DFT study of structural and vibrational properties of guanidinium derivatives

For the conformations 1 and 2 of the guanidinium formate in aqueous solution, we found infrared frequencies at 558 and 525 cm−1, corresponding to the CN3 bending, at 1112 and 1132 cm−1, corresponding to the NH2 rock and twist motions, at 1671 and 1661 cm−1, corresponding to the “scissors” motions of the C, N and H atoms, and at 3200-3500 cm−1, corresponding to the NH2 motions. The C-O and C-H vibrations of the formic acid part were found at 1331 and at 1035 cm−1, and at 1317 and at 1048 cm−1, for conformation 1 and conformation 2, respectively.