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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-95.628498
Energy at 298.15K-95.634169
HF Energy-95.226971
Nuclear repulsion energy42.015343
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3566 3378 0.15      
2 A' 3143 2977 32.47      
3 A' 3057 2895 57.11      
4 A' 1703 1613 21.97      
5 A' 1539 1458 5.46      
6 A' 1496 1417 1.28      
7 A' 1212 1148 10.99      
8 A' 1093 1035 7.46      
9 A' 899 851 140.33      
10 A" 3649 3457 0.75      
11 A" 3181 3013 23.51      
12 A" 1556 1474 2.27      
13 A" 1384 1311 0.06      
14 A" 994 941 0.00      
15 A" 321 304 36.38      

Unscaled Zero Point Vibrational Energy (zpe) 14395.9 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13635.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G(2df,p)
ABC
3.44922 0.76025 0.73227

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.704 0.000
N2 0.053 -0.761 0.000
H3 -0.941 1.170 0.000
H4 0.591 1.062 0.879
H5 0.591 1.062 -0.879
H6 -0.462 -1.095 -0.806
H7 -0.462 -1.095 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46501.09771.09161.09162.03692.0369
N21.46502.17192.09492.09491.01281.0128
H31.09772.17191.76991.76992.45092.4509
H41.09162.09491.76991.75872.93292.4016
H51.09162.09491.76991.75872.40162.9329
H62.03691.01282.45092.93292.40161.6116
H72.03691.01282.45092.40162.93291.6116

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.222 C1 N2 H7 109.222
N2 C1 H3 115.130 N2 C1 H4 109.174
N2 C1 H5 109.174 H3 C1 H4 107.882
H3 C1 H5 107.882 H4 C1 H5 107.322
H6 N2 H7 105.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability