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

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-95.601789
Energy at 298.15K 
HF Energy-95.226976
Nuclear repulsion energy42.044918
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3566 3368 0.31 84.10 0.11 0.19
2 A' 3162 2986 29.55 67.73 0.42 0.59
3 A' 3067 2896 57.49 103.66 0.09 0.17
4 A' 1686 1593 21.90 6.78 0.70 0.83
5 A' 1536 1451 5.96 15.87 0.72 0.84
6 A' 1486 1404 1.30 4.41 0.64 0.78
7 A' 1205 1138 8.58 2.72 0.59 0.74
8 A' 1093 1032 6.88 8.78 0.27 0.42
9 A' 886 837 145.70 3.07 0.57 0.73
10 A" 3660 3457 2.41 48.50 0.75 0.86
11 A" 3204 3027 19.84 56.44 0.75 0.86
12 A" 1555 1469 2.48 15.95 0.75 0.86
13 A" 1373 1297 0.11 2.90 0.75 0.86
14 A" 991 936 0.02 0.30 0.75 0.86
15 A" 326 308 36.92 1.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14398.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 13599.0 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 MP2/6-31G(2df,p)
ABC
3.45327 0.76158 0.73359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.703 0.000
N2 0.053 -0.761 0.000
H3 -0.939 1.173 0.000
H4 0.592 1.060 0.878
H5 0.592 1.060 -0.878
H6 -0.464 -1.093 -0.806
H7 -0.464 -1.093 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46351.09701.09061.09062.03512.0351
N21.46352.17292.09212.09211.01311.0131
H31.09702.17291.76781.76782.45162.4516
H41.09062.09211.76781.75652.93022.3991
H51.09062.09211.76781.75652.39912.9302
H62.03511.01312.45162.93022.39911.6113
H72.03511.01312.45162.39912.93021.6113

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 109.162 C1 N2 H7 109.162
N2 C1 H3 115.381 N2 C1 H4 109.120
N2 C1 H5 109.120 H3 C1 H4 107.823
H3 C1 H5 107.823 H4 C1 H5 107.277
H6 N2 H7 105.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability