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

using model chemistry: MP2=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-95.618410
Energy at 298.15K 
HF Energy-95.227140
Nuclear repulsion energy42.135568
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=FULL/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' 3579 3364 0.37 83.55 0.11 0.19
2 A' 3175 2984 29.15 67.34 0.42 0.59
3 A' 3077 2892 57.72 103.36 0.09 0.17
4 A' 1694 1592 22.12 6.75 0.70 0.83
5 A' 1549 1456 6.21 15.81 0.72 0.84
6 A' 1493 1403 1.27 4.39 0.64 0.78
7 A' 1210 1138 7.89 2.64 0.59 0.74
8 A' 1103 1037 7.39 8.56 0.27 0.42
9 A' 887 833 148.38 3.04 0.58 0.73
10 A" 3674 3453 2.68 48.11 0.75 0.86
11 A" 3218 3024 19.41 56.08 0.75 0.86
12 A" 1568 1474 2.58 15.97 0.75 0.86
13 A" 1378 1295 0.13 2.66 0.75 0.86
14 A" 998 938 0.04 0.32 0.75 0.86
15 A" 327 307 37.07 1.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14464.2 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 13594.9 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=FULL/6-31G(2df,p)
ABC
3.46931 0.76513 0.73682

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.701 0.000
N2 0.052 -0.758 0.000
H3 -0.937 1.170 0.000
H4 0.590 1.059 0.876
H5 0.590 1.059 -0.876
H6 -0.460 -1.093 -0.805
H7 -0.460 -1.093 0.805

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45951.09501.08841.08842.03262.0326
N21.45952.16752.08752.08751.01141.0114
H31.09502.16751.76441.76442.44942.4494
H41.08842.08751.76441.75212.92582.3958
H51.08842.08751.76441.75212.39582.9258
H62.03261.01142.44942.92582.39581.6098
H72.03261.01142.44942.39582.92581.6098

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 109.356 C1 N2 H7 109.356
N2 C1 H3 115.364 N2 C1 H4 109.164
N2 C1 H5 109.164 H3 C1 H4 107.824
H3 C1 H5 107.824 H4 C1 H5 107.199
H6 N2 H7 105.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability