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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-95.660765
Energy at 298.15K 
HF Energy-95.257223
Nuclear repulsion energy42.106160
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/Def2TZVPP
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' 3548 3376 0.16 104.35 0.08 0.15
2 A' 3135 2983 29.48 82.60 0.38 0.55
3 A' 3046 2898 67.08 147.63 0.07 0.13
4 A' 1666 1585 20.53 5.13 0.71 0.83
5 A' 1520 1446 6.20 10.88 0.66 0.80
6 A' 1471 1399 1.79 1.81 0.57 0.73
7 A' 1189 1132 6.78 1.56 0.52 0.69
8 A' 1083 1030 9.81 9.85 0.22 0.36
9 A' 858 816 148.32 1.44 0.61 0.76
10 A" 3641 3464 3.21 48.49 0.75 0.86
11 A" 3175 3021 23.28 57.77 0.75 0.86
12 A" 1540 1466 3.69 10.21 0.75 0.86
13 A" 1358 1292 0.08 1.29 0.75 0.86
14 A" 984 936 0.00 0.00 0.75 0.86
15 A" 307 292 35.08 0.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14258.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13567.4 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/Def2TZVPP
ABC
3.47794 0.76297 0.73401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.704 0.000
N2 0.051 -0.758 0.000
H3 -0.940 1.167 0.000
H4 0.589 1.060 0.876
H5 0.589 1.060 -0.876
H6 -0.450 -1.102 -0.807
H7 -0.450 -1.102 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46211.09351.08741.08742.04122.0412
N21.46212.16522.08812.08811.01071.0107
H31.09352.16521.76461.76462.45832.4583
H41.08742.08811.76461.75142.93032.3998
H51.08742.08811.76461.75142.39982.9303
H62.04121.01072.45832.93032.39981.6146
H72.04121.01072.45832.39982.93031.6146

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 109.926 C1 N2 H7 109.926
N2 C1 H3 115.068 N2 C1 H4 109.087
N2 C1 H5 109.087 H3 C1 H4 108.022
H3 C1 H5 108.022 H4 C1 H5 107.280
H6 N2 H7 106.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability