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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-18.345616
Energy at 298.15K 
HF Energy-18.061920
Nuclear repulsion energy26.216174
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/CEP-31G*
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' 3521 3343 0.60 86.57 0.11 0.20
2 A' 3152 2992 53.67 77.88 0.40 0.57
3 A' 3051 2896 87.66 132.73 0.08 0.14
4 A' 1708 1622 28.25 11.67 0.71 0.83
5 A' 1522 1445 7.12 18.85 0.74 0.85
6 A' 1480 1405 2.37 5.23 0.65 0.78
7 A' 1198 1138 10.06 6.29 0.52 0.69
8 A' 1073 1018 11.54 15.31 0.30 0.46
9 A' 906 860 164.49 4.76 0.46 0.63
10 A" 3626 3442 0.02 50.08 0.75 0.86
11 A" 3196 3034 43.03 64.26 0.75 0.86
12 A" 1542 1464 3.05 20.70 0.75 0.86
13 A" 1371 1302 0.29 6.88 0.75 0.86
14 A" 980 930 0.06 0.29 0.75 0.86
15 A" 336 319 51.35 1.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14329.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 13604.5 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/CEP-31G*
ABC
3.35260 0.74175 0.71438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.715 0.000
N2 0.053 -0.771 0.000
H3 -0.954 1.184 0.000
H4 0.601 1.065 0.892
H5 0.601 1.065 -0.892
H6 -0.467 -1.105 -0.818
H7 -0.467 -1.105 0.818

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.48611.11111.10371.10372.06192.0619
N21.48612.19952.11372.11371.02501.0250
H31.11112.19951.79671.79672.47912.4791
H41.10372.11371.79671.78332.96192.4201
H51.10372.11371.79671.78332.42012.9619
H62.06191.02502.47912.96192.42011.6350
H72.06191.02502.47912.42012.96191.6350

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 109.011 C1 N2 H7 109.011
N2 C1 H3 114.986 N2 C1 H4 108.501
N2 C1 H5 108.501 H3 C1 H4 108.431
H3 C1 H5 108.431 H4 C1 H5 107.772
H6 N2 H7 105.800
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability