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

using model chemistry: MP2/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-95.578913
Energy at 298.15K-95.584563
HF Energy-95.240242
Nuclear repulsion energy41.765603
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/Sadlej_pVTZ
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' 3510 3377 0.91      
2 A' 3107 2990 28.88      
3 A' 3012 2898 69.68      
4 A' 1654 1591 20.14      
5 A' 1496 1439 5.80      
6 A' 1449 1394 2.73      
7 A' 1170 1126 7.49      
8 A' 1078 1038 12.10      
9 A' 858 825 123.84      
10 A" 3609 3472 2.89      
11 A" 3149 3029 23.21      
12 A" 1514 1457 3.57      
13 A" 1342 1291 0.11      
14 A" 970 933 0.03      
15 A" 317 305 31.56      

Unscaled Zero Point Vibrational Energy (zpe) 14116.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 13581.7 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/Sadlej_pVTZ
ABC
3.39409 0.75403 0.72588

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.706 0.000
N2 0.052 -0.762 0.000
H3 -0.950 1.180 0.000
H4 0.598 1.067 0.887
H5 0.598 1.067 -0.887
H6 -0.462 -1.108 -0.813
H7 -0.462 -1.108 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46781.10831.10251.10252.05272.0527
N21.46782.18502.10472.10471.02161.0216
H31.10832.18501.78781.78782.47632.4763
H41.10252.10471.78781.77402.95662.4204
H51.10252.10471.78781.77402.42042.9566
H62.05271.02162.47632.95662.42041.6252
H72.05271.02162.47632.42042.95661.6252

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 109.788 C1 N2 H7 109.788
N2 C1 H3 115.316 N2 C1 H4 109.117
N2 C1 H5 109.117 H3 C1 H4 107.930
H3 C1 H5 107.930 H4 C1 H5 107.126
H6 N2 H7 105.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability