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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-94.135431
Energy at 298.15K 
HF Energy-94.029962
Nuclear repulsion energy40.909568
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/STO-3G
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' 3596 3135 15.80 41.14 0.09 0.17
2 A' 3510 3060 7.24 29.74 0.64 0.78
3 A' 3343 2915 9.66 33.81 0.04 0.07
4 A' 1917 1672 4.99 10.77 0.71 0.83
5 A' 1722 1502 3.46 16.99 0.75 0.86
6 A' 1634 1425 3.62 3.91 0.75 0.86
7 A' 1352 1179 14.42 4.30 0.73 0.84
8 A' 1159 1011 0.33 9.45 0.35 0.52
9 A' 1026 894 47.68 2.96 0.54 0.70
10 A" 3781 3297 16.91 27.09 0.75 0.86
11 A" 3549 3095 1.76 25.64 0.75 0.86
12 A" 1735 1513 0.34 15.88 0.75 0.86
13 A" 1538 1341 1.22 9.80 0.75 0.86
14 A" 1060 925 0.58 0.45 0.75 0.86
15 A" 354 309 36.52 1.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 15638.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 13635.0 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/STO-3G
ABC
3.21996 0.72093 0.69975

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.065 0.722 0.000
N2 0.065 -0.794 0.000
H3 -0.948 1.179 0.000
H4 0.605 1.080 0.896
H5 0.605 1.080 -0.896
H6 -0.553 -1.056 -0.819
H7 -0.553 -1.056 0.819

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.51621.11091.10571.10572.05292.0529
N21.51622.21742.14612.14611.05891.0589
H31.11092.21741.79531.79532.41242.4124
H41.10572.14611.79531.79272.97392.4305
H51.10572.14611.79531.79272.43052.9739
H62.05291.05892.41242.97392.43051.6380
H72.05291.05892.41242.43052.97391.6380

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 104.318 C1 N2 H7 104.318
N2 C1 H3 114.257 N2 C1 H4 108.870
N2 C1 H5 108.870 H3 C1 H4 108.182
H3 C1 H5 108.182 H4 C1 H5 108.331
H6 N2 H7 101.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability