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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.652372
Energy at 298.15K 
HF Energy-95.253068
Nuclear repulsion energy42.098540
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 MP2/6-311+G(3df,2p)
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' 3555 3354 0.52 105.92 0.07 0.12
2 A' 3134 2956 25.77 82.38 0.41 0.58
3 A' 3046 2873 68.17 142.24 0.07 0.12
4 A' 1663 1569 23.61 2.12 0.75 0.85
5 A' 1526 1439 6.44 4.95 0.73 0.84
6 A' 1475 1391 1.89 0.40 0.68 0.81
7 A' 1184 1117 5.99 0.27 0.22 0.37
8 A' 1086 1024 12.41 10.00 0.12 0.22
9 A' 838 790 144.30 1.38 0.63 0.78
10 A" 3650 3443 6.05 43.19 0.75 0.86
11 A" 3173 2994 21.34 50.91 0.75 0.86
12 A" 1545 1457 4.84 6.04 0.75 0.86
13 A" 1354 1277 0.08 0.71 0.75 0.86
14 A" 982 926 0.01 0.12 0.75 0.86
15 A" 300 283 32.60 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14254.1 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 13447.3 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 MP2/6-311+G(3df,2p)
ABC
3.48230 0.76324 0.73326

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.705 0.000
N2 0.050 -0.756 0.000
H3 -0.942 1.167 0.000
H4 0.587 1.060 0.876
H5 0.587 1.060 -0.876
H6 -0.440 -1.112 -0.811
H7 -0.440 -1.112 0.811

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46071.09381.08791.08792.04852.0485
N21.46072.16322.08722.08721.01151.0115
H31.09382.16321.76561.76562.47002.4700
H41.08792.08721.76561.75252.93582.4037
H51.08792.08721.76561.75252.40372.9358
H62.04851.01152.47002.93582.40371.6212
H72.04851.01152.47002.40372.93581.6212

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 110.600 C1 N2 H7 110.600
N2 C1 H3 114.980 N2 C1 H4 109.086
N2 C1 H5 109.086 H3 C1 H4 108.055
H3 C1 H5 108.055 H4 C1 H5 107.314
H6 N2 H7 106.522
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability