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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-95.514439
Energy at 298.15K 
HF Energy-95.209132
Nuclear repulsion energy41.974908
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=FULL/6-31G*
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' 3528 3324 0.29 93.41 0.12 0.21
2 A' 3163 2980 37.30 74.31 0.37 0.54
3 A' 3060 2883 73.50 109.26 0.13 0.23
4 A' 1733 1633 27.19 10.03 0.69 0.82
5 A' 1566 1475 7.07 22.13 0.72 0.84
6 A' 1517 1430 1.96 7.94 0.66 0.79
7 A' 1224 1153 10.78 5.30 0.50 0.67
8 A' 1103 1039 6.79 8.96 0.32 0.48
9 A' 910 857 176.11 5.22 0.55 0.71
10 A" 3628 3418 0.21 57.08 0.75 0.86
11 A" 3209 3023 27.77 62.72 0.75 0.86
12 A" 1585 1493 2.16 21.21 0.75 0.86
13 A" 1397 1316 0.05 5.04 0.75 0.86
14 A" 1003 945 0.00 0.57 0.75 0.86
15 A" 343 323 47.88 2.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14483.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 13646.4 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=FULL/6-31G*
ABC
3.43535 0.76080 0.73179

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.704 0.000
N2 0.052 -0.759 0.000
H3 -0.942 1.176 0.000
H4 0.592 1.058 0.880
H5 0.592 1.058 -0.880
H6 -0.457 -1.101 -0.812
H7 -0.457 -1.101 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46361.10011.09211.09212.04372.0437
N21.46362.17592.09032.09031.01751.0175
H31.10012.17591.77311.77312.46602.4660
H41.09212.09031.77311.76092.93712.4011
H51.09212.09031.77311.76092.40112.9371
H62.04371.01752.46602.93712.40111.6247
H72.04371.01752.46602.40112.93711.6247

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 109.609 C1 N2 H7 109.609
N2 C1 H3 115.421 N2 C1 H4 108.883
N2 C1 H5 108.883 H3 C1 H4 107.962
H3 C1 H5 107.962 H4 C1 H5 107.456
H6 N2 H7 105.955
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability