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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-95.755254
Energy at 298.15K 
HF Energy-95.261892
Nuclear repulsion energy42.243785
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/aug-cc-pVQZ
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' 3563 3408 0.70 124.01 0.06 0.11
2 A' 3143 3006 24.30 83.04 0.40 0.57
3 A' 3054 2921 66.31 163.35 0.05 0.10
4 A' 1666 1593 21.59 2.21 0.73 0.84
5 A' 1525 1459 6.49 4.59 0.70 0.82
6 A' 1472 1408 1.65 0.40 0.52 0.68
7 A' 1184 1132 5.79 0.43 0.07 0.13
8 A' 1090 1042 13.09 9.97 0.12 0.21
9 A' 831 795 140.89 1.23 0.24 0.39
10 A" 3658 3499 6.77 41.65 0.75 0.86
11 A" 3184 3045 19.58 49.41 0.75 0.86
12 A" 1545 1478 4.92 5.08 0.75 0.86
13 A" 1356 1297 0.11 0.31 0.75 0.86
14 A" 980 938 0.01 0.07 0.75 0.86
15 A" 299 286 31.52 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14274.9 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 13652.5 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=FULL/aug-cc-pVQZ
ABC
3.50605 0.76868 0.73827

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.702 0.000
N2 0.049 -0.753 0.000
H3 -0.940 1.162 0.000
H4 0.585 1.057 0.873
H5 0.585 1.057 -0.873
H6 -0.435 -1.109 -0.809
H7 -0.435 -1.109 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45541.09051.08451.08452.04222.0422
N21.45542.15542.08002.08001.00771.0077
H31.09052.15541.76061.76062.46332.4633
H41.08452.08001.76061.74682.92642.3955
H51.08452.08001.76061.74682.39552.9264
H62.04221.00772.46332.92642.39551.6173
H72.04221.00772.46332.39552.92641.6173

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 110.703 C1 N2 H7 110.703
N2 C1 H3 114.937 N2 C1 H4 109.086
N2 C1 H5 109.086 H3 C1 H4 108.088
H3 C1 H5 108.088 H4 C1 H5 107.291
H6 N2 H7 106.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability