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

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

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/6-31+G**
 hartrees
Energy at 0K-95.568017
Energy at 298.15K 
HF Energy-95.225856
Nuclear repulsion energy42.074552
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/6-31+G**
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 3378 0.11 94.96 0.09 0.16
2 A' 3187 2993 33.15 83.70 0.49 0.66
3 A' 3087 2899 81.18 129.73 0.09 0.17
4 A' 1705 1602 37.05 4.60 0.71 0.83
5 A' 1551 1457 7.29 12.17 0.73 0.84
6 A' 1505 1414 3.18 4.13 0.75 0.86
7 A' 1206 1132 9.67 0.91 0.74 0.85
8 A' 1097 1031 12.51 10.41 0.20 0.33
9 A' 865 812 189.04 2.68 0.69 0.82
10 A" 3704 3479 4.27 46.51 0.75 0.86
11 A" 3233 3037 27.04 60.33 0.75 0.86
12 A" 1571 1476 3.73 12.91 0.75 0.86
13 A" 1377 1293 0.05 2.47 0.75 0.86
14 A" 990 930 0.00 0.06 0.75 0.86
15 A" 328 308 43.22 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14500.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 13618.8 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/6-31+G**
ABC
3.48195 0.76256 0.73146

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.048 0.707 0.000
N2 0.048 -0.755 0.000
H3 -0.943 1.170 0.000
H4 0.586 1.057 0.877
H5 0.586 1.057 -0.877
H6 -0.429 -1.118 -0.815
H7 -0.429 -1.118 0.815

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46201.09401.08731.08732.05452.0545
N21.46202.16522.08452.08451.01191.0119
H31.09402.16521.76651.76652.48192.4819
H41.08732.08451.76651.75472.93722.4013
H51.08732.08451.76651.75472.40132.9372
H62.05451.01192.48192.93722.40131.6301
H72.05451.01192.48192.40132.93721.6301

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 110.979 C1 N2 H7 110.979
N2 C1 H3 115.042 N2 C1 H4 108.817
N2 C1 H5 108.817 H3 C1 H4 108.162
H3 C1 H5 108.162 H4 C1 H5 107.600
H6 N2 H7 107.314
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability