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

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-95.605007
Energy at 298.15K-95.610706
HF Energy-95.231257
Nuclear repulsion energy42.033943
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 MP3=FULL/6-311G*
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' 3576 3576 1.62      
2 A' 3123 3123 40.27      
3 A' 3030 3030 77.85      
4 A' 1762 1762 35.54      
5 A' 1540 1540 7.21      
6 A' 1504 1504 1.55      
7 A' 1218 1218 15.04      
8 A' 1102 1102 9.59      
9 A' 921 921 169.82      
10 A" 3657 3657 0.09      
11 A" 3162 3162 33.90      
12 A" 1558 1558 4.37      
13 A" 1400 1400 0.13      
14 A" 1000 1000 0.00      
15 A" 337 337 45.22      

Unscaled Zero Point Vibrational Energy (zpe) 14445.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14445.3 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 MP3=FULL/6-311G*
ABC
3.45284 0.76152 0.73215

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.704 0.000
N2 0.050 -0.760 0.000
H3 -0.945 1.170 0.000
H4 0.591 1.062 0.879
H5 0.591 1.062 -0.879
H6 -0.446 -1.100 -0.812
H7 -0.446 -1.100 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46361.09931.09221.09222.03962.0396
N21.46362.17122.09322.09321.01061.0106
H31.09932.17121.77331.77332.46182.4618
H41.09222.09321.77331.75802.93382.3986
H51.09222.09321.77331.75802.39862.9338
H62.03961.01062.46182.93382.39861.6231
H72.03961.01062.46182.39862.93381.6231

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 109.692 C1 N2 H7 109.692
N2 C1 H3 115.072 N2 C1 H4 109.114
N2 C1 H5 109.114 H3 C1 H4 108.035
H3 C1 H5 108.035 H4 C1 H5 107.189
H6 N2 H7 106.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability