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

using model chemistry: QCISD(TQ)=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 QCISD(TQ)=FULL/6-31G*
 hartrees
Energy at 0K-95.549621
Energy at 298.15K-95.555301
HF Energy-95.208525
Nuclear repulsion energy41.806767
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 QCISD(TQ)=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' 3456 3456        
2 A' 3097 3097        
3 A' 3002 3002        
4 A' 1722 1722        
5 A' 1542 1542        
6 A' 1497 1497        
7 A' 1215 1215        
8 A' 1081 1081        
9 A' 916 916        
10 A" 3544 3544        
11 A" 3138 3138        
12 A" 1560 1560        
13 A" 1388 1388        
14 A" 992 992        
15 A" 334 334        

Unscaled Zero Point Vibrational Energy (zpe) 14241.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14241.4 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 QCISD(TQ)=FULL/6-31G*
ABC
3.39951 0.75478 0.72678

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.707 0.000
N2 0.053 -0.763 0.000
H3 -0.945 1.180 0.000
H4 0.597 1.060 0.884
H5 0.597 1.060 -0.884
H6 -0.467 -1.098 -0.813
H7 -0.467 -1.098 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47021.10441.09671.09672.04712.0471
N21.47022.18482.09862.09861.02191.0219
H31.10442.18481.78121.78122.46612.4661
H41.09672.09861.78121.76852.94522.4077
H51.09672.09861.78121.76852.40772.9452
H62.04711.02192.46612.94522.40771.6268
H72.04711.02192.46612.40772.94521.6268

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 109.133 C1 N2 H7 109.133
N2 C1 H3 115.382 N2 C1 H4 108.812
N2 C1 H5 108.812 H3 C1 H4 108.043
H3 C1 H5 108.043 H4 C1 H5 107.479
H6 N2 H7 105.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability