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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-95.548997
Energy at 298.15K-95.554678
HF Energy-95.208532
Nuclear repulsion energy41.810002
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 CCSD(T)=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' 3457 3356        
2 A' 3096 3005        
3 A' 3000 2912        
4 A' 1723 1673        
5 A' 1542 1497        
6 A' 1497 1453        
7 A' 1216 1180        
8 A' 1081 1050        
9 A' 916 889        
10 A" 3546 3442        
11 A" 3137 3045        
12 A" 1560 1514        
13 A" 1388 1347        
14 A" 992 963        
15 A" 335 325        

Unscaled Zero Point Vibrational Energy (zpe) 14243.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 13825.8 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 CCSD(T)=FULL/6-31G*
ABC
3.39966 0.75496 0.72695

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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
C11.47001.10451.09681.09682.04692.0469
N21.47002.18472.09852.09851.02181.0218
H31.10452.18471.78121.78122.46612.4661
H41.09682.09851.78121.76872.94512.4077
H51.09682.09851.78121.76872.40772.9451
H62.04691.02182.46612.94512.40771.6266
H72.04691.02182.46612.40772.94511.6266

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 109.138 C1 N2 H7 109.138
N2 C1 H3 115.392 N2 C1 H4 108.820
N2 C1 H5 108.820 H3 C1 H4 108.034
H3 C1 H5 108.034 H4 C1 H5 107.472
H6 N2 H7 105.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability