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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-95.582447
Energy at 298.15K-95.588130
HF Energy-95.230632
Nuclear repulsion energy41.840631
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(T)/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' 3491 3361        
2 A' 3066 2952        
3 A' 2971 2860        
4 A' 1741 1676        
5 A' 1520 1464        
6 A' 1482 1427        
7 A' 1207 1162        
8 A' 1072 1032        
9 A' 919 885        
10 A" 3574 3442        
11 A" 3105 2989        
12 A" 1539 1482        
13 A" 1385 1334        
14 A" 986 950        
15 A" 333 321        

Unscaled Zero Point Vibrational Energy (zpe) 14194.8 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 13666.7 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(T)/6-311G*
ABC
3.41456 0.75451 0.72612

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.707 0.000
N2 0.052 -0.764 0.000
H3 -0.947 1.177 0.000
H4 0.595 1.063 0.883
H5 0.595 1.063 -0.883
H6 -0.457 -1.099 -0.813
H7 -0.457 -1.099 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47131.10391.09651.09652.04492.0449
N21.47132.18332.10122.10121.01611.0161
H31.10392.18331.78121.78122.46622.4662
H41.09652.10121.78121.76612.94282.4056
H51.09652.10121.78121.76612.40562.9428
H62.04491.01612.46622.94282.40561.6268
H72.04491.01612.46622.40562.94281.6268

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 109.227 C1 N2 H7 109.227
N2 C1 H3 115.204 N2 C1 H4 108.951
N2 C1 H5 108.951 H3 C1 H4 108.086
H3 C1 H5 108.086 H4 C1 H5 107.283
H6 N2 H7 106.359
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability