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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-95.633906
Energy at 298.15K-95.639573
HF Energy-95.250035
Nuclear repulsion energy41.923646
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 MP4/TZVP
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' 3510 3380        
2 A' 3103 2988        
3 A' 3013 2901        
4 A' 1663 1602        
5 A' 1509 1453        
6 A' 1482 1427        
7 A' 1201 1156        
8 A' 1065 1026        
9 A' 891 858        
10 A" 3602 3468        
11 A" 3144 3027        
12 A" 1530 1473        
13 A" 1369 1318        
14 A" 982 946        
15 A" 324 312        

Unscaled Zero Point Vibrational Energy (zpe) 14193.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 13667.0 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 MP4/TZVP
ABC
3.44332 0.75667 0.72759

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.708 0.000
N2 0.051 -0.762 0.000
H3 -0.945 1.171 0.000
H4 0.591 1.062 0.880
H5 0.591 1.062 -0.880
H6 -0.450 -1.106 -0.813
H7 -0.450 -1.106 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46911.09851.09181.09182.04922.0492
N21.46912.17432.09602.09601.01481.0148
H31.09852.17431.77321.77322.46762.4676
H41.09182.09601.77321.76072.94102.4058
H51.09182.09601.77321.76072.40582.9410
H62.04921.01482.46762.94102.40581.6251
H72.04921.01482.46762.40582.94101.6251

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 109.817 C1 N2 H7 109.817
N2 C1 H3 114.968 N2 C1 H4 108.968
N2 C1 H5 108.968 H3 C1 H4 108.103
H3 C1 H5 108.103 H4 C1 H5 107.483
H6 N2 H7 106.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability