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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-95.696944
Energy at 298.15K-95.702578
HF Energy-95.252914
Nuclear repulsion energy41.958636
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/cc-pVTZ
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' 3498 3390        
2 A' 3086 2991        
3 A' 3000 2908        
4 A' 1664 1613        
5 A' 1508 1461        
6 A' 1456 1411        
7 A' 1186 1150        
8 A' 1064 1031        
9 A' 876 849        
10 A" 3582 3472        
11 A" 3123 3027        
12 A" 1528 1481        
13 A" 1357 1315        
14 A" 975 945        
15 A" 301 292        

Unscaled Zero Point Vibrational Energy (zpe) 14102.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 13668.0 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/cc-pVTZ
ABC
3.44751 0.75698 0.72947

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.706 0.000
N2 0.053 -0.763 0.000
H3 -0.941 1.172 0.000
H4 0.593 1.063 0.878
H5 0.593 1.063 -0.878
H6 -0.464 -1.096 -0.806
H7 -0.464 -1.096 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46911.09701.09081.09082.04092.0409
N21.46912.17502.09662.09661.01391.0139
H31.09702.17501.77031.77032.45392.4539
H41.09082.09661.77031.75632.93502.4045
H51.09082.09661.77031.75632.40452.9350
H62.04091.01392.45392.93502.40451.6127
H72.04091.01392.45392.40452.93501.6127

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 109.183 C1 N2 H7 109.183
N2 C1 H3 115.126 N2 C1 H4 109.074
N2 C1 H5 109.074 H3 C1 H4 108.029
H3 C1 H5 108.029 H4 C1 H5 107.228
H6 N2 H7 105.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability