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

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-95.725028
Energy at 298.15K-95.730651
HF Energy-95.255898
Nuclear repulsion energy42.220038
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 MP3=FULL/aug-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' 3592 3592 0.72      
2 A' 3126 3126 27.30      
3 A' 3052 3052 68.07      
4 A' 1689 1689 21.90      
5 A' 1537 1537 6.18      
6 A' 1484 1484 1.70      
7 A' 1200 1200 7.02      
8 A' 1096 1096 13.17      
9 A' 849 849 136.45      
10 A" 3659 3659 3.57      
11 A" 3154 3154 24.47      
12 A" 1556 1556 4.39      
13 A" 1373 1373 0.07      
14 A" 985 985 0.00      
15 A" 289 289 31.91      

Unscaled Zero Point Vibrational Energy (zpe) 14319.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14319.9 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 MP3=FULL/aug-cc-pVTZ
ABC
3.49829 0.76749 0.73746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.703 0.000
N2 0.050 -0.755 0.000
H3 -0.942 1.160 0.000
H4 0.586 1.059 0.874
H5 0.586 1.059 -0.874
H6 -0.438 -1.106 -0.808
H7 -0.438 -1.106 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45721.09161.08601.08602.03952.0395
N21.45722.15562.08372.08371.00651.0065
H31.09162.15561.76311.76312.45712.4571
H41.08602.08371.76311.74892.92642.3954
H51.08602.08371.76311.74892.39542.9264
H62.03951.00652.45712.92642.39541.6156
H72.03951.00652.45712.39542.92641.6156

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 110.409 C1 N2 H7 110.409
N2 C1 H3 114.743 N2 C1 H4 109.164
N2 C1 H5 109.164 H3 C1 H4 108.124
H3 C1 H5 108.124 H4 C1 H5 107.264
H6 N2 H7 106.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability