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

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-95.706515
Energy at 298.15K-95.712126
HF Energy-95.255176
Nuclear repulsion energy41.909776
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/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' 3490 3396        
2 A' 3084 3001        
3 A' 3001 2921        
4 A' 1658 1614        
5 A' 1510 1469        
6 A' 1457 1418        
7 A' 1176 1145        
8 A' 1057 1028        
9 A' 852 829        
10 A" 3575 3479        
11 A" 3121 3037        
12 A" 1529 1488        
13 A" 1350 1314        
14 A" 971 945        
15 A" 290 282        

Unscaled Zero Point Vibrational Energy (zpe) 14059.5 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 13682.7 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 MP4/aug-cc-pVTZ
ABC
3.44510 0.75532 0.72680

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.709 0.000
N2 0.051 -0.762 0.000
H3 -0.944 1.169 0.000
H4 0.591 1.063 0.880
H5 0.591 1.063 -0.880
H6 -0.453 -1.106 -0.810
H7 -0.453 -1.106 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47091.09711.09141.09142.05072.0507
N21.47092.17282.09692.09691.01481.0148
H31.09712.17281.77301.77302.46452.4645
H41.09142.09691.77301.76022.94172.4086
H51.09142.09691.77301.76022.40862.9417
H62.05071.01482.46452.94172.40861.6205
H72.05071.01482.46452.40862.94171.6205

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 109.818 C1 N2 H7 109.818
N2 C1 H3 114.798 N2 C1 H4 108.940
N2 C1 H5 108.940 H3 C1 H4 108.218
H3 C1 H5 108.218 H4 C1 H5 107.491
H6 N2 H7 105.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability