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

using model chemistry: MP4=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-95.728461
Energy at 298.15K-95.734115
HF Energy-95.253249
Nuclear repulsion energy42.102994
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=FULL/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' 3519 3388        
2 A' 3095 2980        
3 A' 3017 2905        
4 A' 1669 1607        
5 A' 1520 1464        
6 A' 1467 1412        
7 A' 1191 1147        
8 A' 1075 1035        
9 A' 876 843        
10 A" 3600 3466        
11 A" 3124 3008        
12 A" 1541 1484        
13 A" 1362 1311        
14 A" 979 943        
15 A" 314 302        

Unscaled Zero Point Vibrational Energy (zpe) 14173.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 13647.8 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=FULL/cc-pVTZ
ABC
3.47241 0.76273 0.73451

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.703 0.000
N2 0.052 -0.760 0.000
H3 -0.937 1.170 0.000
H4 0.591 1.059 0.874
H5 0.591 1.059 -0.874
H6 -0.458 -1.095 -0.806
H7 -0.458 -1.095 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46301.09321.08721.08722.03612.0361
N21.46302.16792.08852.08851.01131.0113
H31.09322.16791.76431.76432.45172.4517
H41.08722.08851.76431.74872.92682.3970
H51.08722.08851.76431.74872.39702.9268
H62.03611.01132.45172.92682.39701.6130
H72.03611.01132.45172.39702.92681.6130

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 109.396 C1 N2 H7 109.396
N2 C1 H3 115.251 N2 C1 H4 109.076
N2 C1 H5 109.076 H3 C1 H4 108.031
H3 C1 H5 108.031 H4 C1 H5 107.073
H6 N2 H7 105.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability