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

using model chemistry: MP4=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-95.590629
Energy at 298.15K-95.596317
HF Energy-95.220428
Nuclear repulsion energy41.697102
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-pVDZ
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' 3479 3357        
2 A' 3102 2993        
3 A' 3004 2899        
4 A' 1663 1605        
5 A' 1496 1443        
6 A' 1456 1406        
7 A' 1200 1159        
8 A' 1077 1039        
9 A' 914 882        
10 A" 3562 3438        
11 A" 3144 3035        
12 A" 1515 1462        
13 A" 1368 1320        
14 A" 982 948        
15 A" 338 326        

Unscaled Zero Point Vibrational Energy (zpe) 14149.7 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 13655.9 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 MP4=FULL/cc-pVDZ
ABC
3.35818 0.75196 0.72635

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.704 0.000
N2 0.056 -0.768 0.000
H3 -0.947 1.185 0.000
H4 0.602 1.066 0.889
H5 0.602 1.066 -0.889
H6 -0.492 -1.083 -0.807
H7 -0.492 -1.083 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47171.11181.10461.10462.03622.0362
N21.47172.19512.11022.11021.02511.0251
H31.11182.19511.78981.78982.45052.4505
H41.10462.11021.78981.77762.94872.4136
H51.10462.11021.78981.77762.41362.9487
H62.03621.02512.45052.94872.41361.6142
H72.03621.02512.45052.41362.94871.6142

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 107.938 C1 N2 H7 107.938
N2 C1 H3 115.648 N2 C1 H4 109.154
N2 C1 H5 109.154 H3 C1 H4 107.706
H3 C1 H5 107.706 H4 C1 H5 107.145
H6 N2 H7 103.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability