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

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-94.912564
Energy at 298.15K-94.918211
HF Energy-94.679548
Nuclear repulsion energy41.249278
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/3-21G
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' 3366 3294        
2 A' 3063 2998        
3 A' 2956 2893        
4 A' 1748 1711        
5 A' 1578 1544        
6 A' 1507 1475        
7 A' 1191 1165        
8 A' 1020 999        
9 A' 801 784        
10 A" 3460 3387        
11 A" 3103 3037        
12 A" 1601 1567        
13 A" 1384 1355        
14 A" 991 970        
15 A" 333 326        

Unscaled Zero Point Vibrational Energy (zpe) 14049.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 13751.8 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/3-21G
ABC
3.38516 0.72721 0.69726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.048 0.727 0.000
N2 0.048 -0.777 0.000
H3 -0.949 1.206 0.000
H4 0.595 1.071 0.888
H5 0.595 1.071 -0.888
H6 -0.434 -1.135 -0.833
H7 -0.434 -1.135 0.833

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.50381.10681.09791.09792.09592.0959
N21.50382.22022.12212.12211.02711.0271
H31.10682.22021.78601.78602.53812.5381
H41.09792.12211.78601.77522.98122.4350
H51.09792.12211.78601.77522.43502.9812
H62.09591.02712.53812.98122.43501.6666
H72.09591.02712.53812.43502.98121.6666

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 110.390 C1 N2 H7 110.390
N2 C1 H3 115.689 N2 C1 H4 108.297
N2 C1 H5 108.297 H3 C1 H4 108.211
H3 C1 H5 108.211 H4 C1 H5 107.894
H6 N2 H7 108.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability