return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-95.392799
Energy at 298.15K-95.398406
HF Energy-95.169156
Nuclear repulsion energy41.633376
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/6-31G
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' 3564 3564 0.46      
2 A' 3093 3093 45.05      
3 A' 2987 2987 92.85      
4 A' 1764 1764 26.10      
5 A' 1562 1562 8.34      
6 A' 1522 1522 1.54      
7 A' 1193 1193 10.58      
8 A' 1084 1084 6.63      
9 A' 735 735 288.10      
10 A" 3672 3672 0.00      
11 A" 3137 3137 37.71      
12 A" 1584 1584 1.98      
13 A" 1387 1387 0.09      
14 A" 992 992 0.31      
15 A" 314 314 52.65      

Unscaled Zero Point Vibrational Energy (zpe) 14295.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14295.1 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/6-31G
ABC
3.46823 0.74451 0.70906

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 0.719 0.000
N2 0.039 -0.758 0.000
H3 -0.963 1.189 0.000
H4 0.582 1.074 0.886
H5 0.582 1.074 -0.886
H6 -0.357 -1.172 -0.837
H7 -0.357 -1.172 0.837

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47711.10711.09821.09822.10532.1053
N21.47712.18972.10652.10651.01441.0144
H31.10712.18971.78491.78492.57682.5768
H41.09822.10651.78491.77252.98252.4346
H51.09822.10651.78491.77252.43462.9825
H62.10531.01442.57682.98252.43461.6746
H72.10531.01442.57682.43462.98251.6746

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 114.058 C1 N2 H7 114.058
N2 C1 H3 115.101 N2 C1 H4 108.873
N2 C1 H5 108.873 H3 C1 H4 108.068
H3 C1 H5 108.068 H4 C1 H5 107.615
H6 N2 H7 111.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability