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: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-95.706405
Energy at 298.15K-95.712016
HF Energy-95.255199
Nuclear repulsion energy41.917148
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 QCISD(T)/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' 3492 3376        
2 A' 3076 2974        
3 A' 2996 2897        
4 A' 1661 1606        
5 A' 1510 1459        
6 A' 1459 1411        
7 A' 1178 1138        
8 A' 1059 1024        
9 A' 854 826        
10 A" 3573 3455        
11 A" 3112 3009        
12 A" 1529 1478        
13 A" 1352 1307        
14 A" 972 939        
15 A" 289 280        

Unscaled Zero Point Vibrational Energy (zpe) 14056.1 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 13589.4 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 QCISD(T)/aug-cc-pVTZ
ABC
3.44523 0.75573 0.72716

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.708 0.000
N2 0.051 -0.762 0.000
H3 -0.945 1.168 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
C11.47041.09741.09171.09172.05022.0502
N21.47042.17212.09702.09701.01451.0145
H31.09742.17211.77331.77332.46382.4638
H41.09172.09701.77331.76052.94162.4084
H51.09172.09701.77331.76052.40842.9416
H62.05021.01452.46382.94162.40841.6203
H72.05021.01452.46382.40842.94161.6203

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 109.829 C1 N2 H7 109.829
N2 C1 H3 114.767 N2 C1 H4 108.971
N2 C1 H5 108.971 H3 C1 H4 108.206
H3 C1 H5 108.206 H4 C1 H5 107.482
H6 N2 H7 105.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability