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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-95.549161
Energy at 298.15K-95.554842
HF Energy-95.208517
Nuclear repulsion energy41.805588
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)=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' 3456 3456        
2 A' 3095 3095        
3 A' 2998 2998        
4 A' 1723 1723        
5 A' 1542 1542        
6 A' 1497 1497        
7 A' 1215 1215        
8 A' 1080 1080        
9 A' 915 915        
10 A" 3545 3545        
11 A" 3136 3136        
12 A" 1560 1560        
13 A" 1388 1388        
14 A" 992 992        
15 A" 335 335        

Unscaled Zero Point Vibrational Energy (zpe) 14238.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14238.1 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 QCISD(T)=FULL/6-31G*
ABC
3.39899 0.75477 0.72678

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.707 0.000
N2 0.053 -0.764 0.000
H3 -0.945 1.180 0.000
H4 0.597 1.060 0.884
H5 0.597 1.060 -0.884
H6 -0.467 -1.098 -0.813
H7 -0.467 -1.098 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47021.10461.09691.09692.04702.0470
N21.47022.18512.09882.09881.02181.0218
H31.10462.18511.78141.78142.46632.4663
H41.09692.09881.78141.76882.94532.4078
H51.09692.09881.78141.76882.40782.9453
H62.04701.02182.46632.94532.40781.6266
H72.04701.02182.46632.40782.94531.6266

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 109.130 C1 N2 H7 109.130
N2 C1 H3 115.397 N2 C1 H4 108.818
N2 C1 H5 108.818 H3 C1 H4 108.032
H3 C1 H5 108.032 H4 C1 H5 107.474
H6 N2 H7 105.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability