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

using model chemistry: QCISD(T)/daug-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)/daug-cc-pVTZ
 hartrees
Energy at 0K-95.707165
Energy at 298.15K 
HF Energy-95.255277
Nuclear repulsion energy41.915054
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)/daug-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 3492        
2 A' 3076 3076        
3 A' 2996 2996        
4 A' 1662 1662        
5 A' 1508 1508        
6 A' 1459 1459        
7 A' 1177 1177        
8 A' 1059 1059        
9 A' 856 856        
10 A" 3573 3573        
11 A" 3112 3112        
12 A" 1528 1528        
13 A" 1353 1353        
14 A" 972 972        
15 A" 289 289        

Unscaled Zero Point Vibrational Energy (zpe) 14056.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14056.2 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)/daug-cc-pVTZ
ABC
3.44477 0.75568 0.72708

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-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
N21.47042.17202.09722.09721.01451.0145
H31.09742.17201.77331.77332.46382.4638
H41.09172.09721.77331.76062.94182.4085
H51.09172.09721.77331.76062.40852.9418
H62.05021.01452.46382.94182.40851.6206
H72.05021.01452.46382.40852.94181.6206

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 109.828 C1 N2 H7 109.828
N2 C1 H3 114.751 N2 C1 H4 108.977
N2 C1 H5 108.977 H3 C1 H4 108.207
H3 C1 H5 108.207 H4 C1 H5 107.486
H6 N2 H7 106.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability