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

using model chemistry: CCD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-95.602599
Energy at 298.15K 
HF Energy-95.230421
Nuclear repulsion energy41.708370
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 CCD/daug-cc-pVDZ
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' 3511 3511 1.21      
2 A' 3093 3093 34.06      
3 A' 3011 3011 71.00      
4 A' 1665 1665 20.36      
5 A' 1495 1495 5.31      
6 A' 1452 1452 2.44      
7 A' 1180 1180 8.42      
8 A' 1075 1075 11.07      
9 A' 864 864 122.73      
10 A" 3597 3597 0.87      
11 A" 3129 3129 30.17      
12 A" 1513 1513 3.33      
13 A" 1354 1354 0.05      
14 A" 973 973 0.06      
15 A" 302 302 31.68      

Unscaled Zero Point Vibrational Energy (zpe) 14106.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14106.3 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 CCD/daug-cc-pVDZ
ABC
3.39662 0.75000 0.72181

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.710 0.000
N2 0.052 -0.764 0.000
H3 -0.953 1.176 0.000
H4 0.596 1.069 0.888
H5 0.596 1.069 -0.888
H6 -0.457 -1.111 -0.813
H7 -0.457 -1.111 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47381.10751.10191.10192.05762.0576
N21.47382.18462.10882.10881.01951.0195
H31.10752.18461.78861.78862.47712.4771
H41.10192.10881.78861.77552.95892.4225
H51.10192.10881.78861.77552.42252.9589
H62.05761.01952.47712.95892.42251.6257
H72.05761.01952.47712.42252.95891.6257

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 109.882 C1 N2 H7 109.882
N2 C1 H3 114.887 N2 C1 H4 109.066
N2 C1 H5 109.066 H3 C1 H4 108.105
H3 C1 H5 108.105 H4 C1 H5 107.357
H6 N2 H7 105.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability