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

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-95.680029
Energy at 298.15K-95.685682
HF Energy-95.253282
Nuclear repulsion energy42.082882
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/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' 3546 3311 0.19      
2 A' 3107 2901 35.03      
3 A' 3025 2825 67.98      
4 A' 1688 1576 20.45      
5 A' 1524 1423 5.50      
6 A' 1478 1380 1.65      
7 A' 1200 1120 9.87      
8 A' 1087 1015 9.65      
9 A' 883 824 139.09      
10 A" 3627 3387 0.65      
11 A" 3142 2933 28.50      
12 A" 1543 1441 3.15      
13 A" 1373 1282 0.09      
14 A" 987 922 0.02      
15 A" 308 287 34.03      

Unscaled Zero Point Vibrational Energy (zpe) 14258.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 13313.0 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/cc-pVTZ
ABC
3.47061 0.76196 0.73359

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.704 0.000
N2 0.052 -0.759 0.000
H3 -0.941 1.167 0.000
H4 0.590 1.062 0.876
H5 0.590 1.062 -0.876
H6 -0.455 -1.099 -0.806
H7 -0.455 -1.099 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46311.09501.08911.08912.03822.0382
N21.46312.16682.09192.09191.01041.0104
H31.09502.16681.76651.76652.45312.4531
H41.08912.09191.76651.75262.93092.4012
H51.08912.09191.76651.75262.40122.9309
H62.03821.01042.45312.93092.40121.6114
H72.03821.01042.45312.40122.93091.6114

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 109.616 C1 N2 H7 109.616
N2 C1 H3 115.029 N2 C1 H4 109.224
N2 C1 H5 109.224 H3 C1 H4 107.961
H3 C1 H5 107.961 H4 C1 H5 107.155
H6 N2 H7 105.766
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability