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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-95.577197
Energy at 298.15K-95.582890
HF Energy-95.221340
Nuclear repulsion energy42.039732
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/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' 3580 3357 1.14      
2 A' 3166 2968 44.24      
3 A' 3072 2880 73.64      
4 A' 1719 1612 22.57      
5 A' 1562 1465 6.10      
6 A' 1517 1422 3.09      
7 A' 1224 1147 12.65      
8 A' 1102 1033 7.52      
9 A' 905 848 155.65      
10 A" 3670 3441 0.21      
11 A" 3207 3007 34.52      
12 A" 1581 1482 1.23      
13 A" 1398 1311 0.01      
14 A" 999 936 0.16      
15 A" 337 316 43.07      

Unscaled Zero Point Vibrational Energy (zpe) 14518.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 13612.8 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/6-31G**
ABC
3.45568 0.76133 0.73275

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.704 0.000
N2 0.052 -0.760 0.000
H3 -0.940 1.171 0.000
H4 0.590 1.059 0.878
H5 0.590 1.059 -0.878
H6 -0.458 -1.097 -0.808
H7 -0.458 -1.097 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46421.09641.08941.08942.03892.0389
N21.46422.17102.09072.09071.01331.0133
H31.09642.17101.76751.76752.45532.4553
H41.08942.09071.76751.75672.93122.3986
H51.08942.09071.76751.75672.39862.9312
H62.03891.01332.45532.93122.39861.6159
H72.03891.01332.45532.39862.93121.6159

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 109.414 C1 N2 H7 109.414
N2 C1 H3 115.204 N2 C1 H4 109.030
N2 C1 H5 109.030 H3 C1 H4 107.923
H3 C1 H5 107.923 H4 C1 H5 107.464
H6 N2 H7 105.758
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability