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

using model chemistry: CCD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-95.613701
Energy at 298.15K-95.619393
HF Energy-95.241807
Nuclear repulsion energy41.940710
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/6-311G**
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' 3545 3386 0.99      
2 A' 3105 2966 41.83      
3 A' 3017 2882 74.60      
4 A' 1681 1605 22.13      
5 A' 1524 1456 6.02      
6 A' 1490 1423 2.46      
7 A' 1209 1155 12.86      
8 A' 1093 1044 8.99      
9 A' 910 869 139.94      
10 A" 3626 3463 0.06      
11 A" 3143 3002 35.14      
12 A" 1543 1474 2.35      
13 A" 1382 1320 0.11      
14 A" 993 948 0.27      
15 A" 334 319 38.26      

Unscaled Zero Point Vibrational Energy (zpe) 14297.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 13655.1 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 CCD/6-311G**
ABC
3.43024 0.75825 0.73020

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.705 0.000
N2 0.052 -0.762 0.000
H3 -0.946 1.170 0.000
H4 0.593 1.064 0.882
H5 0.593 1.064 -0.882
H6 -0.461 -1.096 -0.808
H7 -0.461 -1.096 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46681.10151.09471.09472.03992.0399
N21.46682.17492.09852.09851.01431.0143
H31.10152.17491.77661.77662.45492.4549
H41.09472.09851.77661.76322.93842.4048
H51.09472.09851.77661.76322.40482.9384
H62.03991.01432.45492.93842.40481.6170
H72.03991.01432.45492.40482.93841.6170

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 109.250 C1 N2 H7 109.250
N2 C1 H3 115.000 N2 C1 H4 109.155
N2 C1 H5 109.155 H3 C1 H4 107.987
H3 C1 H5 107.987 H4 C1 H5 107.283
H6 N2 H7 105.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability