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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-94.905656
Energy at 298.15K-94.911305
HF Energy-94.679903
Nuclear repulsion energy41.336381
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/3-21G*
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' 3395 3247 4.79      
2 A' 3069 2936 34.88      
3 A' 2969 2839 73.01      
4 A' 1759 1683 15.55      
5 A' 1582 1513 8.40      
6 A' 1513 1447 0.93      
7 A' 1195 1143 8.39      
8 A' 1033 988 7.42      
9 A' 807 772 192.10      
10 A" 3486 3334 3.96      
11 A" 3107 2972 30.03      
12 A" 1604 1534 1.20      
13 A" 1390 1330 0.47      
14 A" 995 952        
15 A" 333 319 52.99      

Unscaled Zero Point Vibrational Energy (zpe) 14117.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13503.4 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/3-21G*
ABC
3.39668 0.73114 0.70066

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.048 0.724 0.000
N2 0.048 -0.774 0.000
H3 -0.951 1.201 0.000
H4 0.593 1.071 0.887
H5 0.593 1.071 -0.887
H6 -0.428 -1.136 -0.833
H7 -0.428 -1.136 0.833

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.49851.10611.09751.09752.09342.0934
N21.49852.21292.11892.11891.02501.0250
H31.10612.21291.78501.78502.53562.5356
H41.09752.11891.78501.77402.97892.4331
H51.09752.11891.78501.77402.43312.9789
H62.09341.02502.53562.97892.43311.6651
H72.09341.02502.53562.43312.97891.6651

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 110.705 C1 N2 H7 110.705
N2 C1 H3 115.514 N2 C1 H4 108.430
N2 C1 H5 108.430 H3 C1 H4 108.197
H3 C1 H5 108.197 H4 C1 H5 107.834
H6 N2 H7 108.625
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability