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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-95.545565
Energy at 298.15K-95.551272
HF Energy-95.231421
Nuclear repulsion energy42.097183
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 CISD/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' 3603 3334 1.76      
2 A' 3142 2908 44.69      
3 A' 3051 2823 84.18      
4 A' 1779 1647 34.93      
5 A' 1558 1442 7.13      
6 A' 1521 1407 1.66      
7 A' 1231 1139 15.96      
8 A' 1109 1026 11.29      
9 A' 927 858 170.59      
10 A" 3682 3407 0.13      
11 A" 3180 2943 38.71      
12 A" 1577 1459 3.86      
13 A" 1415 1309 0.06      
14 A" 1010 935 0.01      
15 A" 337 312 45.16      

Unscaled Zero Point Vibrational Energy (zpe) 14561.6 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 13473.8 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 CISD/6-311G*
ABC
3.46717 0.76348 0.73399

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.703 0.000
N2 0.050 -0.758 0.000
H3 -0.944 1.167 0.000
H4 0.589 1.061 0.878
H5 0.589 1.061 -0.878
H6 -0.444 -1.101 -0.810
H7 -0.444 -1.101 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46151.09741.09031.09032.03832.0383
N21.46152.16692.09052.09051.00861.0086
H31.09742.16691.77031.77032.45932.4593
H41.09032.09051.77031.75552.93052.3969
H51.09032.09051.77031.75552.39692.9305
H62.03831.00862.45932.93052.39691.6194
H72.03831.00862.45932.39692.93051.6194

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 109.853 C1 N2 H7 109.853
N2 C1 H3 114.989 N2 C1 H4 109.146
N2 C1 H5 109.146 H3 C1 H4 108.028
H3 C1 H5 108.028 H4 C1 H5 107.230
H6 N2 H7 106.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability