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All results from a given calculation for CHNH2 (aminomethylene)

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-94.290473
Energy at 298.15K-94.293405
HF Energy-93.999518
Nuclear repulsion energy32.908772
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' 3712 3435 18.88      
2 A' 3573 3306 0.44      
3 A' 2988 2765 127.22      
4 A' 1802 1667 25.01      
5 A' 1478 1368 20.53      
6 A' 1465 1356 21.24      
7 A' 1121 1037 19.96      
8 A" 1192 1103 13.74      
9 A" 824 762 207.85      

Unscaled Zero Point Vibrational Energy (zpe) 9077.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8399.1 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 CISD/6-311G*
ABC
6.85078 1.13421 0.97311

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 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -1.005 1.081 0.000
H4 -0.754 -1.121 0.000
H5 0.939 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31301.10742.07672.0072
N21.31301.92871.01121.0053
H31.10741.92872.21682.8609
H42.07671.01122.21681.6960
H52.00721.00532.86091.6960

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.142 C1 N2 H5 119.354
N2 C1 H3 105.344 H4 N2 H5 114.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability