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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-93.643963
Energy at 298.15K-93.646915
HF Energy-93.451667
Nuclear repulsion energy32.443625
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/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' 3566 3332 15.91      
2 A' 3415 3191 1.94      
3 A' 2819 2635 148.88      
4 A' 1802 1683 17.04      
5 A' 1463 1367 34.98      
6 A' 1377 1287 12.19      
7 A' 1111 1038 21.46      
8 A" 1179 1102 9.46      
9 A" 929 868 266.48      

Unscaled Zero Point Vibrational Energy (zpe) 8830.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8251.1 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/3-21G*
ABC
6.75712 1.09648 0.94340

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.799 0.000
N2 0.063 -0.534 0.000
H3 -1.013 1.116 0.000
H4 -0.753 -1.150 0.000
H5 0.951 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33351.12162.11322.0288
N21.33351.97001.02201.0150
H31.12161.97002.28122.9055
H42.11321.02202.28121.7088
H52.02881.01502.90551.7088

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.068 C1 N2 H5 118.892
N2 C1 H3 106.404 H4 N2 H5 114.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability