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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-94.369362
Energy at 298.15K-94.372289
HF Energy-94.018780
Nuclear repulsion energy33.054259
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/cc-pVTZ
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' 3714 3453 30.33      
2 A' 3586 3334 0.27      
3 A' 3011 2800 104.33      
4 A' 1742 1620 28.29      
5 A' 1476 1373 19.96      
6 A' 1443 1342 17.47      
7 A' 1100 1023 18.83      
8 A" 1190 1106 12.36      
9 A" 811 754 164.09      

Unscaled Zero Point Vibrational Energy (zpe) 9036.4 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 8402.0 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/cc-pVTZ
ABC
6.92920 1.14348 0.98151

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.784 0.000
N2 0.063 -0.523 0.000
H3 -0.995 1.087 0.000
H4 -0.754 -1.111 0.000
H5 0.935 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30691.10032.06352.0001
N21.30691.92681.00661.0021
H31.10031.92682.21162.8548
H42.06351.00662.21161.6923
H52.00011.00212.85481.6923

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.736 C1 N2 H5 119.459
N2 C1 H3 106.022 H4 N2 H5 114.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability