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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-94.303406
Energy at 298.15K-94.306326
HF Energy-93.998571
Nuclear repulsion energy32.726024
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/daug-cc-pVDZ
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' 3689 3689 30.46      
2 A' 3552 3552 0.14      
3 A' 2995 2995 108.10      
4 A' 1736 1736 30.52      
5 A' 1454 1454 26.83      
6 A' 1424 1424 15.63      
7 A' 1093 1093 17.49      
8 A" 1163 1163 10.44      
9 A" 802 802 159.18      

Unscaled Zero Point Vibrational Energy (zpe) 8954.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8954.1 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/daug-cc-pVDZ
ABC
6.76773 1.12163 0.96217

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.792 0.000
N2 0.064 -0.529 0.000
H3 -1.010 1.094 0.000
H4 -0.762 -1.120 0.000
H5 0.944 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32051.11502.08252.0183
N21.32051.94531.01531.0104
H31.11501.94532.22782.8816
H42.08251.01532.22781.7084
H52.01831.01042.88161.7084

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.631 C1 N2 H5 119.376
N2 C1 H3 105.713 H4 N2 H5 114.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability