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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-94.280166
Energy at 298.15K-94.283080
HF Energy-93.989548
Nuclear repulsion energy32.756151
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 CID/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' 3698 3417 26.85      
2 A' 3562 3291 0.29      
3 A' 2993 2765 136.68      
4 A' 1723 1592 25.75      
5 A' 1484 1371 16.84      
6 A' 1432 1323 19.39      
7 A' 1090 1007 17.06      
8 A" 1184 1094 11.42      
9 A" 782 723 167.83      

Unscaled Zero Point Vibrational Energy (zpe) 8973.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8291.3 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 CID/cc-pVDZ
ABC
6.73847 1.12744 0.96584

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.791 0.000
N2 0.064 -0.525 0.000
H3 -1.016 1.085 0.000
H4 -0.757 -1.128 0.000
H5 0.947 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31601.11892.08682.0171
N21.31601.93861.01821.0137
H31.11891.93862.22802.8800
H42.08681.01822.22801.7072
H52.01711.01372.88001.7072

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.294 C1 N2 H5 119.383
N2 C1 H3 105.246 H4 N2 H5 114.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability