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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/daug-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 CCD/daug-cc-pVTZ
 hartrees
Energy at 0K-94.405069
Energy at 298.15K-94.407982
HF Energy-94.020628
Nuclear repulsion energy32.936744
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 CCD/daug-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' 3645 3645 32.88      
2 A' 3516 3516 0.53      
3 A' 2955 2955 95.45      
4 A' 1717 1717 31.83      
5 A' 1456 1456 26.05      
6 A' 1418 1418 15.61      
7 A' 1084 1084 17.41      
8 A" 1166 1166 10.70      
9 A" 801 801 155.59      

Unscaled Zero Point Vibrational Energy (zpe) 8878.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8878.3 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 CCD/daug-cc-pVTZ
ABC
6.85110 1.13730 0.97538

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.524 0.000
H3 -1.000 1.089 0.000
H4 -0.759 -1.114 0.000
H5 0.940 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31051.10552.07062.0072
N21.31051.93221.01191.0071
H31.10551.93222.21622.8652
H42.07061.01192.21621.7021
H52.00721.00712.86521.7021

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.651 C1 N2 H5 119.427
N2 C1 H3 105.896 H4 N2 H5 114.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability