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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-94.441550
Energy at 298.15K-94.444469
HF Energy-94.020675
Nuclear repulsion energy33.010535
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 CCSD=FULL/aug-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' 3643 3464 30.51      
2 A' 3517 3344 0.12      
3 A' 2985 2839 91.97      
4 A' 1723 1639 26.88      
5 A' 1459 1387 21.81      
6 A' 1420 1350 15.35      
7 A' 1083 1030 18.41      
8 A" 1169 1112 11.36      
9 A" 804 765 152.20      

Unscaled Zero Point Vibrational Energy (zpe) 8901.1 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8464.9 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 CCSD=FULL/aug-cc-pVTZ
ABC
6.90524 1.14122 0.97936

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.785 0.000
N2 0.063 -0.523 0.000
H3 -0.994 1.087 0.000
H4 -0.757 -1.114 0.000
H5 0.938 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30821.09882.06832.0031
N21.30821.92571.01031.0050
H31.09881.92572.21342.8561
H42.06831.01032.21341.6981
H52.00311.00502.85611.6981

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.778 C1 N2 H5 119.396
N2 C1 H3 105.940 H4 N2 H5 114.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability