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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-94.382482
Energy at 298.15K-94.385405
HF Energy-94.015413
Nuclear repulsion energy32.881815
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/TZVP
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' 3631 3441 22.34      
2 A' 3486 3303 0.50      
3 A' 2964 2808 119.41      
4 A' 1730 1639 20.38      
5 A' 1452 1376 22.88      
6 A' 1439 1363 21.56      
7 A' 1093 1036 16.30      
8 A" 1171 1110 9.74      
9 A" 813 771 181.40      

Unscaled Zero Point Vibrational Energy (zpe) 8890.2 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8423.5 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/TZVP
ABC
6.82325 1.13422 0.97255

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.524 0.000
H3 -1.003 1.081 0.000
H4 -0.757 -1.123 0.000
H5 0.943 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31261.10572.08042.0103
N21.31261.92691.01581.0095
H31.10571.92692.21792.8631
H42.08041.01582.21791.7033
H52.01031.00952.86311.7033

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.154 C1 N2 H5 119.352
N2 C1 H3 105.329 H4 N2 H5 114.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability