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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-94.315743
Energy at 298.15K-94.318661
HF Energy-93.998933
Nuclear repulsion energy32.730625
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 QCISD/6-311G*
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' 3638 3483 16.80      
2 A' 3486 3337 2.77      
3 A' 2909 2785 132.33      
4 A' 1773 1697 19.15      
5 A' 1446 1384 26.26      
6 A' 1432 1371 10.11      
7 A' 1100 1053 20.39      
8 A" 1165 1116 14.66      
9 A" 807 773 198.97      

Unscaled Zero Point Vibrational Energy (zpe) 8877.8 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8499.6 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 QCISD/6-311G*
ABC
6.77218 1.12212 0.96262

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.793 0.000
N2 0.063 -0.527 0.000
H3 -1.012 1.082 0.000
H4 -0.755 -1.130 0.000
H5 0.944 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32051.11392.09042.0170
N21.32051.93601.01681.0100
H31.11391.93602.22742.8729
H42.09041.01682.22741.7034
H52.01701.01002.87291.7034

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.367 C1 N2 H5 119.269
N2 C1 H3 105.041 H4 N2 H5 114.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability