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All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-207.399977
Energy at 298.15K 
HF Energy-206.704279
Nuclear repulsion energy103.214146
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(T)/aug-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' 3259 3187        
2 A' 3172 3101        
3 A' 3148 3078        
4 A' 1643 1606        
5 A' 1505 1471        
6 A' 1401 1370        
7 A' 1264 1236        
8 A' 1128 1103        
9 A' 879 859        
10 A' 596 583        
11 A' 340 333        
12 A" 970 948        
13 A" 944 923        
14 A" 645 630        
15 A" 157 153        

Unscaled Zero Point Vibrational Energy (zpe) 10524.3 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 10290.7 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(T)/aug-cc-pVDZ
ABC
1.71508 0.16563 0.15104

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.229 1.230 0.000
C2 0.000 0.655 0.000
N3 -0.044 -0.792 0.000
O4 -1.197 -1.233 0.000
H5 2.123 0.596 0.000
H6 1.353 2.318 0.000
H7 -0.962 1.186 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7
C11.35672.38913.45771.09671.09502.1915
C21.35671.44732.23602.12402.14391.0990
N32.38911.44731.23512.57323.40912.1803
O43.45772.23601.23513.79104.37232.4306
H51.09672.12402.57323.79101.88693.1414
H61.09502.14393.40914.37231.88692.5771
H72.19151.09902.18032.43063.14142.5771

picture of Nitrosoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 116.828 C1 C2 H7 126.029
C2 C1 H5 119.560 C2 C1 H6 121.591
C2 N3 O4 112.697 N3 C2 H7 117.144
H5 C1 H6 118.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability