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All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-207.444080
Energy at 298.15K 
HF Energy-206.742917
Nuclear repulsion energy103.966652
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)/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' 3275 3154        
2 A' 3190 3073        
3 A' 3170 3053        
4 A' 1661 1600        
5 A' 1513 1458        
6 A' 1430 1377        
7 A' 1295 1247        
8 A' 1142 1100        
9 A' 884 852        
10 A' 606 583        
11 A' 350 337        
12 A" 966 931        
13 A" 862 830        
14 A" 636 612        
15 A" 134 129        

Unscaled Zero Point Vibrational Energy (zpe) 10556.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 10168.1 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)/TZVP
ABC
1.74699 0.16774 0.15305

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.209 1.231 0.000
C2 0.000 0.653 0.000
N3 -0.038 -0.789 0.000
O4 -1.182 -1.234 0.000
H5 2.100 0.613 0.000
H6 1.325 2.307 0.000
H7 -0.956 1.171 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7
C11.34002.37393.43401.08461.08282.1654
C21.34001.44242.22662.10082.11981.0871
N32.37391.44241.22712.55733.38332.1642
O43.43402.22661.22713.76634.33912.4159
H51.08462.10082.55733.76631.86323.1066
H61.08282.11983.38334.33911.86322.5483
H72.16541.08712.16422.41593.10662.5483

picture of Nitrosoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 117.073 C1 C2 H7 125.980
C2 C1 H5 119.727 C2 C1 H6 121.720
C2 N3 O4 112.796 N3 C2 H7 116.947
H5 C1 H6 118.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability