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All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-207.573204
Energy at 298.15K 
HF Energy-206.753722
Nuclear repulsion energy104.209403
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-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' 3257 3148        
2 A' 3176 3070        
3 A' 3153 3048        
4 A' 1654 1599        
5 A' 1515 1464        
6 A' 1412 1365        
7 A' 1275 1233        
8 A' 1136 1099        
9 A' 885 855        
10 A' 604 584        
11 A' 343 332        
12 A" 982 949        
13 A" 963 931        
14 A" 654 632        
15 A" 158 153        

Unscaled Zero Point Vibrational Energy (zpe) 10583.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 10231.6 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(T)/aug-cc-pVTZ
ABC
1.75232 0.16871 0.15389

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.213 1.222 0.000
C2 0.000 0.652 0.000
N3 -0.041 -0.784 0.000
O4 -1.183 -1.227 0.000
H5 2.096 0.594 0.000
H6 1.334 2.297 0.000
H7 -0.952 1.173 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7
C11.33982.36493.42561.08381.08192.1656
C21.33981.43582.22022.09672.11811.0858
N32.36491.43581.22492.54253.37332.1583
O43.42562.22021.22493.75054.33052.4112
H51.08382.09672.54253.75051.86553.1029
H61.08192.11813.37334.33051.86552.5479
H72.16561.08582.15832.41123.10292.5479

picture of Nitrosoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 116.823 C1 C2 H7 126.128
C2 C1 H5 119.416 C2 C1 H6 121.637
C2 N3 O4 112.882 N3 C2 H7 117.049
H5 C1 H6 118.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability