return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-340.427682
Energy at 298.15K 
HF Energy-339.379133
Nuclear repulsion energy226.842891
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)=FULL/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 A1 3331 3232        
2 A1 1871 1815        
3 A1 1652 1603        
4 A1 1168 1133        
5 A1 1094 1061        
6 A1 868 842        
7 A1 726 704        
8 A2 754 732        
9 A2 550 533        
10 B1 765 742        
11 B1 691 670        
12 B1 232 225        
13 B2 3304 3206        
14 B2 1343 1303        
15 B2 1076 1044        
16 B2 1035 1005        
17 B2 881 855        
18 B2 513 497        

Unscaled Zero Point Vibrational Energy (zpe) 10926.6 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 10599.9 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)=FULL/aug-cc-pVDZ
ABC
0.30488 0.13684 0.09445

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.791
O2 0.000 0.000 1.992
O3 0.000 1.122 -0.019
O4 0.000 -1.122 -0.019
C5 0.000 0.674 -1.343
C6 0.000 -0.674 -1.343
H7 0.000 1.424 -2.129
H8 0.000 -1.424 -2.129

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20111.38351.38352.23792.23793.24813.2481
O21.20112.30232.30233.40253.40254.35954.3595
O31.38352.30232.24441.39832.23222.13143.3071
O41.38352.30232.24442.23221.39833.30712.1314
C52.23793.40251.39832.23221.34901.08582.2410
C62.23793.40252.23221.39831.34902.24101.0858
H73.24814.35952.13143.30711.08582.24102.8488
H83.24814.35953.30712.13142.24101.08582.8488

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.121 C1 O4 C6 107.121
O2 C1 O3 125.794 O2 C1 O4 125.794
O3 C1 O4 108.411 O3 C5 C6 108.674
O3 C5 H7 117.645 O4 C6 C5 108.674
O4 C6 H8 117.645 C5 C6 H8 133.682
C6 C5 H7 133.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability