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

using model chemistry: CCSD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31+G**
 hartrees
Energy at 0K-340.286231
Energy at 298.15K 
HF Energy-339.345434
Nuclear repulsion energy228.490777
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 CCSD/6-31+G**
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 3397 3172 0.23      
2 A1 1938 1810 719.21      
3 A1 1715 1602 3.61      
4 A1 1217 1137 152.99      
5 A1 1141 1066 43.02      
6 A1 914 853 34.14      
7 A1 746 696 3.83      
8 A2 786 734 0.00      
9 A2 544 508 0.00      
10 B1 774 722 1.26      
11 B1 715 668 100.75      
12 B1 227 212 1.32      
13 B2 3372 3149 10.07      
14 B2 1400 1308 36.70      
15 B2 1124 1049 143.93      
16 B2 1099 1026 0.07      
17 B2 909 849 0.95      
18 B2 527 493 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11272.1 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 10525.9 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 CCSD/6-31+G**
ABC
0.31090 0.13837 0.09575

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.981
O3 0.000 1.112 -0.019
O4 0.000 -1.112 -0.019
C5 0.000 0.667 -1.336
C6 0.000 -0.667 -1.336
H7 0.000 1.411 -2.110
H8 0.000 -1.411 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19641.37181.37182.22382.22383.22053.2205
O21.19642.28832.28833.38423.38424.32794.3279
O31.37182.28832.22331.39062.21352.11253.2768
O41.37182.28832.22332.21351.39063.27682.1125
C52.22383.38421.39062.21351.33401.07332.2174
C62.22383.38422.21351.39061.33402.21741.0733
H73.22054.32792.11253.27681.07332.21742.8221
H83.22054.32793.27682.11252.21741.07332.8221

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 107.221 C1 O4 C6 107.221
O2 C1 O3 125.868 O2 C1 O4 125.868
O3 C1 O4 108.264 O3 C5 C6 108.647
O3 C5 H7 117.468 O4 C6 C5 108.647
O4 C6 H8 117.468 C5 C6 H8 133.885
C6 C5 H7 133.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability