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

using model chemistry: CCSD=FULL/daug-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 CCSD=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-340.390488
Energy at 298.15K 
HF Energy-339.384407
Nuclear repulsion energy228.103884
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=FULL/daug-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 902 902 0.82      
2 ?a 902 902 36.42      
3 A1 3354 3354 0.32      
4 A1 1917 1917 716.90      
5 A1 1696 1696 5.71      
6 A1 1194 1194 149.78      
7 A1 1119 1119 40.25      
8 A1 744 744 4.18      
9 A2 818 818 0.00      
10 A2 565 565 0.00      
11 B1 794 794 4.36      
12 B1 727 727 82.17      
13 B1 235 235 0.79      
14 B2 3327 3327 9.70      
15 B2 1372 1372 35.62      
16 B2 1106 1106 126.99      
17 B2 1072 1072 1.25      
18 B2 529 529 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11186.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11186.4 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=FULL/daug-cc-pVDZ
ABC
0.30878 0.13830 0.09552

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

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 1.980
O3 0.000 1.115 -0.017
O4 0.000 -1.115 -0.017
C5 0.000 0.671 -1.337
C6 0.000 -0.671 -1.337
H7 0.000 1.417 -2.121
H8 0.000 -1.417 -2.121

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19471.37321.37322.22592.22593.23393.2339
O21.19472.28682.28683.38433.38434.33944.3394
O31.37322.28682.22941.39312.22072.12633.2927
O41.37322.28682.22942.22071.39313.29272.1263
C52.22593.38431.39312.22071.34141.08292.2306
C62.22593.38432.22071.39311.34142.23061.0829
H73.23394.33942.12633.29271.08292.23062.8349
H83.23394.33943.29272.12632.23061.08292.8349

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 107.148 C1 O4 C6 107.148
O2 C1 O3 125.734 O2 C1 O4 125.734
O3 C1 O4 108.533 O3 C5 C6 108.585
O3 C5 H7 117.815 O4 C6 C5 108.585
O4 C6 H8 117.815 C5 C6 H8 133.600
C6 C5 H7 133.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability