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

using model chemistry: CCSD=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-340.744486
Energy at 298.15K 
HF Energy-339.480151
Nuclear repulsion energy230.543088
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/Def2TZVPP
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 3359 3359 0.38      
2 A1 1959 1959 702.35      
3 A1 1713 1713 4.92      
4 A1 1223 1223 167.01      
5 A1 1147 1147 28.46      
6 A1 927 927 33.97      
7 A1 757 757 3.98      
8 A2 858 858 0.00      
9 A2 583 583 0.00      
10 B1 812 812 3.55      
11 B1 747 747 84.62      
12 B1 237 237 0.76      
13 B2 3332 3332 10.49      
14 B2 1406 1406 37.00      
15 B2 1133 1133 128.03      
16 B2 1099 1099 3.22      
17 B2 918 918 1.33      
18 B2 542 542 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11377.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11377.6 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 CCSD=FULL/Def2TZVPP
ABC
0.31583 0.14112 0.09754

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
O2 0.000 0.000 1.960
O3 0.000 1.103 -0.017
O4 0.000 -1.103 -0.017
C5 0.000 0.662 -1.324
C6 0.000 -0.662 -1.324
H7 0.000 1.399 -2.098
H8 0.000 -1.399 -2.098

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18121.36001.36002.20422.20423.19913.1991
O21.18122.26382.26383.34973.34974.29254.2925
O31.36002.26382.20581.37912.19602.10223.2543
O41.36002.26382.20582.19601.37913.25432.1022
C52.20423.34971.37912.19601.32401.06912.2016
C62.20423.34972.19601.37911.32402.20161.0691
H73.19914.29252.10223.25431.06912.20162.7978
H83.19914.29253.25432.10222.20161.06912.7978

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 107.164 C1 O4 C6 107.164
O2 C1 O3 125.809 O2 C1 O4 125.809
O3 C1 O4 108.381 O3 C5 C6 108.645
O3 C5 H7 117.784 O4 C6 C5 108.645
O4 C6 H8 117.784 C5 C6 H8 133.571
C6 C5 H7 133.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability