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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-340.617201
Energy at 298.15K 
HF Energy-339.464919
Nuclear repulsion energy230.190086
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/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 A1 3355 3157 0.24      
2 A1 1964 1848 676.23      
3 A1 1712 1611 4.40      
4 A1 1221 1150 165.13      
5 A1 1144 1077 24.21      
6 A1 926 871 32.18      
7 A1 756 711 3.93      
8 A2 847 797 0.00      
9 A2 580 546 0.00      
10 B1 810 762 5.23      
11 B1 740 697 82.32      
12 B1 237 223 0.91      
13 B2 3328 3132 9.79      
14 B2 1405 1322 38.25      
15 B2 1134 1068 128.06      
16 B2 1099 1034 0.76      
17 B2 917 863 1.63      
18 B2 542 510 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11358.0 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 10690.1 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/cc-pVTZ
ABC
0.31468 0.14076 0.09725

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

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 1.963
O3 0.000 1.105 -0.017
O4 0.000 -1.105 -0.017
C5 0.000 0.663 -1.325
C6 0.000 -0.663 -1.325
H7 0.000 1.401 -2.102
H8 0.000 -1.401 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18371.36191.36192.20622.20623.20393.2039
O21.18372.26732.26733.35413.35414.29974.2997
O31.36192.26732.21001.38082.19942.10613.2601
O41.36192.26732.21002.19941.38083.26012.1061
C52.20623.35411.38082.19941.32621.07162.2055
C62.20623.35412.19941.38081.32622.20551.0716
H73.20394.29972.10613.26011.07162.20552.8020
H83.20394.29973.26012.10612.20551.07162.8020

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 107.105 C1 O4 C6 107.105
O2 C1 O3 125.770 O2 C1 O4 125.770
O3 C1 O4 108.460 O3 C5 C6 108.666
O3 C5 H7 117.817 O4 C6 C5 108.666
O4 C6 H8 117.817 C5 C6 H8 133.518
C6 C5 H7 133.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability