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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-341.089256
Energy at 298.15K 
HF Energy-340.686172
Nuclear repulsion energy229.660957
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 B2PLYP=FULL/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 3345 3197 0.26      
2 A1 1915 1830 629.40      
3 A1 1672 1598 3.26      
4 A1 1197 1144 131.22      
5 A1 1126 1076 36.68      
6 A1 896 857 35.93      
7 A1 744 711 3.04      
8 A2 840 803 0.00      
9 A2 585 559 0.00      
10 B1 787 752 0.78      
11 B1 727 695 84.58      
12 B1 244 233 0.74      
13 B2 3319 3172 9.33      
14 B2 1376 1315 23.92      
15 B2 1104 1056 99.36      
16 B2 1033 987 34.35      
17 B2 900 860 0.06      
18 B2 527 504 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11167.6 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 10674.0 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 B2PLYP=FULL/cc-pVTZ
ABC
0.31393 0.13976 0.09671

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

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 1.972
O3 0.000 1.107 -0.021
O4 0.000 -1.107 -0.021
C5 0.000 0.663 -1.328
C6 0.000 -0.663 -1.328
H7 0.000 1.400 -2.104
H8 0.000 -1.400 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18681.36961.36962.21422.21423.21003.2100
O21.18682.28002.28003.36533.36534.30924.3092
O31.36962.28002.21401.37962.19982.10283.2587
O41.36962.28002.21402.19981.37963.25872.1028
C52.21423.36531.37962.19981.32601.07002.2037
C62.21423.36532.19981.37961.32602.20371.0700
H73.21004.30922.10283.25871.07002.20372.7991
H83.21004.30923.25872.10282.20371.07002.7991

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 107.299 C1 O4 C6 107.299
O2 C1 O3 126.073 O2 C1 O4 126.073
O3 C1 O4 107.853 O3 C5 C6 108.775
O3 C5 H7 117.727 O4 C6 C5 108.775
O4 C6 H8 117.727 C5 C6 H8 133.499
C6 C5 H7 133.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability