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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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=FULLultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-341.103026
Energy at 298.15K 
HF Energy-340.684526
Nuclear repulsion energy229.836571
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=FULLultrafine/6-311+G(3df,2p)
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 3340 3340 0.72      
2 A1 1904 1904 687.64      
3 A1 1664 1664 4.96      
4 A1 1197 1197 137.28      
5 A1 1126 1126 38.16      
6 A1 899 899 38.35      
7 A1 744 744 3.14      
8 A2 839 839 0.00      
9 A2 584 584 0.00      
10 B1 785 785 1.67      
11 B1 722 722 88.28      
12 B1 243 243 0.52      
13 B2 3316 3316 10.94      
14 B2 1374 1374 23.69      
15 B2 1104 1104 98.16      
16 B2 1035 1035 37.27      
17 B2 900 900 0.00      
18 B2 527 527 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11150.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11150.8 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=FULLultrafine/6-311+G(3df,2p)
ABC
0.31476 0.13988 0.09684

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

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 1.971
O3 0.000 1.105 -0.022
O4 0.000 -1.105 -0.022
C5 0.000 0.663 -1.327
C6 0.000 -0.663 -1.327
H7 0.000 1.402 -2.103
H8 0.000 -1.402 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18631.36751.36752.21342.21343.21003.2100
O21.18632.27812.27813.36403.36404.30844.3084
O31.36752.27812.20921.37812.19782.10263.2583
O41.36752.27812.20922.19781.37813.25832.1026
C52.21343.36401.37812.19781.32671.07142.2065
C62.21343.36402.19781.37811.32672.20651.0714
H73.21004.30842.10263.25831.07142.20652.8045
H83.21004.30843.25832.10262.20651.07142.8045

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 107.446 C1 O4 C6 107.446
O2 C1 O3 126.121 O2 C1 O4 126.121
O3 C1 O4 107.759 O3 C5 C6 108.674
O3 C5 H7 117.723 O4 C6 C5 108.674
O4 C6 H8 117.723 C5 C6 H8 133.602
C6 C5 H7 133.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability