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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*
 hartrees
Energy at 0K-338.878602
Energy at 298.15K 
HF Energy-338.655556
Nuclear repulsion energy223.777294
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/3-21G*
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 3384 3384 0.94      
2 A1 1889 1889 422.71      
3 A1 1635 1635 0.42      
4 A1 1187 1187 48.22      
5 A1 1059 1059 81.00      
6 A1 816 816 33.19      
7 A1 720 720 3.01      
8 A2 875 875 0.00      
9 A2 565 565 0.00      
10 B1 775 775 30.10      
11 B1 711 711 76.65      
12 B1 238 238 3.11      
13 B2 3355 3355 7.41      
14 B2 1354 1354 1.59      
15 B2 1028 1028 63.87      
16 B2 935 935 52.54      
17 B2 845 845 10.87      
18 B2 502 502 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 10935.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10935.4 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 B2PLYP=FULLultrafine/3-21G*
ABC
0.29944 0.13201 0.09162

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.820
O2 0.000 0.000 2.025
O3 0.000 1.141 -0.026
O4 0.000 -1.141 -0.026
C5 0.000 0.667 -1.368
C6 0.000 -0.667 -1.368
H7 0.000 1.402 -2.147
H8 0.000 -1.402 -2.147

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20551.42041.42042.28732.28733.28123.2812
O21.20552.34732.34733.45843.45844.40144.4014
O31.42042.34732.28221.42342.25182.13683.3114
O41.42042.34732.28222.25181.42343.31142.1368
C52.28733.45841.42342.25181.33421.07082.2108
C62.28733.45842.25181.42341.33422.21081.0708
H73.28124.40142.13683.31141.07082.21082.8041
H83.28124.40143.31142.13682.21081.07082.8041

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 107.092 C1 O4 C6 107.092
O2 C1 O3 126.545 O2 C1 O4 126.545
O3 C1 O4 106.910 O3 C5 C6 109.453
O3 C5 H7 117.201 O4 C6 C5 109.453
O4 C6 H8 117.201 C5 C6 H8 133.346
C6 C5 H7 133.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability