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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-340.959690
Energy at 298.15K 
HF Energy-340.587624
Nuclear repulsion energy229.660166
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/6-31G(2df,p)
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 3357 3357 0.18      
2 A1 1942 1942 566.69      
3 A1 1676 1676 2.05      
4 A1 1204 1204 126.19      
5 A1 1130 1130 25.11      
6 A1 904 904 30.11      
7 A1 746 746 2.64      
8 A2 806 806 0.00      
9 A2 582 582 0.00      
10 B1 798 798 3.08      
11 B1 731 731 73.29      
12 B1 247 247 0.80      
13 B2 3330 3330 8.94      
14 B2 1375 1375 23.66      
15 B2 1107 1107 85.48      
16 B2 1042 1042 35.00      
17 B2 906 906 0.41      
18 B2 526 526 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11203.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11203.9 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/6-31G(2df,p)
ABC
0.31325 0.13996 0.09674

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
O2 0.000 0.000 1.971
O3 0.000 1.107 -0.022
O4 0.000 -1.107 -0.022
C5 0.000 0.664 -1.326
C6 0.000 -0.664 -1.326
H7 0.000 1.407 -2.101
H8 0.000 -1.407 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18731.36931.36932.21222.21223.20973.2097
O21.18732.27962.27963.36363.36364.30844.3084
O31.36932.27962.21491.37792.20042.10123.2628
O41.36932.27962.21492.20041.37793.26282.1012
C52.21223.36361.37792.20041.32881.07312.2113
C62.21223.36362.20041.37791.32882.21131.0731
H73.20974.30842.10123.26281.07312.21132.8132
H83.20974.30843.26282.10122.21131.07312.8132

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 107.270 C1 O4 C6 107.270
O2 C1 O3 126.024 O2 C1 O4 126.024
O3 C1 O4 107.952 O3 C5 C6 108.754
O3 C5 H7 117.484 O4 C6 C5 108.754
O4 C6 H8 117.484 C5 C6 H8 133.762
C6 C5 H7 133.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability