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

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-340.889037
Energy at 298.15K 
HF Energy-340.570942
Nuclear repulsion energy228.467237
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/6-31+G**
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 3371 3206 0.56      
2 A1 1902 1809 680.08      
3 A1 1674 1592 3.58      
4 A1 1199 1140 139.97      
5 A1 1126 1071 37.44      
6 A1 894 850 35.92      
7 A1 737 701 3.02      
8 A2 804 764 0.00      
9 A2 563 535 0.00      
10 B1 764 727 0.20      
11 B1 711 676 99.50      
12 B1 238 226 0.94      
13 B2 3347 3183 11.85      
14 B2 1373 1306 27.28      
15 B2 1102 1048 100.21      
16 B2 1042 991 43.20      
17 B2 899 855 0.02      
18 B2 517 491 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11129.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 10584.5 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/6-31+G**
ABC
0.31114 0.13814 0.09567

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.985
O3 0.000 1.111 -0.023
O4 0.000 -1.111 -0.023
C5 0.000 0.667 -1.335
C6 0.000 -0.667 -1.335
H7 0.000 1.411 -2.110
H8 0.000 -1.411 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19751.37501.37502.22492.22493.22283.2228
O21.19752.29462.29463.38643.38644.33124.3312
O31.37502.29462.22191.38532.21002.10863.2737
O41.37502.29462.22192.21001.38533.27372.1086
C52.22493.38641.38532.21001.33441.07422.2181
C62.22493.38642.21001.38531.33442.21811.0742
H73.22284.33122.10863.27371.07422.21812.8222
H83.22284.33123.27372.10862.21811.07422.8222

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 107.419 C1 O4 C6 107.419
O2 C1 O3 126.103 O2 C1 O4 126.103
O3 C1 O4 107.794 O3 C5 C6 108.684
O3 C5 H7 117.482 O4 C6 C5 108.684
O4 C6 H8 117.482 C5 C6 H8 133.834
C6 C5 H7 133.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability