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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-337.965770
Energy at 298.15K 
HF Energy-337.430248
Nuclear repulsion energy225.699231
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 CID/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 3447 3211 0.84      
2 A1 1996 1859 535.21      
3 A1 1726 1608 0.06      
4 A1 1230 1146 62.70      
5 A1 1117 1041 105.21      
6 A1 886 826 28.30      
7 A1 759 707 4.93      
8 A2 928 865 0.00      
9 A2 576 537 0.00      
10 B1 822 766 15.05      
11 B1 766 713 111.32      
12 B1 236 220 4.08      
13 B2 3414 3181 8.71      
14 B2 1407 1311 8.20      
15 B2 1078 1005 113.16      
16 B2 1035 964 44.99      
17 B2 915 852 0.46      
18 B2 538 501 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11437.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10655.5 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 CID/3-21G
ABC
0.30656 0.13392 0.09321

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.813
O2 0.000 0.000 2.007
O3 0.000 1.125 -0.019
O4 0.000 -1.125 -0.019
C5 0.000 0.662 -1.362
C6 0.000 -0.662 -1.362
H7 0.000 1.398 -2.136
H8 0.000 -1.398 -2.136

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19361.39991.39992.27392.27393.26413.2641
O21.19362.31772.31773.43343.43344.37264.3726
O31.39992.31772.25091.42042.23592.13443.2941
O41.39992.31772.25092.23591.42043.29412.1344
C52.27393.43341.42042.23591.32461.06822.2013
C62.27393.43342.23591.42041.32462.20131.0682
H73.26414.37262.13443.29411.06822.20132.7969
H83.26414.37263.29412.13442.20131.06822.7969

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 107.462 C1 O4 C6 107.462
O2 C1 O3 126.491 O2 C1 O4 126.491
O3 C1 O4 107.018 O3 C5 C6 109.029
O3 C5 H7 117.409 O4 C6 C5 109.029
O4 C6 H8 117.409 C5 C6 H8 133.562
C6 C5 H7 133.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability