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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-340.985538
Energy at 298.15K-340.980279
HF Energy-339.338063
Nuclear repulsion energy232.853624
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 HF/6-31G*
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 3533 3329 0.00 87.18 0.10 0.19
2 A1 2113 1991 851.96 6.72 0.46 0.63
3 A1 1865 1758 1.75 30.25 0.12 0.21
4 A1 1316 1240 203.02 3.85 0.71 0.83
5 A1 1238 1166 32.88 14.00 0.38 0.55
6 A1 1017 959 19.27 8.93 0.17 0.29
7 A1 810 763 6.46 3.81 0.42 0.59
8 A2 973 917 0.00 3.02 0.75 0.86
9 A2 615 579 0.00 4.87 0.75 0.86
10 B1 897 845 9.60 0.00 0.75 0.86
11 B1 837 788 109.87 3.56 0.75 0.86
12 B1 253 238 1.36 0.06 0.75 0.86
13 B2 3505 3302 9.18 51.81 0.75 0.86
14 B2 1522 1434 72.51 0.01 0.75 0.86
15 B2 1243 1171 131.90 0.34 0.75 0.86
16 B2 1171 1103 18.12 2.78 0.75 0.86
17 B2 988 931 5.20 3.18 0.75 0.86
18 B2 579 546 0.08 2.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12236.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11529.3 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 MP2=FULL/6-31G*
ABC
0.31031 0.13820 0.09561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.986
O3 0.000 1.112 -0.024
O4 0.000 -1.112 -0.024
C5 0.000 0.668 -1.334
C6 0.000 -0.668 -1.334
H7 0.000 1.415 -2.110
H8 0.000 -1.415 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19981.37621.37622.22262.22263.22303.2230
O21.19982.29722.29723.38623.38624.33314.3331
O31.37622.29722.22491.38322.21012.10753.2767
O41.37622.29722.22492.21011.38323.27672.1075
C52.22263.38621.38322.21011.33551.07712.2224
C62.22263.38622.21011.38321.33552.22241.0771
H73.22304.33312.10753.27671.07712.22242.8296
H83.22304.33313.27672.10752.22241.07712.8296

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 107.778 C1 O4 C6 107.778
O2 C1 O3 126.003 O2 C1 O4 126.003
O3 C1 O4 107.995 O3 C5 C6 108.225
O3 C5 H7 117.770 O4 C6 C5 108.225
O4 C6 H8 117.770 C5 C6 H8 134.006
C6 C5 H7 134.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability