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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-340.726262
Energy at 298.15K-340.721083
HF Energy-339.334094
Nuclear repulsion energy233.113222
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 CBS-Q
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 3516 3516 0.00 86.19 0.10 0.19
2 A1 2115 2115 883.49 6.77 0.46 0.63
3 A1 1864 1864 1.92 30.03 0.11 0.20
4 A1 1310 1310 212.41 3.44 0.71 0.83
5 A1 1230 1230 27.21 14.46 0.37 0.54
6 A1 1014 1014 20.74 8.26 0.18 0.30
7 A1 810 810 7.15 3.84 0.45 0.62
8 A2 962 962 0.00 2.87 0.75 0.86
9 A2 618 618 0.00 4.58 0.75 0.86
10 B1 903 903 18.72 0.09 0.75 0.86
11 B1 833 833 100.13 3.25 0.75 0.86
12 B1 252 252 1.51 0.06 0.75 0.86
13 B2 3487 3487 10.09 51.80 0.75 0.86
14 B2 1514 1514 81.65 0.00 0.75 0.86
15 B2 1234 1234 140.69 0.36 0.75 0.86
16 B2 1164 1164 12.41 3.02 0.75 0.86
17 B2 988 988 3.53 3.01 0.75 0.86
18 B2 585 585 0.03 2.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12199.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12199.3 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 CBS-Q
ABC
0.30898 0.13937 0.09605

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.772
O2 0.000 0.000 1.939
O3 0.000 1.084 -0.013
O4 0.000 -1.084 -0.013
C5 0.000 0.656 -1.314
C6 0.000 -0.656 -1.314
H7 0.000 1.399 -2.081
H8 0.000 -1.399 -2.081

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.16661.33871.33872.18682.18683.17803.1780
O21.16662.23302.23303.31823.31824.25654.2565
O31.33872.23302.16781.36902.17212.09173.2311
O41.33872.23302.16782.17211.36903.23112.0917
C52.18683.31821.36902.17211.31191.06812.1935
C62.18683.31822.17211.36901.31192.19351.0681
H73.17804.25652.09173.23111.06812.19352.7978
H83.17804.25653.23112.09172.19351.06812.7978

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 107.724 C1 O4 C6 107.724
O2 C1 O3 125.938 O2 C1 O4 125.938
O3 C1 O4 108.124 O3 C5 C6 108.215
O3 C5 H7 117.714 O4 C6 C5 108.215
O4 C6 H8 117.714 C5 C6 H8 134.072
C6 C5 H7 134.072
Electronic energy levels
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