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

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

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**
 hartrees
Energy at 0K-340.872764
Energy at 298.15K 
HF Energy-340.559651
Nuclear repulsion energy228.689092
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**
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 3373 3373 0.11      
2 A1 1939 1939 565.92      
3 A1 1689 1689 1.80      
4 A1 1206 1206 126.10      
5 A1 1136 1136 29.15      
6 A1 899 899 30.90      
7 A1 740 740 2.42      
8 A2 802 802 0.00      
9 A2 568 568 0.00      
10 B1 773 773 0.20      
11 B1 715 715 80.97      
12 B1 244 244 1.08      
13 B2 3349 3349 8.01      
14 B2 1386 1386 26.31      
15 B2 1110 1110 94.15      
16 B2 1047 1047 41.00      
17 B2 904 904 0.43      
18 B2 521 521 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11199.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11199.0 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**
ABC
0.31135 0.13853 0.09587

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

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 1.982
O3 0.000 1.111 -0.023
O4 0.000 -1.111 -0.023
C5 0.000 0.666 -1.333
C6 0.000 -0.666 -1.333
H7 0.000 1.409 -2.109
H8 0.000 -1.409 -2.109

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19551.37491.37492.22192.22193.22013.2201
O21.19552.29252.29253.38143.38144.32684.3268
O31.37492.29252.22211.38332.20782.10693.2710
O41.37492.29252.22212.20781.38333.27102.1069
C52.22193.38141.38332.20781.33261.07392.2152
C62.22193.38142.20781.38331.33262.21521.0739
H73.22014.32682.10693.27101.07392.21522.8171
H83.22014.32683.27102.10692.21521.07392.8171

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 107.330 C1 O4 C6 107.330
O2 C1 O3 126.087 O2 C1 O4 126.087
O3 C1 O4 107.826 O3 C5 C6 108.757
O3 C5 H7 117.516 O4 C6 C5 108.757
O4 C6 H8 117.516 C5 C6 H8 133.728
C6 C5 H7 133.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability