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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-340.425817
Energy at 298.15K 
HF Energy-339.379424
Nuclear repulsion energy226.991385
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 CCSD(T)=FULL/aug-cc-pVDZ
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 3332 3237        
2 A1 1876 1822        
3 A1 1655 1607        
4 A1 1171 1137        
5 A1 1098 1066        
6 A1 873 848        
7 A1 729 708        
8 A2 760 738        
9 A2 551 536        
10 B1 768 746        
11 B1 694 674        
12 B1 233 227        
13 B2 3306 3211        
14 B2 1346 1308        
15 B2 1080 1049        
16 B2 1041 1011        
17 B2 884 858        
18 B2 515 500        

Unscaled Zero Point Vibrational Energy (zpe) 10956.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 10640.8 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
0.30524 0.13705 0.09458

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.789
O2 0.000 0.000 1.990
O3 0.000 1.121 -0.018
O4 0.000 -1.121 -0.018
C5 0.000 0.674 -1.342
C6 0.000 -0.674 -1.342
H7 0.000 1.424 -2.128
H8 0.000 -1.424 -2.128

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20061.38201.38202.23602.23603.24633.2463
O21.20062.30012.30013.40003.40004.35714.3571
O31.38202.30012.24271.39762.23112.13123.3060
O41.38202.30012.24272.23111.39763.30602.1312
C52.23603.40001.39762.23111.34861.08582.2406
C62.23603.40002.23111.39761.34862.24061.0858
H73.24634.35712.13123.30601.08582.24062.8482
H83.24634.35713.30602.13122.24061.08582.8482

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 107.110 C1 O4 C6 107.110
O2 C1 O3 125.765 O2 C1 O4 125.765
O3 C1 O4 108.471 O3 C5 C6 108.655
O3 C5 H7 117.673 O4 C6 C5 108.655
O4 C6 H8 117.673 C5 C6 H8 133.672
C6 C5 H7 133.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability