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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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=FULLultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-341.107486
Energy at 298.15K 
HF Energy-340.691746
Nuclear repulsion energy229.611286
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=FULLultrafine/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 ?a 895 895 0.00      
2 ?a 894 894 39.19      
3 A1 3338 3338 0.67      
4 A1 1898 1898 685.00      
5 A1 1666 1666 5.13      
6 A1 1192 1192 136.76      
7 A1 1121 1121 39.34      
8 A1 742 742 3.36      
9 A2 846 846 0.00      
10 A2 583 583 0.00      
11 B1 786 786 0.12      
12 B1 731 731 87.69      
13 B1 244 244 0.56      
14 B2 3312 3312 10.66      
15 B2 1367 1367 23.38      
16 B2 1098 1098 96.33      
17 B2 1030 1030 38.12      
18 B2 524 524 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11133.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11133.1 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=FULLultrafine/daug-cc-pVTZ
ABC
0.31416 0.13960 0.09665

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

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 1.973
O3 0.000 1.106 -0.022
O4 0.000 -1.106 -0.022
C5 0.000 0.663 -1.329
C6 0.000 -0.663 -1.329
H7 0.000 1.401 -2.104
H8 0.000 -1.401 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18741.36941.36942.21562.21563.21153.2115
O21.18742.28072.28073.36743.36744.31124.3112
O31.36942.28072.21251.38002.19972.10343.2595
O41.36942.28072.21252.19971.38003.25952.1034
C52.21563.36741.38002.19971.32621.07072.2052
C62.21563.36742.19971.38001.32622.20521.0707
H73.21154.31122.10343.25951.07072.20522.8023
H83.21154.31123.25952.10342.20521.07072.8023

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 107.383 C1 O4 C6 107.383
O2 C1 O3 126.114 O2 C1 O4 126.114
O3 C1 O4 107.772 O3 C5 C6 108.731
O3 C5 H7 117.695 O4 C6 C5 108.731
O4 C6 H8 117.695 C5 C6 H8 133.574
C6 C5 H7 133.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability