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

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-340.277262
Energy at 298.15K 
HF Energy-339.339169
Nuclear repulsion energy229.603188
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 MP3=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3431 3431 0.06      
2 A1 2013 2013 655.01      
3 A1 1743 1743 1.56      
4 A1 1240 1240 153.62      
5 A1 1164 1164 26.82      
6 A1 942 942 28.93      
7 A1 760 760 3.84      
8 A2 808 808 0.00      
9 A2 562 562 0.00      
10 B1 800 800 6.52      
11 B1 733 733 82.37      
12 B1 242 242 1.47      
13 B2 3405 3405 7.80      
14 B2 1431 1431 40.87      
15 B2 1155 1155 134.13      
16 B2 1127 1127 6.96      
17 B2 925 925 2.46      
18 B2 540 540 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 11510.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11510.8 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 MP3=FULL/6-31G**
ABC
0.31389 0.13975 0.09670

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.971
O3 0.000 1.106 -0.018
O4 0.000 -1.106 -0.018
C5 0.000 0.665 -1.330
C6 0.000 -0.665 -1.330
H7 0.000 1.405 -2.103
H8 0.000 -1.405 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18941.36451.36452.21362.21363.20823.2082
O21.18942.27552.27553.36713.36714.30914.3091
O31.36452.27552.21171.38412.20372.10613.2636
O41.36452.27552.21172.20371.38413.26362.1061
C52.21363.36711.38412.20371.32961.07022.2095
C62.21363.36712.20371.38411.32962.20951.0702
H73.20824.30912.10613.26361.07022.20952.8103
H83.20824.30913.26362.10612.20951.07022.8103

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 107.281 C1 O4 C6 107.281
O2 C1 O3 125.862 O2 C1 O4 125.862
O3 C1 O4 108.276 O3 C5 C6 108.581
O3 C5 H7 117.644 O4 C6 C5 108.581
O4 C6 H8 117.644 C5 C6 H8 133.775
C6 C5 H7 133.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability