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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-338.058390
Energy at 298.15K 
HF Energy-337.422637
Nuclear repulsion energy222.389702
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 MP2/3-21G
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 3378 3224 0.58      
2 A1 1856 1771 386.80      
3 A1 1603 1530 0.33      
4 A1 1192 1138 45.48      
5 A1 1051 1003 92.86      
6 A1 803 766 42.01      
7 A1 716 684 2.79      
8 A2 830 792 0.00      
9 A2 557 532 0.00      
10 B1 761 726 23.04      
11 B1 700 669 82.16      
12 B1 232 221 3.67      
13 B2 3348 3196 5.31      
14 B2 1361 1299 1.01      
15 B2 1028 981 48.51      
16 B2 928 886 70.99      
17 B2 842 804 15.86      
18 B2 507 484 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 10845.8 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 10352.3 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 MP2/3-21G
ABC
0.29450 0.13071 0.09053

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.823
O2 0.000 0.000 2.036
O3 0.000 1.152 -0.026
O4 0.000 -1.152 -0.026
C5 0.000 0.671 -1.375
C6 0.000 -0.671 -1.375
H7 0.000 1.407 -2.156
H8 0.000 -1.407 -2.156

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21271.43111.43112.29812.29813.29513.2951
O21.21272.36192.36193.47603.47604.42214.4221
O31.43112.36192.30361.43172.26762.14553.3295
O41.43112.36192.30362.26761.43173.32952.1455
C52.29813.47601.43172.26761.34231.07362.2204
C62.29813.47602.26761.43171.34232.22041.0736
H73.29514.42212.14553.32951.07362.22042.8141
H83.29514.42213.32952.14552.22041.07362.8141

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 106.789 C1 O4 C6 106.789
O2 C1 O3 126.405 O2 C1 O4 126.405
O3 C1 O4 107.190 O3 C5 C6 109.616
O3 C5 H7 117.113 O4 C6 C5 109.616
O4 C6 H8 117.113 C5 C6 H8 133.271
C6 C5 H7 133.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability