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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-340.895738
Energy at 298.15K 
HF Energy-340.583057
Nuclear repulsion energy228.579535
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/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 3352 3213 0.23      
2 A1 1932 1852 594.57      
3 A1 1676 1607 3.07      
4 A1 1191 1141 150.61      
5 A1 1119 1072 9.96      
6 A1 893 856 32.64      
7 A1 740 709 2.60      
8 A2 814 780 0.00      
9 A2 578 554 0.00      
10 B1 778 746 1.28      
11 B1 715 685 76.86      
12 B1 243 233 1.00      
13 B2 3326 3188 9.49      
14 B2 1366 1310 34.77      
15 B2 1102 1056 95.06      
16 B2 1036 993 32.60      
17 B2 902 864 0.15      
18 B2 524 502 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11142.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10679.8 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 B2PLYP=FULL/cc-pVDZ
ABC
0.30955 0.13890 0.09588

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

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 1.979
O3 0.000 1.114 -0.022
O4 0.000 -1.114 -0.022
C5 0.000 0.669 -1.331
C6 0.000 -0.669 -1.331
H7 0.000 1.416 -2.115
H8 0.000 -1.416 -2.115

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19301.37571.37572.21972.21973.22793.2279
O21.19302.28972.28973.37653.37654.33184.3318
O31.37572.28972.22731.38232.21172.11503.2832
O41.37572.28972.22732.21171.38233.28322.1150
C52.21973.37651.38232.21171.33821.08292.2274
C62.21973.37652.21171.38231.33822.22741.0829
H73.22794.33182.11503.28321.08292.22742.8312
H83.22794.33183.28322.11502.22741.08292.8312

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 107.189 C1 O4 C6 107.189
O2 C1 O3 125.948 O2 C1 O4 125.948
O3 C1 O4 108.103 O3 C5 C6 108.759
O3 C5 H7 117.661 O4 C6 C5 108.759
O4 C6 H8 117.661 C5 C6 H8 133.579
C6 C5 H7 133.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability