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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-340.750838
Energy at 298.15K 
HF Energy-339.462236
Nuclear repulsion energy230.270858
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=FULL/6-311+G(3df,2p)
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 3367 3174 0.90      
2 A1 1914 1804 681.75      
3 A1 1658 1563 5.26      
4 A1 1214 1144 165.90      
5 A1 1133 1068 16.86      
6 A1 909 857 41.05      
7 A1 744 701 2.29      
8 A2 827 780 0.00      
9 A2 586 552 0.00      
10 B1 791 746 3.39      
11 B1 719 678 83.47      
12 B1 246 232 0.60      
13 B2 3341 3150 12.99      
14 B2 1381 1302 24.69      
15 B2 1121 1057 64.80      
16 B2 1068 1007 71.05      
17 B2 906 854 0.33      
18 B2 531 501 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11227.3 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10584.0 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=FULL/6-311+G(3df,2p)
ABC
0.31532 0.14058 0.09723

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.968
O3 0.000 1.102 -0.022
O4 0.000 -1.102 -0.022
C5 0.000 0.665 -1.322
C6 0.000 -0.665 -1.322
H7 0.000 1.403 -2.099
H8 0.000 -1.403 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18771.36351.36352.20522.20523.20303.2030
O21.18772.27502.27503.35683.35684.30224.3022
O31.36352.27502.20491.37192.19422.09863.2545
O41.36352.27502.20492.19421.37193.25452.0986
C52.20523.35681.37192.19421.33001.07152.2091
C62.20523.35682.19421.37191.33002.20911.0715
H73.20304.30222.09863.25451.07152.20912.8062
H83.20304.30223.25452.09862.20911.07152.8062

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 107.451 C1 O4 C6 107.451
O2 C1 O3 126.046 O2 C1 O4 126.046
O3 C1 O4 107.909 O3 C5 C6 108.595
O3 C5 H7 117.868 O4 C6 C5 108.595
O4 C6 H8 117.868 C5 C6 H8 133.537
C6 C5 H7 133.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability