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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-340.495963
Energy at 298.15K 
HF Energy-339.416770
Nuclear repulsion energy230.537907
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/6-311G*
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 3367 0.00      
2 A1 2013 2013 703.83      
3 A1 1716 1716 2.26      
4 A1 1237 1237 190.67      
5 A1 1154 1154 7.48      
6 A1 945 945 28.33      
7 A1 765 765 4.50      
8 A2 802 802 0.00      
9 A2 571 571 0.00      
10 B1 814 814 9.89      
11 B1 726 726 89.51      
12 B1 237 237 1.46      
13 B2 3341 3341 9.01      
14 B2 1416 1416 51.65      
15 B2 1145 1145 140.68      
16 B2 1123 1123 0.01      
17 B2 931 931 1.17      
18 B2 551 551 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 11426.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11426.7 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/6-311G*
ABC
0.31506 0.14137 0.09758

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
O2 0.000 0.000 1.957
O3 0.000 1.102 -0.016
O4 0.000 -1.102 -0.016
C5 0.000 0.665 -1.323
C6 0.000 -0.665 -1.323
H7 0.000 1.411 -2.099
H8 0.000 -1.411 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17921.35861.35862.20402.20403.20433.2043
O21.17922.26042.26043.34723.34724.29464.2946
O31.35862.26042.20451.37802.19832.10553.2639
O41.35862.26042.20452.19831.37803.26392.1055
C52.20403.34721.37802.19831.33091.07582.2164
C62.20403.34722.19831.37801.33092.21641.0758
H73.20434.29462.10553.26391.07582.21642.8213
H83.20434.29463.26392.10552.21641.07582.8213

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 107.294 C1 O4 C6 107.294
O2 C1 O3 125.776 O2 C1 O4 125.776
O3 C1 O4 108.449 O3 C5 C6 108.481
O3 C5 H7 117.676 O4 C6 C5 108.481
O4 C6 H8 117.676 C5 C6 H8 133.843
C6 C5 H7 133.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability