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

using model chemistry: CCD/daug-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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-340.363186
Energy at 298.15K 
HF Energy-339.384850
Nuclear repulsion energy228.312517
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 CCD/daug-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 3352 0.27      
2 A1 1935 1935 742.15      
3 A1 1700 1700 5.20      
4 A1 1199 1199 161.26      
5 A1 1124 1124 36.91      
6 A1 911 911 36.88      
7 A1 748 748 4.62      
8 A2 820 820 0.00      
9 A2 566 566 0.00      
10 B1 799 799 5.43      
11 B1 729 729 81.69      
12 B1 237 237 0.83      
13 B2 3325 3325 9.30      
14 B2 1379 1379 38.73      
15 B2 1115 1115 132.48      
16 B2 1086 1086 0.00      
17 B2 906 906 1.00      
18 B2 534 534 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11232.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11232.5 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 CCD/daug-cc-pVDZ
ABC
0.30947 0.13854 0.09570

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.978
O3 0.000 1.113 -0.016
O4 0.000 -1.113 -0.016
C5 0.000 0.671 -1.336
C6 0.000 -0.671 -1.336
H7 0.000 1.417 -2.121
H8 0.000 -1.417 -2.121

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19301.37111.37112.22452.22453.23353.2335
O21.19302.28332.28333.38123.38124.33744.3374
O31.37112.28332.22611.39252.21922.12753.2919
O41.37112.28332.22612.21921.39253.29192.1275
C52.22453.38121.39252.21921.34111.08372.2307
C62.22453.38122.21921.39251.34112.23071.0837
H73.23354.33742.12753.29191.08372.23072.8347
H83.23354.33743.29192.12752.23071.08372.8347

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 107.202 C1 O4 C6 107.202
O2 C1 O3 125.729 O2 C1 O4 125.729
O3 C1 O4 108.543 O3 C5 C6 108.526
O3 C5 H7 117.911 O4 C6 C5 108.526
O4 C6 H8 117.911 C5 C6 H8 133.563
C6 C5 H7 133.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability