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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-338.112401
Energy at 298.15K 
HF Energy-337.419094
Nuclear repulsion energy221.254221
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 MP4=FULL/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 3323 3253        
2 A1 1810 1771        
3 A1 1589 1556        
4 A1 1173 1148        
5 A1 1025 1003        
6 A1 767 751        
7 A1 698 684        
8 A2 803 786        
9 A2 543 531        
10 B1 739 723        
11 B1 679 664        
12 B1 225 220        
13 B2 3293 3223        
14 B2 1336 1308        
15 B2 1004 983        
16 B2 909 890        
17 B2 819 801        
18 B2 489 479        

Unscaled Zero Point Vibrational Energy (zpe) 10611.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 10386.1 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 MP4=FULL/3-21G
ABC
0.29108 0.12947 0.08961

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.828
O2 0.000 0.000 2.046
O3 0.000 1.160 -0.027
O4 0.000 -1.160 -0.027
C5 0.000 0.673 -1.381
C6 0.000 -0.673 -1.381
H7 0.000 1.413 -2.164
H8 0.000 -1.413 -2.164

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21821.44071.44072.30902.30903.30883.3088
O21.21822.37532.37533.49253.49254.44084.4408
O31.44072.37532.31941.43902.27852.15203.3446
O41.44072.37532.31942.27851.43903.34462.1520
C52.30903.49251.43902.27851.34561.07762.2281
C62.30903.49252.27851.43901.34562.22811.0776
H73.30884.44082.15203.34461.07762.22812.8264
H83.30884.44083.34462.15202.22811.07762.8264

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 106.614 C1 O4 C6 106.614
O2 C1 O3 126.392 O2 C1 O4 126.392
O3 C1 O4 107.215 O3 C5 C6 109.778
O3 C5 H7 116.821 O4 C6 C5 109.778
O4 C6 H8 116.821 C5 C6 H8 133.400
C6 C5 H7 133.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability