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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-340.639004
Energy at 298.15K 
HF Energy-339.467440
Nuclear repulsion energy229.275193
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/aug-cc-pVTZ
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 3354 3196 0.80      
2 A1 1894 1805 670.03      
3 A1 1649 1571 5.71      
4 A1 1199 1143 160.43      
5 A1 1120 1068 22.21      
6 A1 895 853 42.66      
7 A1 737 702 2.42      
8 A2 813 774 0.00      
9 A2 577 550 0.00      
10 B1 781 744 0.96      
11 B1 719 685 83.95      
12 B1 243 231 0.68      
13 B2 3327 3170 12.53      
14 B2 1365 1301 24.35      
15 B2 1105 1053 66.42      
16 B2 1054 1004 68.79      
17 B2 895 853 0.18      
18 B2 525 500 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11126.0 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10602.0 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/aug-cc-pVTZ
ABC
0.31229 0.13946 0.09641

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.975
O3 0.000 1.109 -0.022
O4 0.000 -1.109 -0.022
C5 0.000 0.667 -1.328
C6 0.000 -0.667 -1.328
H7 0.000 1.405 -2.107
H8 0.000 -1.405 -2.107

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19241.37031.37032.21412.21413.21293.2129
O21.19242.28462.28463.37033.37034.31694.3169
O31.37032.28462.21791.37912.20432.10553.2655
O41.37032.28462.21792.20431.37913.26552.1055
C52.21413.37031.37912.20431.33331.07252.2127
C62.21413.37032.20431.37911.33332.21271.0725
H73.21294.31692.10553.26551.07252.21272.8092
H83.21294.31693.26552.10552.21271.07252.8092

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 107.273 C1 O4 C6 107.273
O2 C1 O3 125.977 O2 C1 O4 125.977
O3 C1 O4 108.045 O3 C5 C6 108.705
O3 C5 H7 117.820 O4 C6 C5 108.705
O4 C6 H8 117.820 C5 C6 H8 133.475
C6 C5 H7 133.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability