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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-341.103871
Energy at 298.15K 
HF Energy-341.103871
Nuclear repulsion energy223.580168
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 B3LYP/SDD
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 3376 3245 0.26      
2 A1 1825 1754 597.15      
3 A1 1632 1569 0.19      
4 A1 1165 1120 92.01      
5 A1 1055 1014 65.66      
6 A1 824 792 31.31      
7 A1 706 679 2.15      
8 A2 856 823 0.00      
9 A2 558 537 0.00      
10 B1 760 731 55.01      
11 B1 698 671 74.96      
12 B1 239 229 2.94      
13 B2 3341 3212 14.03      
14 B2 1312 1261 4.80      
15 B2 1027 988 66.76      
16 B2 942 905 70.19      
17 B2 853 820 13.52      
18 B2 484 465 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10825.7 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 10406.7 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 B3LYP/SDD
ABC
0.30039 0.13135 0.09139

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.819
O2 0.000 0.000 2.033
O3 0.000 1.134 -0.028
O4 0.000 -1.134 -0.028
C5 0.000 0.674 -1.371
C6 0.000 -0.674 -1.371
H7 0.000 1.422 -2.144
H8 0.000 -1.422 -2.144

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21471.41501.41502.29072.29073.28633.2863
O21.21472.35232.35233.47013.47014.41284.4128
O31.41502.35232.26811.41972.25232.13603.3185
O41.41502.35232.26812.25231.41973.31852.1360
C52.29073.47011.41972.25231.34801.07582.2340
C62.29073.47012.25231.41971.34802.23401.0758
H73.28634.41282.13603.31851.07582.23402.8436
H83.28634.41283.31852.13602.23401.07582.8436

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 107.822 C1 O4 C6 107.822
O2 C1 O3 126.730 O2 C1 O4 126.730
O3 C1 O4 106.540 O3 C5 C6 108.908
O3 C5 H7 117.062 O4 C6 C5 108.908
O4 C6 H8 117.062 C5 C6 H8 134.031
C6 C5 H7 134.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.313      
2 O -0.183      
3 O -0.260      
4 O -0.260      
5 C -0.084      
6 C -0.084      
7 H 0.279      
8 H 0.279      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -5.244 5.244
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.578 0.000 0.000
y 0.000 -34.627 0.000
z 0.000 0.000 -33.323
Traceless
 xyz
x 0.397 0.000 0.000
y 0.000 -1.176 0.000
z 0.000 0.000 0.779
Polar
3z2-r21.558
x2-y21.049
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.534 0.000 0.000
y 0.000 5.559 0.000
z 0.000 0.000 7.501


<r2> (average value of r2) Å2
<r2> 120.057
(<r2>)1/2 10.957