return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-340.860963
Energy at 298.15K 
HF Energy-340.860963
Nuclear repulsion energy229.895934
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 HSEh1PBE/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 3349 3222 0.43      
2 A1 1975 1899 646.55      
3 A1 1705 1640 3.40      
4 A1 1211 1165 162.54      
5 A1 1126 1083 0.84      
6 A1 923 888 25.62      
7 A1 749 721 3.20      
8 A2 831 799 0.00      
9 A2 586 564 0.00      
10 B1 791 760 2.01      
11 B1 722 695 79.72      
12 B1 247 237 0.83      
13 B2 3322 3196 10.73      
14 B2 1376 1323 47.04      
15 B2 1115 1073 97.90      
16 B2 1067 1026 23.16      
17 B2 914 880 0.99      
18 B2 532 512 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11270.2 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 10840.8 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 HSEh1PBE/cc-pVDZ
ABC
0.31359 0.14042 0.09699

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.968
O3 0.000 1.105 -0.021
O4 0.000 -1.105 -0.021
C5 0.000 0.666 -1.323
C6 0.000 -0.666 -1.323
H7 0.000 1.414 -2.107
H8 0.000 -1.414 -2.107

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18781.36541.36542.20652.20653.21533.2153
O21.18782.27592.27593.35813.35814.31394.3139
O31.36542.27592.21051.37402.19832.10883.2707
O41.36542.27592.21052.19831.37403.27072.1088
C52.20653.35811.37402.19831.33221.08352.2229
C62.20653.35812.19831.37401.33222.22291.0835
H73.21534.31392.10883.27071.08352.22292.8277
H83.21534.31393.27072.10882.22291.08352.8277

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 107.314 C1 O4 C6 107.314
O2 C1 O3 125.954 O2 C1 O4 125.954
O3 C1 O4 108.091 O3 C5 C6 108.640
O3 C5 H7 117.725 O4 C6 C5 108.640
O4 C6 H8 117.725 C5 C6 H8 133.635
C6 C5 H7 133.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.346      
2 O -0.222      
3 O -0.204      
4 O -0.204      
5 C 0.085      
6 C 0.085      
7 H 0.057      
8 H 0.057      


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 -4.410 4.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.650 0.000 0.000
y 0.000 -31.989 0.000
z 0.000 0.000 -32.786
Traceless
 xyz
x -0.262 0.000 0.000
y 0.000 0.729 0.000
z 0.000 0.000 -0.467
Polar
3z2-r2-0.935
x2-y2-0.661
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.700 0.000 0.000
y 0.000 5.472 0.000
z 0.000 0.000 6.995


<r2> (average value of r2) Å2
<r2> 113.696
(<r2>)1/2 10.663