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 C3H6O2 (1,3-Dioxolane)

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 1A

Conformer 1 (C2)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at mPW1PW91/6-311G*
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/6-311G*
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-268.340108
Energy at 298.15K-268.348454
Nuclear repulsion energy195.318336
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 mPW1PW91/6-311G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3154 3010 32.46      
2 A 3141 2998 47.81      
3 A 3107 2965 48.97      
4 A 3065 2925 62.53      
5 A 3025 2887 61.24      
6 A 2972 2837 127.84      
7 A 1566 1495 2.37      
8 A 1548 1477 1.57      
9 A 1531 1461 2.82      
10 A 1452 1386 11.93      
11 A 1397 1333 1.42      
12 A 1363 1301 0.18      
13 A 1296 1237 7.09      
14 A 1252 1195 3.06      
15 A 1230 1174 6.34      
16 A 1210 1155 90.26      
17 A 1172 1118 17.75      
18 A 1141 1089 115.53      
19 A 1097 1047 39.59      
20 A 1015 969 34.59      
21 A 983 938 52.47      
22 A 962 918 31.63      
23 A 884 843 11.33      
24 A 753 719 0.67      
25 A 690 659 4.95      
26 A 289 276 11.56      
27 A 61 58 3.67      

Unscaled Zero Point Vibrational Energy (zpe) 20677.5 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 19734.6 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 mPW1PW91/6-311G*
ABC
0.26535 0.25354 0.14481

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.161 -0.095 0.149
C2 -0.833 0.851 0.151
C3 -1.032 -0.655 -0.053
O4 0.498 1.057 -0.277
O5 0.289 -1.177 -0.066
H6 2.062 -0.227 -0.450
H7 1.415 -0.022 1.219
H8 -0.941 1.129 1.208
H9 -1.507 -0.883 -1.011
H10 -1.615 -1.112 0.751
H11 -1.489 1.475 -0.452

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.20662.27211.39551.40641.08991.10262.65303.01393.01673.1387
C22.20661.53201.41312.32733.14692.63711.09812.19322.19601.0888
C32.27211.53202.30641.42033.14862.82962.18601.09301.09342.2146
O41.39551.41312.30642.25382.03102.06002.06942.88473.19742.0386
O51.40642.32731.42032.25382.04852.06242.90702.05052.07203.2167
H61.08993.14693.14862.03102.04851.80163.68873.67223.96793.9386
H71.10262.63712.82962.06002.06241.80162.62223.77523.25353.6702
H82.65301.09812.18602.06942.90703.68872.62223.04782.38361.7822
H93.01392.19321.09302.88472.05053.67223.77523.04781.77982.4236
H103.01672.19601.09343.19742.07203.96793.25352.38361.77982.8559
H113.13871.08882.21462.03863.21673.93863.67021.78222.42362.8559

picture of 1,3-Dioxolane state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 103.559 C1 O5 C3 106.991
C2 C3 O5 103.992 C2 C3 H9 112.257
C2 C3 H10 112.457 C3 C2 O4 103.023
C3 C2 H8 111.362 C3 C2 H11 114.286
O4 C1 O5 107.098 O4 C1 H6 108.986
O4 C1 H7 110.551 O4 C2 H8 110.358
O4 C2 H11 108.447 O5 C1 H6 109.639
O5 C1 H7 109.978 O5 C3 H9 108.650
O5 C3 H10 110.362 H6 C1 H7 110.519
H8 C2 H11 109.168 H9 C3 H10 108.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.042      
2 C -0.325      
3 C -0.214      
4 O -0.327      
5 O -0.357      
6 H 0.215      
7 H 0.185      
8 H 0.214      
9 H 0.214      
10 H 0.207      
11 H 0.230      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.226 0.411 0.762 1.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.811 -0.871 0.499
y -0.871 -34.318 0.512
z 0.499 0.512 -29.464
Traceless
 xyz
x 6.079 -0.871 0.499
y -0.871 -6.680 0.512
z 0.499 0.512 0.601
Polar
3z2-r21.201
x2-y28.506
xy-0.871
xz0.499
yz0.512


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.436 -0.101 0.066
y -0.101 5.101 0.096
z 0.066 0.096 5.078


<r2> (average value of r2) Å2
<r2> 92.545
(<r2>)1/2 9.620