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All results from a given calculation for C3H6O2 (1,3-Dioxolane)

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2 1A
1 2 yes CS 1A'
1 3 no C1 1A

Conformer 1 (C2)

Jump to S1C2 S1C3
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-268.330590
Energy at 298.15K 
HF Energy-268.330590
Nuclear repulsion energy195.068639
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 wB97X-D/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 3134 2998 24.79      
2 A 3023 2891 0.88      
3 A 3013 2882 140.73      
4 A 1556 1488 2.42      
5 A 1524 1458 0.66      
6 A 1395 1334 6.39      
7 A 1267 1212 12.01      
8 A 1236 1183 72.65      
9 A 1183 1131 136.16      
10 A 1151 1101 32.03      
11 A 993 950 3.49      
12 A 962 920 3.87      
13 A 747 715 0.55      
14 A 263 252 0.58      
15 B 3139 3003 37.78      
16 B 3057 2924 77.77      
17 B 3030 2898 84.71      
18 B 1518 1452 4.17      
19 B 1448 1385 8.00      
20 B 1354 1295 0.22      
21 B 1248 1194 4.84      
22 B 1160 1109 20.57      
23 B 1104 1056 35.25      
24 B 983 941 71.63      
25 B 916 877 19.72      
26 B 651 622 4.25      
27 B 99i 94i 18.31      

Unscaled Zero Point Vibrational Energy (zpe) 20478.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19587.4 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 wB97X-D/6-311G**
ABC
0.26150 0.25618 0.14447

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.201
C2 -0.298 0.697 -0.942
C3 0.298 -0.697 -0.942
O4 0.000 1.143 0.372
O5 0.000 -1.143 0.372
H6 0.900 0.042 1.826
H7 -0.900 -0.042 1.826
H8 -1.383 0.662 -1.107
H9 1.383 -0.662 -1.107
H10 -0.161 -1.386 -1.650
H11 0.161 1.386 -1.650

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.27312.27311.41161.41161.09621.09622.77062.77063.17443.1744
C22.27311.51591.41932.28003.08602.92661.09732.16782.20391.0900
C32.27311.51592.28001.41932.92663.08602.16781.09731.09002.2039
O41.41161.41932.28002.28502.03332.07952.08082.71193.24162.0432
O51.41162.28001.41932.28502.07952.03332.71192.08082.04323.2416
H61.09623.08602.92662.03332.07951.80223.76743.05363.90443.7990
H71.09622.92663.08602.07952.03331.80223.05363.76743.79903.9044
H82.77061.09732.16782.08082.71193.76743.05363.06602.44531.7900
H92.77062.16781.09732.71192.08083.05363.76743.06601.79002.4453
H103.17442.20391.09003.24162.04323.90443.79902.44531.79002.7903
H113.17441.09002.20392.04323.24163.79903.90441.79002.44532.7903

picture of 1,3-Dioxolane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 106.829 C1 O5 C3 106.829
C2 C3 O5 101.883 C2 C3 H9 111.094
C2 C3 H10 114.516 C3 C2 O4 101.883
C3 C2 H8 111.094 C3 C2 H11 114.516
O4 C1 O5 108.066 O4 C1 H6 107.683
O4 C1 H7 111.418 O4 C2 H8 110.904
O4 C2 H11 108.320 O5 C1 H6 111.418
O5 C1 H7 107.683 O5 C3 H9 110.904
O5 C3 H10 108.320 H6 C1 H7 110.574
H8 C2 H11 109.844 H9 C3 H10 109.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 C -0.057      
3 C -0.057      
4 O -0.376      
5 O -0.376      
6 H 0.104      
7 H 0.104      
8 H 0.114      
9 H 0.114      
10 H 0.125      
11 H 0.125      


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 -1.216 1.216
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.071 -0.265 0.000
y -0.265 -34.674 0.000
z 0.000 0.000 -25.635
Traceless
 xyz
x 1.083 -0.265 0.000
y -0.265 -7.321 0.000
z 0.000 0.000 6.237
Polar
3z2-r212.475
x2-y25.603
xy-0.265
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.224 -0.095 0.000
y -0.095 5.110 0.000
z 0.000 0.000 6.520


<r2> (average value of r2) Å2
<r2> 92.698
(<r2>)1/2 9.628

Conformer 2 (CS)

Jump to S1C1 S1C3
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-268.331198
Energy at 298.15K-268.339582
HF Energy-268.331198
Nuclear repulsion energy195.089809
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 wB97X-D/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 3143 3006 30.17      
2 A 3137 3001 42.20      
3 A 3105 2970 34.89      
4 A 3057 2924 64.12      
5 A 3018 2887 54.50      
6 A 2951 2822 120.76      
7 A 1556 1489 2.41      
8 A 1538 1471 1.08      
9 A 1527 1461 3.32      
10 A 1442 1379 10.60      
11 A 1389 1329 0.54      
12 A 1359 1300 0.16      
13 A 1290 1234 6.90      
14 A 1244 1189 3.25      
15 A 1232 1178 2.78      
16 A 1208 1156 104.83      
17 A 1169 1118 14.83      
18 A 1139 1089 107.45      
19 A 1102 1054 41.28      
20 A 1015 971 33.71      
21 A 979 937 64.78      
22 A 959 918 21.12      
23 A 877 839 8.54      
24 A 755 722 1.05      
25 A 705 674 5.72      
26 A 299 286 12.32      
27 A 66 64 3.62      

Unscaled Zero Point Vibrational Energy (zpe) 20630.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19733.2 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 wB97X-D/6-311G**
ABC
0.26482 0.25277 0.14442

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.191 -0.055 0.078
C2 -1.005 -0.676 -0.135
C3 -0.870 0.803 0.198
O4 0.314 -1.164 0.058
O5 0.440 1.079 -0.254
H6 1.621 0.035 1.089
H7 1.988 -0.172 -0.661
H8 -1.314 -0.818 -1.178
H9 -0.954 0.974 1.281
H10 -1.572 1.451 -0.327
H11 -1.692 -1.214 0.521

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.29152.23551.41401.39961.10181.09362.90442.66533.17213.1379
C22.29151.52151.41932.27602.98283.07981.09702.17482.20931.0917
C32.23551.52152.30011.41342.75483.13932.17181.10011.08952.2013
O41.41401.41932.30012.26792.05162.07452.07312.77023.24682.0589
O51.39962.27601.41342.26792.07032.03072.74402.07652.04743.2251
H61.10182.98282.75482.05162.07031.79993.80532.74713.76833.5853
H71.09363.07983.13932.07452.03071.79993.40403.70643.92614.0026
H82.90441.09702.17182.07312.74403.80533.40403.06412.43721.7848
H92.66532.17481.10012.77022.07652.74713.70643.06411.78752.4306
H103.17212.20931.08953.24682.04743.76833.92612.43721.78752.7989
H113.13791.09172.20132.05893.22513.58534.00261.78482.43062.7989

picture of 1,3-Dioxolane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 107.948 C1 O5 C3 105.253
C2 C3 O5 101.637 C2 C3 H9 111.086
C2 C3 H10 114.579 C3 C2 O4 102.856
C3 C2 H8 111.038 C3 C2 H11 113.767
O4 C1 O5 107.425 O4 C1 H6 108.636
O4 C1 H7 110.995 O4 C2 H8 110.287
O4 C2 H11 109.464 O5 C1 H6 111.158
O5 C1 H7 108.457 O5 C3 H9 110.786
O5 C3 H10 109.081 H6 C1 H7 110.147
H8 C2 H11 109.263 H9 C3 H10 109.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.161      
2 C -0.021      
3 C -0.108      
4 O -0.376      
5 O -0.351      
6 H 0.092      
7 H 0.122      
8 H 0.120      
9 H 0.117      
10 H 0.133      
11 H 0.111      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.232 0.366 0.836 1.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.694 -0.803 0.595
y -0.803 -34.309 0.425
z 0.595 0.425 -29.451
Traceless
 xyz
x 6.186 -0.803 0.595
y -0.803 -6.736 0.425
z 0.595 0.425 0.550
Polar
3z2-r21.100
x2-y28.615
xy-0.803
xz0.595
yz0.425


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.454 -0.088 0.068
y -0.088 5.179 0.087
z 0.068 0.087 5.132


<r2> (average value of r2) Å2
<r2> 92.717
(<r2>)1/2 9.629

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-268.330614
Energy at 298.15K 
HF Energy-268.330614
Nuclear repulsion energy195.054913
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 wB97X-D/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 3140 3004 37.27      
2 A 3136 2999 25.17      
3 A 3058 2925 77.69      
4 A 3029 2897 84.93      
5 A 3022 2891 0.15      
6 A 3014 2883 141.69      
7 A 1554 1486 2.22      
8 A 1530 1464 0.69      
9 A 1524 1458 3.65      
10 A 1446 1383 8.63      
11 A 1404 1343 7.12      
12 A 1359 1300 0.10      
13 A 1266 1211 13.20      
14 A 1248 1193 4.96      
15 A 1232 1178 83.61      
16 A 1182 1130 110.19      
17 A 1157 1107 46.18      
18 A 1155 1105 21.41      
19 A 1106 1058 33.80      
20 A 994 950 3.60      
21 A 985 942 68.85      
22 A 962 920 3.60      
23 A 925 885 22.92      
24 A 746 714 0.50      
25 A 661 633 4.38      
26 A 273 261 0.59      
27 A 117i 112i 18.32      

Unscaled Zero Point Vibrational Energy (zpe) 20494.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19602.8 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 wB97X-D/6-311G**
ABC
0.26144 0.25618 0.14440

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.201 -0.000 0.000
C2 -0.942 0.732 0.196
C3 -0.942 -0.732 -0.196
O4 0.372 1.130 -0.172
O5 0.371 -1.130 0.171
H6 1.824 -0.092 -0.896
H7 1.824 0.092 0.897
H8 -1.098 0.852 1.275
H9 -1.098 -0.852 -1.275
H10 -1.651 -1.350 0.353
H11 -1.651 1.351 -0.353

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.27252.27261.41231.41231.09591.09592.76342.76373.17533.1754
C22.27251.51511.42052.27863.08582.92391.09742.16692.20541.0896
C32.27261.51512.27851.42052.92423.08562.16691.09731.08962.2054
O41.41231.42052.27852.28622.03222.08062.08102.70283.24332.0427
O51.41232.27861.42052.28622.08062.03222.70292.08102.04273.2434
H61.09593.08582.92422.03222.08061.80283.76133.04343.90183.8020
H71.09592.92393.08562.08062.03221.80283.04273.76143.80173.9016
H82.76341.09742.16692.08102.70293.76133.04273.06692.45061.7905
H92.76372.16691.09732.70282.08103.04343.76143.06691.79052.4506
H103.17532.20541.08963.24332.04273.90183.80172.45061.79052.7916
H113.17541.08962.20542.04273.24343.80203.90161.79052.45062.7916

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 106.685 C1 O5 C3 106.688
C2 C3 O5 101.777 C2 C3 H9 111.077
C2 C3 H10 114.728 C3 C2 O4 101.776
C3 C2 H8 111.078 C3 C2 H11 114.729
O4 C1 O5 108.067 O4 C1 H6 107.568
O4 C1 H7 111.479 O4 C2 H8 110.827
O4 C2 H11 108.213 O5 C1 H6 111.479
O5 C1 H7 107.568 O5 C3 H9 110.827
O5 C3 H10 108.213 H6 C1 H7 110.681
H8 C2 H11 109.914 H9 C3 H10 109.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 C -0.056      
3 C -0.056      
4 O -0.376      
5 O -0.376      
6 H 0.104      
7 H 0.104      
8 H 0.114      
9 H 0.114      
10 H 0.125      
11 H 0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.217 0.001 0.001 1.217
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.639 -0.001 0.000
y -0.001 -34.481 1.050
z 0.000 1.050 -29.257
Traceless
 xyz
x 6.230 -0.001 0.000
y -0.001 -7.033 1.050
z 0.000 1.050 0.803
Polar
3z2-r21.607
x2-y28.842
xy-0.001
xz0.000
yz1.050


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.522 -0.000 0.000
y -0.000 5.143 0.107
z 0.000 0.107 5.189


<r2> (average value of r2) Å2
<r2> 92.721
(<r2>)1/2 9.629