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

using model chemistry: B97D3/aug-cc-pVTZ

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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-268.289455
Energy at 298.15K 
HF Energy-268.289455
Nuclear repulsion energy193.362770
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 B97D3/aug-cc-pVTZ
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 3052 3005 27.96      
2 A 2938 2893 0.78      
3 A 2930 2886 159.28      
4 A 1513 1489 2.25      
5 A 1481 1459 0.45      
6 A 1343 1322 2.41      
7 A 1225 1207 7.64      
8 A 1180 1162 29.42      
9 A 1127 1110 13.97      
10 A 1087 1071 170.67      
11 A 930 916 0.45      
12 A 922 908 13.02      
13 A 708 697 1.53      
14 A 260 256 0.27      
15 B 3056 3009 33.87      
16 B 2967 2922 75.30      
17 B 2948 2903 86.00      
18 B 1477 1455 2.50      
19 B 1390 1369 4.28      
20 B 1316 1296 0.45      
21 B 1196 1178 3.07      
22 B 1120 1103 9.77      
23 B 1008 993 22.53      
24 B 904 891 74.33      
25 B 871 858 29.85      
26 B 631 622 4.00      
27 B 63i 62i 15.24      

Unscaled Zero Point Vibrational Energy (zpe) 19757.9 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19455.6 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 B97D3/aug-cc-pVTZ
ABC
0.25684 0.25167 0.14183

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.213
C2 -0.294 0.702 -0.951
C3 0.294 -0.702 -0.951
O4 0.000 1.156 0.377
O5 0.000 -1.156 0.377
H6 0.904 0.042 1.838
H7 -0.904 -0.042 1.838
H8 -1.380 0.681 -1.127
H9 1.380 -0.681 -1.127
H10 -0.183 -1.388 -1.655
H11 0.183 1.388 -1.655

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.29382.29381.42611.42611.10011.10012.80072.80073.19163.1916
C22.29381.52171.43392.30223.10662.95051.10052.17842.20831.0927
C32.29381.52172.30221.43392.95053.10662.17841.10051.09272.2083
O41.42611.43392.30222.31102.04782.09412.09572.74603.26102.0536
O51.42612.30221.43392.31102.09412.04782.74602.09572.05363.2610
H61.10013.10662.95052.04782.09411.81013.79733.08903.92803.8128
H71.10012.95053.10662.09412.04781.81013.08903.79733.81283.9280
H82.80071.10052.17842.09572.74603.79733.08903.07792.44851.7946
H92.80072.17841.10052.74602.09573.08903.79733.07791.79462.4485
H103.19162.20831.09273.26102.05363.92803.81282.44851.79462.8004
H113.19161.09272.20832.05363.26103.81283.92801.79462.44852.8004

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 106.649 C1 O5 C3 106.649
C2 C3 O5 102.281 C2 C3 H9 111.335
C2 C3 H10 114.270 C3 C2 O4 102.281
C3 C2 H8 111.335 C3 C2 H11 114.270
O4 C1 O5 108.240 O4 C1 H6 107.611
O4 C1 H7 111.331 O4 C2 H8 110.874
O4 C2 H11 107.984 O5 C1 H6 111.331
O5 C1 H7 107.611 O5 C3 H9 110.874
O5 C3 H10 107.984 H6 C1 H7 110.719
H8 C2 H11 109.823 H9 C3 H10 109.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.120      
2 C 0.015      
3 C 0.015      
4 O -0.516      
5 O -0.516      
6 H 0.164      
7 H 0.164      
8 H 0.120      
9 H 0.120      
10 H 0.158      
11 H 0.158      


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 -1.156 1.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.643 -0.350 0.000
y -0.350 -34.925 0.000
z 0.000 0.000 -26.502
Traceless
 xyz
x 1.071 -0.350 0.000
y -0.350 -6.853 0.000
z 0.000 0.000 5.782
Polar
3z2-r211.564
x2-y25.282
xy-0.350
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.324 -0.100 0.000
y -0.100 6.677 0.000
z 0.000 0.000 7.910


<r2> (average value of r2) Å2
<r2> 94.300
(<r2>)1/2 9.711

Conformer 2 (CS)

Jump to S1C1 S1C3
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-268.289762
Energy at 298.15K-268.297942
HF Energy-268.289762
Nuclear repulsion energy193.311093
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 B97D3/aug-cc-pVTZ
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 3065 3018 29.63      
2 A 3045 2999 36.47      
3 A 3018 2971 38.01      
4 A 2976 2931 74.45      
5 A 2942 2897 54.94      
6 A 2870 2826 129.29      
7 A 1507 1483 1.60      
8 A 1493 1470 1.41      
9 A 1481 1459 1.53      
10 A 1383 1362 6.21      
11 A 1338 1317 0.06      
12 A 1322 1302 0.44      
13 A 1241 1222 4.93      
14 A 1205 1186 1.88      
15 A 1184 1166 1.65      
16 A 1152 1134 32.57      
17 A 1125 1107 11.09      
18 A 1062 1046 141.74      
19 A 1003 988 26.04      
20 A 941 926 25.52      
21 A 925 911 24.27      
22 A 890 876 89.82      
23 A 841 829 10.49      
24 A 717 706 0.34      
25 A 676 666 4.73      
26 A 280 275 11.13      
27 A 41 41 3.23      

Unscaled Zero Point Vibrational Energy (zpe) 19860.3 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19556.5 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 B97D3/aug-cc-pVTZ
ABC
0.25972 0.24837 0.14150

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.173 -0.083 0.162
C2 -1.033 -0.677 -0.032
C3 -0.860 0.848 0.133
O4 0.312 -1.184 -0.097
O5 0.495 1.080 -0.269
H6 1.392 -0.021 1.245
H7 2.094 -0.197 -0.417
H8 -1.543 -0.944 -0.963
H9 -1.004 1.154 1.180
H10 -1.512 1.439 -0.512
H11 -1.567 -1.124 0.816

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.29352.23631.42221.41321.10691.09333.06432.70323.15983.0036
C22.29351.54361.43952.34032.81833.18681.09512.19622.22221.0969
C32.23631.54362.35741.43222.65713.18072.20961.10041.09162.2036
O41.42221.43952.35742.27782.07912.06172.06182.97213.22252.0899
O51.41322.34031.43222.27782.07562.05092.95522.08652.05373.2071
H61.10692.81832.65712.07912.07561.81343.78772.66883.69493.1869
H71.09333.18683.18072.06172.05091.81343.75293.73793.96083.9723
H83.06431.09512.20962.06182.95523.78773.75293.04802.42631.7881
H92.70322.19621.10042.97212.08652.66883.73793.04801.78982.3753
H103.15982.22221.09163.22252.05373.69493.96082.42631.78982.8876
H113.00361.09692.20362.08993.20713.18693.97231.78812.37532.8876

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 106.538 C1 O5 C3 103.615
C2 C3 O5 103.650 C2 C3 H9 111.223
C2 C3 H10 113.876 C3 C2 O4 104.365
C3 C2 H8 112.625 C3 C2 H11 112.030
O4 C1 O5 106.904 O4 C1 H6 109.962
O4 C1 H7 109.399 O4 C2 H8 108.100
O4 C2 H11 110.235 O5 C1 H6 110.308
O5 C1 H7 109.157 O5 C3 H9 110.256
O5 C3 H10 108.169 H6 C1 H7 111.017
H8 C2 H11 109.316 H9 C3 H10 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.119      
2 C -0.023      
3 C 0.053      
4 O -0.506      
5 O -0.540      
6 H 0.185      
7 H 0.169      
8 H 0.116      
9 H 0.141      
10 H 0.163      
11 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.168 0.318 0.777 1.439
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.509 -0.720 0.564
y -0.720 -34.582 0.407
z 0.564 0.407 -30.031
Traceless
 xyz
x 5.797 -0.720 0.564
y -0.720 -6.311 0.407
z 0.564 0.407 0.514
Polar
3z2-r21.028
x2-y28.073
xy-0.720
xz0.564
yz0.407


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.809 -0.050 0.045
y -0.050 6.749 0.065
z 0.045 0.065 6.263


<r2> (average value of r2) Å2
<r2> 94.415
(<r2>)1/2 9.717

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-268.289424
Energy at 298.15K 
HF Energy-268.289424
Nuclear repulsion energy193.351965
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 B97D3/aug-cc-pVTZ
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 3056 3009 33.99      
2 A 3051 3004 27.78      
3 A 2968 2923 75.26      
4 A 2949 2904 85.68      
5 A 2938 2893 0.26      
6 A 2931 2886 159.69      
7 A 1512 1489 2.27      
8 A 1481 1458 0.43      
9 A 1477 1455 2.48      
10 A 1390 1369 4.26      
11 A 1344 1323 2.43      
12 A 1316 1296 0.44      
13 A 1225 1207 8.01      
14 A 1196 1177 3.05      
15 A 1179 1161 29.17      
16 A 1126 1109 12.50      
17 A 1119 1102 9.76      
18 A 1087 1070 171.73      
19 A 1007 992 23.11      
20 A 928 914 0.93      
21 A 922 907 12.52      
22 A 904 890 72.28      
23 A 871 857 31.23      
24 A 708 697 1.46      
25 A 632 622 4.02      
26 A 261 257 0.28      
27 A 66i 65i 15.26      

Unscaled Zero Point Vibrational Energy (zpe) 19755.4 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19453.2 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 B97D3/aug-cc-pVTZ
ABC
0.25678 0.25166 0.14182

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.213 -0.000 0.000
C2 -0.951 0.737 0.191
C3 -0.951 -0.737 -0.191
O4 0.377 1.143 -0.166
O5 0.377 -1.144 0.166
H6 1.838 -0.089 -0.901
H7 1.838 0.089 0.901
H8 -1.127 0.871 1.269
H9 -1.127 -0.871 -1.269
H10 -1.656 -1.348 0.379
H11 -1.656 1.348 -0.379

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.29412.29411.42631.42631.10011.10012.80022.80053.19203.1920
C22.29411.52181.43412.30213.10702.95031.10052.17842.20851.0927
C32.29411.52182.30211.43412.95073.10692.17841.10051.09272.2085
O41.42631.43412.30212.31102.04792.09432.09582.74513.26122.0537
O51.42632.30211.43412.31102.09432.04792.74522.09582.05383.2612
H61.10013.10702.95072.04792.09431.81033.79703.08863.92823.8136
H71.10012.95033.10692.09432.04791.81033.08803.79713.81333.9279
H82.80021.10052.17842.09582.74523.79703.08803.07802.44881.7948
H92.80052.17841.10052.74512.09583.08863.79713.07801.79482.4488
H103.19202.20851.09273.26122.05383.92823.81332.44881.79482.8005
H113.19201.09272.20852.05373.26123.81363.92791.79482.44882.8005

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 106.650 C1 O5 C3 106.652
C2 C3 O5 102.266 C2 C3 H9 111.327
C2 C3 H10 114.282 C3 C2 O4 102.265
C3 C2 H8 111.327 C3 C2 H11 114.283
O4 C1 O5 108.223 O4 C1 H6 107.610
O4 C1 H7 111.333 O4 C2 H8 110.873
O4 C2 H11 107.980 O5 C1 H6 111.332
O5 C1 H7 107.610 O5 C3 H9 110.873
O5 C3 H10 107.981 H6 C1 H7 110.732
H8 C2 H11 109.837 H9 C3 H10 109.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.119      
2 C 0.017      
3 C 0.017      
4 O -0.516      
5 O -0.516      
6 H 0.164      
7 H 0.164      
8 H 0.119      
9 H 0.119      
10 H 0.158      
11 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.156 0.000 0.000 1.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.499 -0.001 0.000
y -0.001 -34.719 1.087
z 0.000 1.087 -29.851
Traceless
 xyz
x 5.786 -0.001 0.000
y -0.001 -6.544 1.087
z 0.000 1.087 0.758
Polar
3z2-r21.517
x2-y28.220
xy-0.001
xz0.000
yz1.087


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.910 0.000 0.000
y 0.000 6.699 0.046
z 0.000 0.046 6.302


<r2> (average value of r2) Å2
<r2> 94.305
(<r2>)1/2 9.711