CCCBDB calculation results Page

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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-268.460328
Energy at 298.15K
HF Energy	-268.460328
Nuclear repulsion energy	194.249453

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2989	24.63
2	A	3001	2888	4.27
3	A	2995	2883	136.35
4	A	1555	1496	2.63
5	A	1519	1462	0.42
6	A	1379	1328	3.35
7	A	1254	1207	8.57
8	A	1213	1168	37.24
9	A	1157	1113	36.74
10	A	1131	1088	153.49
11	A	960	924	2.73
12	A	951	915	9.98
13	A	731	703	1.09
14	A	259	249	0.34
15	B	3110	2994	30.75
16	B	3033	2920	65.67
17	B	3010	2897	76.58
18	B	1514	1457	2.75
19	B	1431	1377	6.11
20	B	1351	1300	0.21
21	B	1226	1180	3.58
22	B	1151	1108	12.39
23	B	1057	1017	33.08
24	B	945	910	68.51
25	B	897	863	25.59
26	B	649	625	4.28
27	B	62i	59i	16.21

Unscaled Zero Point Vibrational Energy (zpe) 20259.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19502.2 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 B3LYP/Def2TZVPP

A	B	C
0.25846	0.25481	0.14287

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.212
C2	-0.293	0.700	-0.949
C3	0.293	-0.700	-0.949
O4	0.000	1.145	0.375
O5	0.000	-1.145	0.375
H6	0.898	0.041	1.836
H7	-0.898	-0.041	1.836
H8	-1.374	0.675	-1.121
H9	1.374	-0.675	-1.121
H10	-0.174	-1.386	-1.654
H11	0.174	1.386	-1.654

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2903	2.2903	1.4185	1.4185	1.0947	1.0947	2.7905	2.7905	3.1879	3.1879
C2	2.2903		1.5175	1.4275	2.2900	3.1003	2.9455	1.0954	2.1679	2.2050	1.0885
C3	2.2903	1.5175		2.2900	1.4275	2.9455	3.1003	2.1679	1.0954	1.0885	2.2050
O4	1.4185	1.4275	2.2900		2.2907	2.0398	2.0859	2.0853	2.7277	3.2487	2.0503
O5	1.4185	2.2900	1.4275	2.2907		2.0859	2.0398	2.7277	2.0853	2.0503	3.2487
H6	1.0947	3.1003	2.9455	2.0398	2.0859		1.7980	3.7832	3.0801	3.9202	3.8097
H7	1.0947	2.9455	3.1003	2.0859	2.0398	1.7980		3.0801	3.7832	3.8097	3.9202
H8	2.7905	1.0954	2.1679	2.0853	2.7277	3.7832	3.0801		3.0624	2.4439	1.7851
H9	2.7905	2.1679	1.0954	2.7277	2.0853	3.0801	3.7832	3.0624		1.7851	2.4439
H10	3.1879	2.2050	1.0885	3.2487	2.0503	3.9202	3.8097	2.4439	1.7851		2.7939
H11	3.1879	1.0885	2.2050	2.0503	3.2487	3.8097	3.9202	1.7851	2.4439	2.7939

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	107.177	C1	O5	C3	107.177
C2	C3	O5	102.041	C2	C3	H9	111.101
C2	C3	H10	114.581	C3	C2	O4	102.041
C3	C2	H8	111.101	C3	C2	H11	114.581
O4	C1	O5	107.695	O4	C1	H6	107.821
O4	C1	H7	111.546	O4	C2	H8	110.810
O4	C2	H11	108.404	O5	C1	H6	111.546
O5	C1	H7	107.821	O5	C3	H9	110.810
O5	C3	H10	108.404	H6	C1	H7	110.408
H8	C2	H11	109.648	H9	C3	H10	109.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.164
2	C	0.014
3	C	0.014
4	O	-0.340
5	O	-0.340
6	H	0.084
7	H	0.084
8	H	0.072
9	H	0.072
10	H	0.088
11	H	0.088

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	-1.188	1.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.586	-0.330	0.000
y	-0.330	-34.968	0.000
z	0.000	0.000	-26.351

Traceless
	x	y	z
x	1.074	-0.330	0.000
y	-0.330	-6.999	0.000
z	0.000	0.000	5.926

Polar
3z²-r²	11.852
x²-y²	5.382
xy	-0.330
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.792	-0.114	0.000
y	-0.114	5.923	0.000
z	0.000	0.000	7.272

<r²> (average value of r²) Å²

<r²>	93.680
(<r²>)^1/2	9.679

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-268.460500
Energy at 298.15K	-268.468745
HF Energy	-268.460500
Nuclear repulsion energy	194.251895

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3001	24.33
2	A	3084	2968	37.72
3	A	3075	2960	46.16
4	A	3030	2916	55.47
5	A	2996	2884	51.25
6	A	2953	2842	112.73
7	A	1549	1491	2.38
8	A	1528	1471	1.22
9	A	1514	1457	2.09
10	A	1428	1374	6.97
11	A	1378	1326	0.81
12	A	1355	1304	0.33
13	A	1268	1220	6.02
14	A	1238	1192	4.85
15	A	1201	1156	12.31
16	A	1182	1137	44.52
17	A	1150	1107	25.21
18	A	1114	1073	133.67
19	A	1053	1013	38.05
20	A	973	936	29.01
21	A	955	919	22.41
22	A	931	896	57.31
23	A	878	845	18.28
24	A	737	709	0.27
25	A	669	644	4.67
26	A	266	256	8.93
27	A	52	50	6.11

Unscaled Zero Point Vibrational Energy (zpe) 20334.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19573.9 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/Def2TZVPP

A	B	C
0.26044	0.25277	0.14282

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.202	-0.049	0.076
C2	-1.007	-0.683	-0.134
C3	-0.883	0.799	0.195
O4	0.322	-1.164	0.058
O5	0.436	1.084	-0.250
H6	1.636	0.040	1.083
H7	1.997	-0.162	-0.664
H8	-1.317	-0.831	-1.174
H9	-0.974	0.971	1.276
H10	-1.586	1.441	-0.332
H11	-1.690	-1.224	0.521

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.3076	2.2535	1.4204	1.4058	1.1004	1.0927	2.9188	2.6858	3.1873	3.1530
C2	2.3076		1.5228	1.4268	2.2847	2.9980	3.0953	1.0955	2.1737	2.2102	1.0905
C3	2.2535	1.5228		2.3072	1.4210	2.7764	3.1556	2.1725	1.0983	1.0883	2.2025
O4	1.4204	1.4268	2.3072		2.2723	2.0552	2.0819	2.0780	2.7786	3.2528	2.0655
O5	1.4058	2.2847	1.4210	2.2723		2.0753	2.0402	2.7564	2.0805	2.0554	3.2319
H6	1.1004	2.9980	2.7764	2.0552	2.0753		1.7960	3.8175	2.7776	3.7877	3.6017
H7	1.0927	3.0953	3.1556	2.0819	2.0402	1.7960		3.4198	3.7252	3.9400	4.0165
H8	2.9188	1.0955	2.1725	2.0780	2.7564	3.8175	3.4198		3.0609	2.4382	1.7803
H9	2.6858	2.1737	1.0983	2.7786	2.0805	2.7776	3.7252	3.0609		1.7830	2.4294
H10	3.1873	2.2102	1.0883	3.2528	2.0554	3.7877	3.9400	2.4382	1.7830		2.8004
H11	3.1530	1.0905	2.2025	2.0655	3.2319	3.6017	4.0165	1.7803	2.4294	2.8004

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	108.287	C1	O5	C3	105.722
C2	C3	O5	101.754	C2	C3	H9	111.016
C2	C3	H10	114.638	C3	C2	O4	102.883
C3	C2	H8	111.091	C3	C2	H11	113.850
O4	C1	O5	107.031	O4	C1	H6	108.575
O4	C1	H7	111.201	O4	C2	H8	110.259
O4	C2	H11	109.551	O5	C1	H6	111.218
O5	C1	H7	108.839	O5	C3	H9	110.690
O5	C3	H10	109.274	H6	C1	H7	109.953
H8	C2	H11	109.057	H9	C3	H10	109.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.157
2	C	0.042
3	C	-0.021
4	O	-0.342
5	O	-0.330
6	H	0.069
7	H	0.104
8	H	0.074
9	H	0.077
10	H	0.099
11	H	0.071

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.181	0.361	0.614	1.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.357	-0.689	0.341
y	-0.689	-34.665	0.728
z	0.341	0.728	-29.899

Traceless
	x	y	z
x	5.926	-0.689	0.341
y	-0.689	-6.537	0.728
z	0.341	0.728	0.612

Polar
3z²-r²	1.224
x²-y²	8.309
xy	-0.689
xz	0.341
yz	0.728

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.223	-0.059	0.066
y	-0.059	5.967	0.099
z	0.066	0.099	5.726

<r²> (average value of r²) Å²

<r²>	93.690
(<r²>)^1/2	9.679

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-268.460297
Energy at 298.15K
HF Energy	-268.460297
Nuclear repulsion energy	194.251462

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	2993	30.79
2	A	3104	2988	24.63
3	A	3033	2919	66.02
4	A	3010	2897	76.37
5	A	3000	2888	3.49
6	A	2995	2883	137.18
7	A	1555	1496	2.66
8	A	1518	1461	0.42
9	A	1514	1457	2.74
10	A	1431	1377	6.09
11	A	1379	1328	3.32
12	A	1351	1300	0.21
13	A	1254	1207	8.91
14	A	1226	1181	3.53
15	A	1212	1167	37.17
16	A	1156	1113	35.47
17	A	1151	1108	12.35
18	A	1131	1088	154.74
19	A	1056	1017	33.88
20	A	958	922	4.23
21	A	951	915	8.43
22	A	945	909	67.15
23	A	896	863	26.22
24	A	731	704	1.05
25	A	649	625	4.30
26	A	258	248	0.34
27	A	66i	64i	16.23

Unscaled Zero Point Vibrational Energy (zpe) 20253.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19495.9 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/Def2TZVPP

A	B	C
0.25841	0.25488	0.14288

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.212	-0.000	0.000
C2	-0.949	0.733	0.193
C3	-0.949	-0.733	-0.193
O4	0.374	1.133	-0.169
O5	0.374	-1.133	0.169
H6	1.835	-0.091	-0.895
H7	1.835	0.091	0.895
H8	-1.111	0.857	1.269
H9	-1.111	-0.857	-1.269
H10	-1.656	-1.350	0.358
H11	-1.656	1.350	-0.358

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2898	2.2898	1.4193	1.4193	1.0945	1.0945	2.7818	2.7820	3.1898	3.1899
C2	2.2898		1.5164	1.4288	2.2881	3.1008	2.9424	1.0954	2.1660	2.2065	1.0882
C3	2.2898	1.5164		2.2881	1.4288	2.9427	3.1007	2.1660	1.0954	1.0882	2.2065
O4	1.4193	1.4288	2.2881		2.2918	2.0397	2.0867	2.0857	2.7159	3.2509	2.0505
O5	1.4193	2.2881	1.4288	2.2918		2.0867	2.0397	2.7160	2.0857	2.0505	3.2509
H6	1.0945	3.1008	2.9427	2.0397	2.0867		1.7986	3.7763	3.0676	3.9176	3.8152
H7	1.0945	2.9424	3.1007	2.0867	2.0397	1.7986		3.0670	3.7764	3.8149	3.9174
H8	2.7818	1.0954	2.1660	2.0857	2.7160	3.7763	3.0670		3.0625	2.4491	1.7857
H9	2.7820	2.1660	1.0954	2.7159	2.0857	3.0676	3.7764	3.0625		1.7857	2.4491
H10	3.1898	2.2065	1.0882	3.2509	2.0505	3.9176	3.8149	2.4491	1.7857		2.7940
H11	3.1899	1.0882	2.2065	2.0505	3.2509	3.8152	3.9174	1.7857	2.4491	2.7940

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	107.016	C1	O5	C3	107.019
C2	C3	O5	101.914	C2	C3	H9	111.031
C2	C3	H10	114.811	C3	C2	O4	101.913
C3	C2	H8	111.032	C3	C2	H11	114.812
O4	C1	O5	107.676	O4	C1	H6	107.764
O4	C1	H7	111.564	O4	C2	H8	110.739
O4	C2	H11	108.341	O5	C1	H6	111.564
O5	C1	H7	107.764	O5	C3	H9	110.739
O5	C3	H10	108.341	H6	C1	H7	110.504
H8	C2	H11	109.725	H9	C3	H10	109.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.164
2	C	0.015
3	C	0.015
4	O	-0.340
5	O	-0.340
6	H	0.084
7	H	0.084
8	H	0.072
9	H	0.072
10	H	0.088
11	H	0.088

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.187	0.000	0.000	1.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.346	-0.001	0.000
y	-0.001	-34.769	1.068
z	0.000	1.068	-29.786

Traceless
	x	y	z
x	5.931	-0.001	0.000
y	-0.001	-6.703	1.068
z	0.000	1.068	0.772

Polar
3z²-r²	1.543
x²-y²	8.423
xy	-0.001
xz	0.000
yz	1.068

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.274	0.000	0.000
y	0.000	5.952	0.092
z	0.000	0.092	5.763

<r²> (average value of r²) Å²

<r²>	93.680
(<r²>)^1/2	9.679

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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