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 wB97X-D/6-31+G**

	hartrees
Energy at 0K	-268.278814
Energy at 298.15K
HF Energy	-268.278814
Nuclear repulsion energy	194.745610

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3004	22.01
2	A	3044	2899	2.82
3	A	3037	2892	134.39
4	A	1557	1483	2.07
5	A	1529	1456	0.80
6	A	1398	1331	4.85
7	A	1268	1208	15.28
8	A	1238	1179	79.81
9	A	1186	1130	134.35
10	A	1155	1100	26.27
11	A	995	947	4.04
12	A	966	920	3.66
13	A	743	707	0.38
14	A	264	252	0.59
15	B	3160	3009	31.72
16	B	3088	2941	58.85
17	B	3051	2905	76.47
18	B	1523	1450	4.36
19	B	1448	1379	9.27
20	B	1360	1295	0.39
21	B	1247	1188	4.89
22	B	1160	1104	21.96
23	B	1111	1058	36.25
24	B	983	936	78.48
25	B	916	872	20.04
26	B	650	619	5.08
27	B	81i	77i	20.93

Unscaled Zero Point Vibrational Energy (zpe) 20574.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19592.8 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/6-31+G**

A	B	C
0.26023	0.25569	0.14401

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
C2	-0.299	0.698	-0.945
C3	0.299	-0.698	-0.945
O4	0.000	1.142	0.372
O5	0.000	-1.142	0.372
H6	0.902	0.040	1.829
H7	-0.902	-0.040	1.829
H8	-1.385	0.666	-1.106
H9	1.385	-0.666	-1.106
H10	-0.162	-1.390	-1.651
H11	0.162	1.390	-1.651

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2807	2.2807	1.4142	1.4142	1.0968	1.0968	2.7762	2.7762	3.1817	3.1817
C2	2.2807		1.5183	1.4218	2.2825	3.0930	2.9325	1.0981	2.1728	2.2084	1.0914
C3	2.2807	1.5183		2.2825	1.4218	2.9325	3.0930	2.1728	1.0981	1.0914	2.2084
O4	1.4142	1.4218	2.2825		2.2846	2.0371	2.0816	2.0809	2.7154	3.2457	2.0453
O5	1.4142	2.2825	1.4218	2.2846		2.0816	2.0371	2.7154	2.0809	2.0453	3.2457
H6	1.0968	3.0930	2.9325	2.0371	2.0816		1.8059	3.7729	3.0570	3.9101	3.8055
H7	1.0968	2.9325	3.0930	2.0816	2.0371	1.8059		3.0570	3.7729	3.8055	3.9101
H8	2.7762	1.0981	2.1728	2.0809	2.7154	3.7729	3.0570		3.0731	2.4535	1.7926
H9	2.7762	2.1728	1.0981	2.7154	2.0809	3.0570	3.7729	3.0731		1.7926	2.4535
H10	3.1817	2.2084	1.0914	3.2457	2.0453	3.9101	3.8055	2.4535	1.7926		2.7987
H11	3.1817	1.0914	2.2084	2.0453	3.2457	3.8055	3.9101	1.7926	2.4535	2.7987

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	107.068	C1	O5	C3	107.068
C2	C3	O5	101.804	C2	C3	H9	111.274
C2	C3	H10	114.620	C3	C2	O4	101.804
C3	C2	H8	111.274	C3	C2	H11	114.620
O4	C1	O5	107.754	O4	C1	H6	107.767
O4	C1	H7	111.360	O4	C2	H8	110.685
O4	C2	H11	108.228	O5	C1	H6	111.360
O5	C1	H7	107.767	O5	C3	H9	110.685
O5	C3	H10	108.228	H6	C1	H7	110.815
H8	C2	H11	109.915	H9	C3	H10	109.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.096
2	C	-0.096
3	C	-0.096
4	O	-0.398
5	O	-0.398
6	H	0.139
7	H	0.139
8	H	0.148
9	H	0.148
10	H	0.160
11	H	0.160

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	-1.323	1.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.395	-0.426	0.000
y	-0.426	-35.413	0.000
z	0.000	0.000	-25.691

Traceless
	x	y	z
x	1.157	-0.426	0.000
y	-0.426	-7.869	0.000
z	0.000	0.000	6.713

Polar
3z²-r²	13.425
x²-y²	6.018
xy	-0.426
xz	0.000
yz	0.000

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

	x	y	z
x	5.635	-0.065	0.000
y	-0.065	5.657	0.000
z	0.000	0.000	6.794

<r²> (average value of r²) Å²

<r²>	93.164
(<r²>)^1/2	9.652

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-268.279160
Energy at 298.15K	-268.287517
HF Energy	-268.279160
Nuclear repulsion energy	194.713476

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3014	25.03
2	A	3161	3011	35.53
3	A	3129	2980	26.15
4	A	3074	2927	65.04
5	A	3039	2894	50.39
6	A	2974	2832	112.07
7	A	1561	1486	1.80
8	A	1545	1471	1.15
9	A	1534	1461	3.26
10	A	1436	1368	12.40
11	A	1392	1326	0.18
12	A	1363	1298	0.25
13	A	1287	1226	6.34
14	A	1246	1187	4.18
15	A	1233	1175	1.85
16	A	1210	1152	114.23
17	A	1173	1117	17.31
18	A	1142	1087	95.10
19	A	1112	1059	44.00
20	A	1018	969	34.26
21	A	979	932	71.01
22	A	962	917	22.23
23	A	873	832	6.96
24	A	748	713	1.30
25	A	710	676	6.67
26	A	298	284	14.62
27	A	59	56	4.29

Unscaled Zero Point Vibrational Energy (zpe) 20711.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19723.8 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/6-31+G**

A	B	C
0.26358	0.25201	0.14373

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.196	-0.054	0.077
C2	-1.007	-0.678	-0.136
C3	-0.874	0.803	0.197
O4	0.315	-1.163	0.060
O5	0.440	1.080	-0.253
H6	1.627	0.037	1.087
H7	1.991	-0.174	-0.666
H8	-1.311	-0.825	-1.180
H9	-0.958	0.977	1.281
H10	-1.575	1.452	-0.330
H11	-1.693	-1.220	0.520

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2998	2.2443	1.4166	1.4024	1.1022	1.0944	2.9088	2.6745	3.1804	3.1466
C2	2.2998		1.5239	1.4219	2.2795	2.9910	3.0859	1.0978	2.1792	2.2128	1.0929
C3	2.2443	1.5239		2.3021	1.4163	2.7633	3.1478	2.1774	1.1009	1.0909	2.2065
O4	1.4166	1.4219	2.3021		2.2681	2.0535	2.0773	2.0729	2.7730	3.2502	2.0601
O5	1.4024	2.2795	1.4163	2.2681		2.0720	2.0366	2.7484	2.0777	2.0505	3.2302
H6	1.1022	2.9910	2.7633	2.0535	2.0720		1.8031	3.8102	2.7571	3.7769	3.5946
H7	1.0944	3.0859	3.1478	2.0773	2.0366	1.8031		3.4044	3.7161	3.9335	4.0086
H8	2.9088	1.0978	2.1774	2.0729	2.7484	3.8102	3.4044		3.0713	2.4452	1.7874
H9	2.6745	2.1792	1.1009	2.7730	2.0777	2.7571	3.7161	3.0713		1.7896	2.4385
H10	3.1804	2.2128	1.0909	3.2502	2.0505	3.7769	3.9335	2.4452	1.7896		2.8067
H11	3.1466	1.0929	2.2065	2.0601	3.2302	3.5946	4.0086	1.7874	2.4385	2.8067

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	108.234	C1	O5	C3	105.538
C2	C3	O5	101.601	C2	C3	H9	111.222
C2	C3	H10	114.600	C3	C2	O4	102.736
C3	C2	H8	111.264	C3	C2	H11	113.938
O4	C1	O5	107.132	O4	C1	H6	108.579
O4	C1	H7	110.988	O4	C2	H8	110.045
O4	C2	H11	109.310	O5	C1	H6	111.071
O5	C1	H7	108.687	O5	C3	H9	110.638
O5	C3	H10	109.052	H6	C1	H7	110.346
H8	C2	H11	109.345	H9	C3	H10	109.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.092
2	C	-0.099
3	C	-0.119
4	O	-0.395
5	O	-0.372
6	H	0.125
7	H	0.153
8	H	0.156
9	H	0.147
10	H	0.165
11	H	0.148

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

	x	y	z	Total
	-1.361	0.336	0.968	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.732	-0.767	0.695
y	-0.767	-34.988	0.438
z	0.695	0.438	-29.861

Traceless
	x	y	z
x	6.692	-0.767	0.695
y	-0.767	-7.192	0.438
z	0.695	0.438	0.499

Polar
3z²-r²	0.999
x²-y²	9.256
xy	-0.767
xz	0.695
yz	0.438

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

	x	y	z
x	6.718	-0.057	0.051
y	-0.057	5.725	0.062
z	0.051	0.062	5.583

<r²> (average value of r²) Å²

<r²>	93.262
(<r²>)^1/2	9.657

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-268.278841
Energy at 298.15K
HF Energy	-268.278841
Nuclear repulsion energy	194.718375

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3009	31.35
2	A	3155	3005	22.35
3	A	3088	2941	59.12
4	A	3050	2905	76.04
5	A	3044	2899	0.51
6	A	3037	2893	136.96
7	A	1555	1481	1.67
8	A	1537	1464	0.97
9	A	1530	1457	3.73
10	A	1445	1376	10.01
11	A	1409	1341	5.66
12	A	1366	1301	0.23
13	A	1268	1208	16.56
14	A	1248	1188	5.07
15	A	1233	1174	92.82
16	A	1184	1128	104.35
17	A	1162	1106	42.14
18	A	1154	1098	23.57
19	A	1113	1060	33.63
20	A	995	948	4.10
21	A	985	938	75.40
22	A	966	920	3.43
23	A	926	882	23.87
24	A	741	706	0.35
25	A	662	630	5.23
26	A	275	261	0.59
27	A	106i	101i	20.90

Unscaled Zero Point Vibrational Energy (zpe) 20589.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19607.2 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/6-31+G**

A	B	C
0.26024	0.25555	0.14390

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.206	-0.000	0.000
C2	-0.944	0.733	0.195
C3	-0.945	-0.733	-0.195
O4	0.372	1.130	-0.172
O5	0.372	-1.130	0.172
H6	1.828	-0.094	-0.898
H7	1.827	0.094	0.899
H8	-1.098	0.858	1.275
H9	-1.099	-0.858	-1.275
H10	-1.652	-1.354	0.356
H11	-1.652	1.354	-0.356

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2802	2.2802	1.4149	1.4149	1.0965	1.0965	2.7697	2.7700	3.1825	3.1825
C2	2.2802		1.5176	1.4230	2.2813	3.0926	2.9301	1.0982	2.1721	2.2097	1.0910
C3	2.2802	1.5176		2.2813	1.4230	2.9304	3.0925	2.1722	1.0982	1.0910	2.2097
O4	1.4149	1.4230	2.2813		2.2859	2.0358	2.0827	2.0811	2.7074	3.2473	2.0447
O5	1.4149	2.2813	1.4230	2.2859		2.0827	2.0358	2.7074	2.0811	2.0447	3.2473
H6	1.0965	3.0926	2.9304	2.0358	2.0827		1.8065	3.7672	3.0477	3.9077	3.8079
H7	1.0965	2.9301	3.0925	2.0827	2.0358	1.8065		3.0471	3.7673	3.8076	3.9075
H8	2.7697	1.0982	2.1722	2.0811	2.7074	3.7672	3.0471		3.0742	2.4584	1.7931
H9	2.7700	2.1721	1.0982	2.7074	2.0811	3.0477	3.7673	3.0742		1.7931	2.4584
H10	3.1825	2.2097	1.0910	3.2473	2.0447	3.9077	3.8076	2.4584	1.7931		2.8000
H11	3.1825	1.0910	2.2097	2.0447	3.2473	3.8079	3.9075	1.7931	2.4584	2.8000

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	106.929	C1	O5	C3	106.932
C2	C3	O5	101.710	C2	C3	H9	111.272
C2	C3	H10	114.812	C3	C2	O4	101.708
C3	C2	H8	111.273	C3	C2	H11	114.813
O4	C1	O5	107.764	O4	C1	H6	107.641
O4	C1	H7	111.428	O4	C2	H8	110.610
O4	C2	H11	108.117	O5	C1	H6	111.428
O5	C1	H7	107.641	O5	C3	H9	110.609
O5	C3	H10	108.117	H6	C1	H7	110.922
H8	C2	H11	109.979	H9	C3	H10	109.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.097
2	C	-0.096
3	C	-0.096
4	O	-0.399
5	O	-0.399
6	H	0.139
7	H	0.139
8	H	0.148
9	H	0.148
10	H	0.160
11	H	0.160

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

	x	y	z	Total
	-1.324	0.000	0.001	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.704	-0.001	0.000
y	-0.001	-35.164	1.264
z	0.000	1.264	-29.636

Traceless
	x	y	z
x	6.696	-0.001	0.000
y	-0.001	-7.494	1.264
z	0.000	1.264	0.798

Polar
3z²-r²	1.596
x²-y²	9.460
xy	-0.001
xz	0.000
yz	1.264

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

	x	y	z
x	6.794	0.000	0.000
y	0.000	5.681	0.059
z	0.000	0.059	5.610

<r²> (average value of r²) Å²

<r²>	93.201
(<r²>)^1/2	9.654

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H6O2 (1,3-Dioxolane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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