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/cc-pVTZ

	hartrees
Energy at 0K	-268.359971
Energy at 298.15K
HF Energy	-268.359971
Nuclear repulsion energy	195.287142

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2997	24.36
2	A	3025	2892	9.13
3	A	3014	2881	130.54
4	A	1555	1486	1.91
5	A	1523	1456	0.60
6	A	1392	1331	3.68
7	A	1271	1215	12.31
8	A	1239	1185	60.44
9	A	1184	1132	149.23
10	A	1152	1101	29.56
11	A	996	952	4.36
12	A	967	924	4.10
13	A	746	713	0.53
14	A	250	239	0.30
15	B	3140	3002	31.69
16	B	3055	2920	66.14
17	B	3034	2900	76.32
18	B	1518	1451	3.85
19	B	1450	1387	5.31
20	B	1361	1301	0.19
21	B	1250	1195	4.52
22	B	1159	1108	17.52
23	B	1103	1054	36.76
24	B	981	938	69.10
25	B	910	870	17.24
26	B	647	619	4.51
27	B	92i	88i	15.36

Unscaled Zero Point Vibrational Energy (zpe) 20482.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19580.8 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/cc-pVTZ

A	B	C
0.26191	0.25700	0.14459

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
C2	-0.296	0.696	-0.941
C3	0.296	-0.696	-0.941
O4	0.000	1.141	0.372
O5	0.000	-1.141	0.372
H6	0.898	0.039	1.824
H7	-0.898	-0.039	1.824
H8	-1.377	0.664	-1.108
H9	1.377	-0.664	-1.108
H10	-0.166	-1.382	-1.648
H11	0.166	1.382	-1.648

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2715	2.2715	1.4101	1.4101	1.0940	1.0940	2.7688	2.7688	3.1703	3.1703
C2	2.2715		1.5129	1.4181	2.2779	3.0827	2.9239	1.0945	2.1626	2.1992	1.0876
C3	2.2715	1.5129		2.2779	1.4181	2.9239	3.0827	2.1626	1.0945	1.0876	2.1992
O4	1.4101	1.4181	2.2779		2.2825	2.0317	2.0754	2.0774	2.7103	3.2367	2.0410
O5	1.4101	2.2779	1.4181	2.2825		2.0754	2.0317	2.7103	2.0774	2.0410	3.2367
H6	1.0940	3.0827	2.9239	2.0317	2.0754		1.7984	3.7633	3.0525	3.8992	3.7936
H7	1.0940	2.9239	3.0827	2.0754	2.0317	1.7984		3.0525	3.7633	3.7936	3.8992
H8	2.7688	1.0945	2.1626	2.0774	2.7103	3.7633	3.0525		3.0578	2.4386	1.7855
H9	2.7688	2.1626	1.0945	2.7103	2.0774	3.0525	3.7633	3.0578		1.7855	2.4386
H10	3.1703	2.1992	1.0876	3.2367	2.0410	3.8992	3.7936	2.4386	1.7855		2.7846
H11	3.1703	1.0876	2.1992	2.0410	3.2367	3.7936	3.8992	1.7855	2.4386	2.7846

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	106.862	C1	O5	C3	106.862
C2	C3	O5	101.958	C2	C3	H9	111.061
C2	C3	H10	114.499	C3	C2	O4	101.958
C3	C2	H8	111.061	C3	C2	H11	114.499
O4	C1	O5	108.056	O4	C1	H6	107.786
O4	C1	H7	111.327	O4	C2	H8	110.878
O4	C2	H11	108.361	O5	C1	H6	111.327
O5	C1	H7	107.786	O5	C3	H9	110.878
O5	C3	H10	108.361	H6	C1	H7	110.555
H8	C2	H11	109.813	H9	C3	H10	109.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.192
2	C	0.029
3	C	0.029
4	O	-0.308
5	O	-0.308
6	H	0.051
7	H	0.051
8	H	0.059
9	H	0.059
10	H	0.073
11	H	0.073

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	-1.158	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.117	-0.274	0.000
y	-0.274	-34.352	0.000
z	0.000	0.000	-25.930

Traceless
	x	y	z
x	1.024	-0.274	0.000
y	-0.274	-6.828	0.000
z	0.000	0.000	5.805

Polar
3z²-r²	11.609
x²-y²	5.235
xy	-0.274
xz	0.000
yz	0.000

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

	x	y	z
x	5.540	-0.113	0.000
y	-0.113	5.636	0.000
z	0.000	0.000	6.922

<r²> (average value of r²) Å²

<r²>	92.577
(<r²>)^1/2	9.622

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-268.360463
Energy at 298.15K	-268.368848
HF Energy	-268.360463
Nuclear repulsion energy	195.257766

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3007	28.60
2	A	3131	2994	35.51
3	A	3107	2970	28.95
4	A	3059	2925	65.20
5	A	3025	2892	48.48
6	A	2953	2823	113.32
7	A	1559	1490	2.15
8	A	1542	1474	0.80
9	A	1533	1466	2.97
10	A	1437	1374	7.58
11	A	1387	1326	0.08
12	A	1364	1304	0.19
13	A	1289	1232	6.00
14	A	1251	1196	3.51
15	A	1236	1181	1.28
16	A	1208	1154	97.30
17	A	1173	1122	14.88
18	A	1139	1089	109.17
19	A	1103	1054	41.35
20	A	1017	972	29.80
21	A	979	936	64.58
22	A	961	919	19.77
23	A	871	833	6.52
24	A	751	718	0.96
25	A	710	678	6.63
26	A	289	277	11.69
27	A	70	67	3.17

Unscaled Zero Point Vibrational Energy (zpe) 20643.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19735.1 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/cc-pVTZ

A	B	C
0.26514	0.25340	0.14442

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.052	0.077
C2	-1.002	-0.678	-0.135
C3	-0.873	0.799	0.196
O4	0.317	-1.161	0.058
O5	0.437	1.079	-0.251
H6	1.623	0.038	1.084
H7	1.985	-0.168	-0.663
H8	-1.310	-0.823	-1.175
H9	-0.963	0.970	1.276
H10	-1.575	1.441	-0.331
H11	-1.686	-1.217	0.520

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2902	2.2358	1.4125	1.3984	1.0994	1.0918	2.9007	2.6682	3.1694	3.1348
C2	2.2902		1.5184	1.4181	2.2741	2.9812	3.0760	1.0945	2.1691	2.2036	1.0894
C3	2.2358	1.5184		2.2974	1.4126	2.7564	3.1375	2.1676	1.0974	1.0872	2.1973
O4	1.4125	1.4181	2.2974		2.2652	2.0486	2.0712	2.0693	2.7679	3.2410	2.0557
O5	1.3984	2.2741	1.4126	2.2652		2.0667	2.0306	2.7428	2.0744	2.0459	3.2207
H6	1.0994	2.9812	2.7564	2.0486	2.0667		1.7961	3.8005	2.7548	3.7675	3.5831
H7	1.0918	3.0760	3.1375	2.0712	2.0306	1.7961		3.3980	3.7074	3.9211	3.9966
H8	2.9007	1.0945	2.1676	2.0693	2.7428	3.8005	3.3980		3.0562	2.4307	1.7805
H9	2.6682	2.1691	1.0974	2.7679	2.0744	2.7548	3.7074	3.0562		1.7829	2.4237
H10	3.1694	2.2036	1.0872	3.2410	2.0459	3.7675	3.9211	2.4307	1.7829		2.7931
H11	3.1348	1.0894	2.1973	2.0557	3.2207	3.5831	3.9966	1.7805	2.4237	2.7931

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	108.017	C1	O5	C3	105.382
C2	C3	O5	101.710	C2	C3	H9	111.016
C2	C3	H10	114.482	C3	C2	O4	102.901
C3	C2	H8	111.070	C3	C2	H11	113.810
O4	C1	O5	107.388	O4	C1	H6	108.643
O4	C1	H7	110.946	O4	C2	H8	110.221
O4	C2	H11	109.441	O5	C1	H6	111.100
O5	C1	H7	108.633	O5	C3	H9	110.850
O5	C3	H10	109.163	H6	C1	H7	110.107
H8	C2	H11	109.230	H9	C3	H10	109.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	0.042
3	C	-0.003
4	O	-0.305
5	O	-0.291
6	H	0.027
7	H	0.077
8	H	0.066
9	H	0.066
10	H	0.076
11	H	0.057

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

	x	y	z	Total
	-1.171	0.288	0.807	1.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.924	-0.671	0.581
y	-0.671	-34.039	0.340
z	0.581	0.340	-29.483

Traceless
	x	y	z
x	5.837	-0.671	0.581
y	-0.671	-6.335	0.340
z	0.581	0.340	0.498

Polar
3z²-r²	0.996
x²-y²	8.115
xy	-0.671
xz	0.581
yz	0.340

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

	x	y	z
x	6.848	-0.062	0.065
y	-0.062	5.718	0.071
z	0.065	0.071	5.463

<r²> (average value of r²) Å²

<r²>	92.642
(<r²>)^1/2	9.625

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-268.360015
Energy at 298.15K
HF Energy	-268.360015
Nuclear repulsion energy	195.267542

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3002	31.95
2	A	3135	2997	24.58
3	A	3056	2921	66.36
4	A	3034	2901	75.65
5	A	3026	2893	8.69
6	A	3015	2882	131.60
7	A	1552	1484	1.47
8	A	1534	1467	0.79
9	A	1529	1462	3.21
10	A	1447	1383	5.93
11	A	1407	1345	4.71
12	A	1369	1309	0.15
13	A	1271	1215	14.01
14	A	1250	1195	4.64
15	A	1232	1178	73.85
16	A	1183	1131	104.93
17	A	1162	1111	59.00
18	A	1152	1101	18.34
19	A	1106	1058	35.08
20	A	996	952	4.57
21	A	984	941	64.27
22	A	966	924	3.70
23	A	925	884	22.39
24	A	745	712	0.46
25	A	664	635	4.86
26	A	267	255	0.31
27	A	118i	113i	15.34

Unscaled Zero Point Vibrational Energy (zpe) 20514.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19611.5 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 wB97X-D/cc-pVTZ

A	B	C
0.26182	0.25700	0.14449

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.200	-0.000	0.000
C2	-0.941	0.731	0.194
C3	-0.941	-0.731	-0.194
O4	0.372	1.129	-0.170
O5	0.372	-1.129	0.170
H6	1.822	-0.093	-0.895
H7	1.822	0.092	0.895
H8	-1.100	0.853	1.270
H9	-1.100	-0.853	-1.270
H10	-1.649	-1.347	0.356
H11	-1.648	1.347	-0.356

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2710	2.2711	1.4108	1.4109	1.0937	1.0937	2.7622	2.7625	3.1711	3.1711
C2	2.2710		1.5121	1.4193	2.2766	3.0823	2.9214	1.0946	2.1623	2.2006	1.0873
C3	2.2711	1.5121		2.2766	1.4193	2.9217	3.0821	2.1623	1.0946	1.0873	2.2006
O4	1.4108	1.4193	2.2766		2.2836	2.0303	2.0767	2.0774	2.7022	3.2384	2.0403
O5	1.4109	2.2766	1.4193	2.2836		2.0768	2.0303	2.7023	2.0774	2.0403	3.2384
H6	1.0937	3.0823	2.9217	2.0303	2.0768		1.7991	3.7575	3.0429	3.8968	3.7959
H7	1.0937	2.9214	3.0821	2.0767	2.0303	1.7991		3.0423	3.7576	3.7956	3.8966
H8	2.7622	1.0946	2.1623	2.0774	2.7023	3.7575	3.0423		3.0594	2.4440	1.7860
H9	2.7625	2.1623	1.0946	2.7022	2.0774	3.0429	3.7576	3.0594		1.7860	2.4440
H10	3.1711	2.2006	1.0873	3.2384	2.0403	3.8968	3.7956	2.4440	1.7860		2.7860
H11	3.1711	1.0873	2.2006	2.0403	3.2384	3.7959	3.8966	1.7860	2.4440	2.7860

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	106.724	C1	O5	C3	106.727
C2	C3	O5	101.858	C2	C3	H9	111.081
C2	C3	H10	114.694	C3	C2	O4	101.857
C3	C2	H8	111.081	C3	C2	H11	114.694
O4	C1	O5	108.058	O4	C1	H6	107.647
O4	C1	H7	111.405	O4	C2	H8	110.790
O4	C2	H11	108.238	O5	C1	H6	111.405
O5	C1	H7	107.647	O5	C3	H9	110.789
O5	C3	H10	108.238	H6	C1	H7	110.676
H8	C2	H11	109.883	H9	C3	H10	109.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.192
2	C	0.030
3	C	0.030
4	O	-0.308
5	O	-0.308
6	H	0.051
7	H	0.051
8	H	0.058
9	H	0.058
10	H	0.072
11	H	0.072

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

	x	y	z	Total
	-1.159	0.000	0.001	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.938	-0.001	0.000
y	-0.001	-34.168	0.989
z	0.000	0.989	-29.290

Traceless
	x	y	z
x	5.791	-0.001	0.000
y	-0.001	-6.555	0.989
z	0.000	0.989	0.763

Polar
3z²-r²	1.526
x²-y²	8.231
xy	-0.001
xz	0.000
yz	0.989

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

	x	y	z
x	6.923	0.000	0.000
y	0.000	5.669	0.094
z	0.000	0.094	5.504

<r²> (average value of r²) Å²

<r²>	92.609
(<r²>)^1/2	9.623

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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