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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-266.899205
Energy at 298.15K
HF Energy	-266.899205
Nuclear repulsion energy	196.678892

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	2936	36.61
2	A	3172	2869	92.38
3	A	3157	2855	65.15
4	A	1694	1533	3.82
5	A	1654	1496	0.76
6	A	1520	1375	5.57
7	A	1365	1234	11.76
8	A	1339	1211	78.67
9	A	1286	1164	209.99
10	A	1255	1136	29.68
11	A	1062	961	3.22
12	A	1023	925	7.61
13	A	802	725	0.51
14	A	254	230	0.32
15	B	3253	2943	49.91
16	B	3207	2901	68.13
17	B	3164	2862	84.58
18	B	1645	1488	3.09
19	B	1575	1425	11.40
20	B	1479	1338	1.33
21	B	1343	1215	10.32
22	B	1263	1142	24.45
23	B	1210	1094	55.96
24	B	1059	958	72.82
25	B	977	884	15.66
26	B	707	639	5.63
27	B	57i	51i	19.11

Unscaled Zero Point Vibrational Energy (zpe) 21826.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19744.1 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 HF/daug-cc-pVTZ

A	B	C
0.26438	0.26204	0.14594

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
C2	-0.263	0.711	-0.940
C3	0.263	-0.711	-0.940
O4	0.000	1.123	0.374
O5	0.000	-1.123	0.374
H6	0.887	0.028	1.820
H7	-0.887	-0.028	1.820
H8	-1.329	0.739	-1.143
H9	1.329	-0.739	-1.143
H10	-0.248	-1.370	-1.625
H11	0.248	1.370	-1.625

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2681	2.2681	1.3930	1.3930	1.0836	1.0836	2.7919	2.7919	3.1475	3.1475
C2	2.2681		1.5168	1.4019	2.2717	3.0667	2.9238	1.0856	2.1636	2.1915	1.0796
C3	2.2681	1.5168		2.2717	1.4019	2.9238	3.0667	2.1636	1.0856	1.0796	2.1915
O4	1.3930	1.4019	2.2717		2.2467	2.0191	2.0497	2.0538	2.7455	3.2056	2.0292
O5	1.3930	2.2717	1.4019	2.2467		2.0497	2.0191	2.7455	2.0538	2.0292	3.2056
H6	1.0836	3.0667	2.9238	2.0191	2.0497		1.7750	3.7680	3.0923	3.8867	3.7516
H7	1.0836	2.9238	3.0667	2.0497	2.0191	1.7750		3.0923	3.7680	3.7516	3.8867
H8	2.7919	1.0856	2.1636	2.0538	2.7455	3.7680	3.0923		3.0418	2.4186	1.7662
H9	2.7919	2.1636	1.0856	2.7455	2.0538	3.0923	3.7680	3.0418		1.7662	2.4186
H10	3.1475	2.1915	1.0796	3.2056	2.0292	3.8867	3.7516	2.4186	1.7662		2.7854
H11	3.1475	1.0796	2.1915	2.0292	3.2056	3.7516	3.8867	1.7662	2.4186	2.7854

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	108.486	C1	O5	C3	108.486
C2	C3	O5	102.149	C2	C3	H9	111.404
C2	C3	H10	114.082	C3	C2	O4	102.149
C3	C2	H8	111.404	C3	C2	H11	114.082
O4	C1	O5	107.492	O4	C1	H6	108.584
O4	C1	H7	111.094	O4	C2	H8	110.663
O4	C2	H11	109.028	O5	C1	H6	111.094
O5	C1	H7	108.584	O5	C3	H9	110.663
O5	C3	H10	109.028	H6	C1	H7	109.974
H8	C2	H11	109.309	H9	C3	H10	109.309

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	C	-0.702
3	C	-0.702
4	O	-0.844
5	O	-0.844
6	H	0.584
7	H	0.584
8	H	0.514
9	H	0.514
10	H	0.592
11	H	0.592

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	-1.246	1.246
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.149	-0.356	0.000
y	-0.356	-34.979	0.000
z	0.000	0.000	-26.007

Traceless
	x	y	z
x	1.343	-0.356	0.000
y	-0.356	-7.401	0.000
z	0.000	0.000	6.057

Polar
3z²-r²	12.115
x²-y²	5.829
xy	-0.356
xz	0.000
yz	0.000

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

	x	y	z
x	5.438	-0.107	0.000
y	-0.107	5.674	0.000
z	0.000	0.000	6.706

<r²> (average value of r²) Å²

<r²>	91.900
(<r²>)^1/2	9.586

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-266.899295
Energy at 298.15K	-266.907767
HF Energy	-266.899295
Nuclear repulsion energy	196.707722

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2949	41.63
2	A	3237	2929	51.15
3	A	3230	2922	60.39
4	A	3179	2876	57.93
5	A	3152	2851	68.24
6	A	3141	2841	110.59
7	A	1691	1529	3.71
8	A	1658	1500	1.10
9	A	1645	1488	2.84
10	A	1573	1423	12.29
11	A	1518	1374	3.00
12	A	1481	1340	1.98
13	A	1379	1247	8.65
14	A	1351	1222	20.41
15	A	1323	1197	66.28
16	A	1302	1178	127.79
17	A	1263	1142	34.21
18	A	1245	1126	97.18
19	A	1205	1090	54.28
20	A	1075	972	30.61
21	A	1054	954	51.21
22	A	1021	923	11.68
23	A	962	870	13.52
24	A	805	728	0.42
25	A	720	651	5.90
26	A	256	232	6.99
27	A	65	59	11.71

Unscaled Zero Point Vibrational Energy (zpe) 21894.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19806.0 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 HF/daug-cc-pVTZ

A	B	C
0.26579	0.26071	0.14600

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.052	0.086
C2	-0.999	-0.688	-0.104
C3	-0.874	0.804	0.168
O4	0.323	-1.147	0.028
O5	0.439	1.071	-0.236
H6	1.595	0.031	1.090
H7	1.984	-0.163	-0.633
H8	-1.355	-0.884	-1.108
H9	-1.001	1.029	1.223
H10	-1.552	1.414	-0.409
H11	-1.635	-1.201	0.604

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2828	2.2318	1.3953	1.3857	1.0872	1.0803	2.9276	2.6913	3.1440	3.0894
C2	2.2828		1.5223	1.4054	2.2759	2.9441	3.0747	1.0836	2.1704	2.1950	1.0811
C3	2.2318	1.5223		2.2938	1.3999	2.7465	3.1220	2.1701	1.0865	1.0788	2.1889
O4	1.3953	1.4054	2.2938		2.2367	2.0327	2.0410	2.0437	2.8139	3.2040	2.0417
O5	1.3857	2.2759	1.3999	2.2367		2.0432	2.0162	2.7928	2.0513	2.0279	3.1892
H6	1.0872	2.9441	2.7465	2.0327	2.0432		1.7764	3.7905	2.7845	3.7497	3.4910
H7	1.0803	3.0747	3.1220	2.0410	2.0162	1.7764		3.4491	3.7120	3.8781	3.9632
H8	2.9276	1.0836	2.1701	2.0437	2.7928	3.7905	3.4491		3.0365	2.4095	1.7637
H9	2.6913	2.1704	1.0865	2.8139	2.0513	2.7845	3.7120	3.0365		1.7655	2.3999
H10	3.1440	2.1950	1.0788	3.2040	2.0279	3.7497	3.8781	2.4095	1.7655		2.8056
H11	3.0894	1.0811	2.1889	2.0417	3.1892	3.4910	3.9632	1.7637	2.3999	2.8056

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	109.190	C1	O5	C3	106.486
C2	C3	O5	102.227	C2	C3	H9	111.501
C2	C3	H10	114.014	C3	C2	O4	103.090
C3	C2	H8	111.665	C3	C2	H11	113.361
O4	C1	O5	107.081	O4	C1	H6	109.305
O4	C1	H7	110.419	O4	C2	H8	109.719
O4	C2	H11	109.710	O5	C1	H6	110.847
O5	C1	H7	109.066	O5	C3	H9	110.546
O5	C3	H10	109.113	H6	C1	H7	110.080
H8	C2	H11	109.126	H9	C3	H10	109.238

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.525
2	C	-0.683
3	C	-0.588
4	O	-1.032
5	O	-0.989
6	H	0.843
7	H	0.721
8	H	0.513
9	H	0.447
10	H	0.675
11	H	0.619

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

	x	y	z	Total
	-1.246	0.271	0.535	1.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.012	-0.484	0.286
y	-0.484	-34.715	0.905
z	0.286	0.905	-29.426

Traceless
	x	y	z
x	6.058	-0.484	0.286
y	-0.484	-6.996	0.905
z	0.286	0.905	0.938

Polar
3z²-r²	1.876
x²-y²	8.703
xy	-0.484
xz	0.286
yz	0.905

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

	x	y	z
x	6.687	-0.033	0.040
y	-0.033	5.713	0.075
z	0.040	0.075	5.399

<r²> (average value of r²) Å²

<r²>	91.874
(<r²>)^1/2	9.585

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-266.899216
Energy at 298.15K
HF Energy	-266.899216
Nuclear repulsion energy	196.676612

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2942	49.93
2	A	3246	2936	36.63
3	A	3207	2901	68.15
4	A	3172	2869	92.59
5	A	3164	2862	84.57
6	A	3157	2855	64.94
7	A	1694	1533	3.81
8	A	1654	1496	0.77
9	A	1645	1488	3.09
10	A	1575	1425	11.39
11	A	1520	1375	5.56
12	A	1479	1338	1.34
13	A	1365	1234	11.78
14	A	1343	1215	10.31
15	A	1339	1211	78.54
16	A	1286	1164	210.17
17	A	1263	1142	24.41
18	A	1255	1136	29.64
19	A	1210	1094	56.01
20	A	1062	961	3.21
21	A	1059	958	72.82
22	A	1023	925	7.63
23	A	977	884	15.65
24	A	802	725	0.51
25	A	707	639	5.63
26	A	254	230	0.32
27	A	57i	51i	19.10

Unscaled Zero Point Vibrational Energy (zpe) 21825.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19743.7 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 HF/daug-cc-pVTZ

A	B	C
0.26437	0.26204	0.14593

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.198	-0.000	0.000
C2	-0.940	0.740	0.165
C3	-0.940	-0.740	-0.165
O4	0.374	1.113	-0.152
O5	0.374	-1.113	0.152
H6	1.820	-0.093	-0.882
H7	1.820	0.092	0.883
H8	-1.143	0.912	1.217
H9	-1.144	-0.912	-1.217
H10	-1.625	-1.324	0.431
H11	-1.625	1.324	-0.431

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2681	2.2682	1.3930	1.3931	1.0836	1.0836	2.7920	2.7922	3.1475	3.1475
C2	2.2681		1.5168	1.4019	2.2718	3.0668	2.9237	1.0856	2.1635	2.1915	1.0796
C3	2.2682	1.5168		2.2718	1.4019	2.9240	3.0666	2.1635	1.0856	1.0796	2.1915
O4	1.3930	1.4019	2.2718		2.2467	2.0191	2.0497	2.0538	2.7457	3.2056	2.0293
O5	1.3931	2.2718	1.4019	2.2467		2.0497	2.0192	2.7457	2.0538	2.0293	3.2056
H6	1.0836	3.0668	2.9240	2.0191	2.0497		1.7750	3.7681	3.0929	3.8869	3.7517
H7	1.0836	2.9237	3.0666	2.0497	2.0192	1.7750		3.0924	3.7682	3.7514	3.8867
H8	2.7920	1.0856	2.1635	2.0538	2.7457	3.7681	3.0924		3.0417	2.4185	1.7661
H9	2.7922	2.1635	1.0856	2.7457	2.0538	3.0929	3.7682	3.0417		1.7661	2.4185
H10	3.1475	2.1915	1.0796	3.2056	2.0293	3.8869	3.7514	2.4185	1.7661		2.7855
H11	3.1475	1.0796	2.1915	2.0293	3.2056	3.7517	3.8867	1.7661	2.4185	2.7855

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	108.488	C1	O5	C3	108.491
C2	C3	O5	102.152	C2	C3	H9	111.401
C2	C3	H10	114.080	C3	C2	O4	102.151
C3	C2	H8	111.401	C3	C2	H11	114.080
O4	C1	O5	107.492	O4	C1	H6	108.585
O4	C1	H7	111.095	O4	C2	H8	110.667
O4	C2	H11	109.030	O5	C1	H6	111.094
O5	C1	H7	108.585	O5	C3	H9	110.667
O5	C3	H10	109.030	H6	C1	H7	109.973
H8	C2	H11	109.306	H9	C3	H10	109.306

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.366
2	C	-0.749
3	C	-0.749
4	O	-0.960
5	O	-0.960
6	H	0.684
7	H	0.684
8	H	0.563
9	H	0.563
10	H	0.646
11	H	0.646

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

	x	y	z	Total
	-1.246	0.000	0.000	1.246
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.007	-0.000	0.000
y	-0.000	-34.777	1.123
z	0.000	1.123	-29.351

Traceless
	x	y	z
x	6.058	-0.000	0.000
y	-0.000	-7.098	1.123
z	0.000	1.123	1.041

Polar
3z²-r²	2.081
x²-y²	8.771
xy	-0.000
xz	0.000
yz	1.123

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

	x	y	z
x	6.706	0.000	0.000
y	0.000	5.699	0.072
z	0.000	0.072	5.413

<r²> (average value of r²) Å²

<r²>	91.902
(<r²>)^1/2	9.587

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

using model chemistry: HF/daug-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: HF/daug-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)