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/Def2TZVPP

	hartrees
Energy at 0K	-266.905468
Energy at 298.15K
HF Energy	-266.905468
Nuclear repulsion energy	196.740967

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2944	36.69
2	A	3173	2876	93.01
3	A	3159	2863	65.78
4	A	1697	1538	4.51
5	A	1655	1500	0.98
6	A	1521	1379	6.99
7	A	1365	1238	10.70
8	A	1342	1216	76.94
9	A	1288	1167	216.32
10	A	1256	1138	29.59
11	A	1064	964	3.18
12	A	1023	927	8.24
13	A	803	728	0.58
14	A	254	230	0.34
15	B	3255	2951	53.76
16	B	3209	2909	74.45
17	B	3166	2870	87.73
18	B	1645	1491	2.84
19	B	1579	1431	13.62
20	B	1480	1342	1.17
21	B	1345	1219	9.42
22	B	1265	1147	25.17
23	B	1211	1098	57.15
24	B	1060	961	70.95
25	B	978	886	16.37
26	B	707	641	5.46
27	B	55i	50i	18.59

Unscaled Zero Point Vibrational Energy (zpe) 21845.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19801.1 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/Def2TZVPP

A	B	C
0.26458	0.26218	0.14603

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
C2	-0.288	0.697	-0.939
C3	0.288	-0.697	-0.939
O4	0.000	1.122	0.370
O5	0.000	-1.122	0.370
H6	0.889	0.030	1.814
H7	-0.889	-0.030	1.814
H8	-1.360	0.679	-1.098
H9	1.360	-0.679	-1.098
H10	-0.173	-1.376	-1.638
H11	0.173	1.376	-1.638

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2671	2.2671	1.3953	1.3953	1.0810	1.0810	2.7543	2.7543	3.1581	3.1581
C2	2.2671		1.5080	1.4062	2.2594	3.0672	2.9097	1.0837	2.1532	2.1907	1.0786
C3	2.2671	1.5080		2.2594	1.4062	2.9097	3.0672	2.1532	1.0837	1.0786	2.1907
O4	1.3953	1.4062	2.2594		2.2446	2.0169	2.0500	2.0494	2.6925	3.2101	2.0315
O5	1.3953	2.2594	1.4062	2.2446		2.0500	2.0169	2.6925	2.0494	2.0315	3.2101
H6	1.0810	3.0672	2.9097	2.0169	2.0500		1.7783	3.7357	3.0335	3.8757	3.7737
H7	1.0810	2.9097	3.0672	2.0500	2.0169	1.7783		3.0335	3.7357	3.7737	3.8757
H8	2.7543	1.0837	2.1532	2.0494	2.6925	3.7357	3.0335		3.0408	2.4346	1.7687
H9	2.7543	2.1532	1.0837	2.6925	2.0494	3.0335	3.7357	3.0408		1.7687	2.4346
H10	3.1581	2.1907	1.0786	3.2101	2.0315	3.8757	3.7737	2.4346	1.7687		2.7741
H11	3.1581	1.0786	2.1907	2.0315	3.2101	3.7737	3.8757	1.7687	2.4346	2.7741

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	108.040	C1	O5	C3	108.040
C2	C3	O5	101.609	C2	C3	H9	111.311
C2	C3	H10	114.745	C3	C2	O4	101.609
C3	C2	H8	111.311	C3	C2	H11	114.745
O4	C1	O5	107.086	O4	C1	H6	108.400
O4	C1	H7	111.116	O4	C2	H8	110.115
O4	C2	H11	108.967	O5	C1	H6	111.116
O5	C1	H7	108.400	O5	C3	H9	110.115
O5	C3	H10	108.967	H6	C1	H7	110.675
H8	C2	H11	109.767	H9	C3	H10	109.767

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.358
2	C	0.132
3	C	0.132
4	O	-0.428
5	O	-0.428
6	H	0.033
7	H	0.033
8	H	0.035
9	H	0.035
10	H	0.049
11	H	0.049

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	-1.251	1.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.146	-0.336	0.000
y	-0.336	-34.865	0.000
z	0.000	0.000	-25.931

Traceless
	x	y	z
x	1.252	-0.336	0.000
y	-0.336	-7.326	0.000
z	0.000	0.000	6.074

Polar
3z²-r²	12.149
x²-y²	5.718
xy	-0.336
xz	0.000
yz	0.000

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

	x	y	z
x	5.280	-0.102	0.000
y	-0.102	5.353	0.000
z	0.000	0.000	6.502

<r²> (average value of r²) Å²

<r²>	91.818
(<r²>)^1/2	9.582

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-266.905538
Energy at 298.15K	-266.914015
HF Energy	-266.905538
Nuclear repulsion energy	196.769140

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	2957	44.27
2	A	3238	2935	49.20
3	A	3234	2931	68.65
4	A	3180	2883	58.93
5	A	3155	2859	70.90
6	A	3144	2850	112.43
7	A	1693	1535	4.35
8	A	1659	1504	1.30
9	A	1645	1491	2.64
10	A	1576	1429	14.46
11	A	1520	1378	4.24
12	A	1482	1344	1.65
13	A	1380	1250	8.15
14	A	1352	1226	20.77
15	A	1325	1201	64.27
16	A	1303	1181	132.52
17	A	1263	1145	35.23
18	A	1247	1131	98.07
19	A	1206	1093	55.37
20	A	1076	975	29.95
21	A	1056	957	50.27
22	A	1021	926	11.46
23	A	964	874	14.33
24	A	806	730	0.44
25	A	719	652	5.74
26	A	255	232	6.52
27	A	65	59	11.71

Unscaled Zero Point Vibrational Energy (zpe) 21912.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19861.7 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/Def2TZVPP

A	B	C
0.26590	0.26094	0.14610

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.192	-0.033	0.073
C2	-0.987	-0.694	-0.130
C3	-0.887	0.783	0.188
O4	0.335	-1.137	0.061
O5	0.415	1.070	-0.246
H6	1.619	0.069	1.066
H7	1.976	-0.145	-0.660
H8	-1.281	-0.855	-1.160
H9	-0.973	0.963	1.256
H10	-1.594	1.406	-0.337
H11	-1.654	-1.241	0.520

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2865	2.2368	1.3979	1.3864	1.0849	1.0790	2.8834	2.6606	3.1621	3.1241
C2	2.2865		1.5136	1.4077	2.2556	2.9666	3.0602	1.0832	2.1597	2.1950	1.0798
C3	2.2368	1.5136		2.2796	1.4020	2.7496	3.1275	2.1576	1.0859	1.0781	2.1894
O4	1.3979	1.4077	2.2796		2.2294	2.0272	2.0488	2.0452	2.7474	3.2163	2.0438
O5	1.3864	2.2556	1.4020	2.2294		2.0425	2.0214	2.7232	2.0472	2.0381	3.1943
H6	1.0849	2.9666	2.7496	2.0272	2.0425		1.7747	3.7702	2.7484	3.7515	3.5669
H7	1.0790	3.0602	3.1275	2.0488	2.0214	1.7747		3.3714	3.6872	3.9057	3.9713
H8	2.8834	1.0832	2.1576	2.0452	2.7232	3.7702	3.3714		3.0389	2.4262	1.7630
H9	2.6606	2.1597	1.0859	2.7474	2.0472	2.7484	3.6872	3.0389		1.7654	2.4214
H10	3.1621	2.1950	1.0781	3.2163	2.0381	3.7515	3.9057	2.4262	1.7654		2.7825
H11	3.1241	1.0798	2.1894	2.0438	3.1943	3.5669	3.9713	1.7630	2.4214	2.7825

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	109.164	C1	O5	C3	106.680
C2	C3	O5	101.291	C2	C3	H9	111.296
C2	C3	H10	114.714	C3	C2	O4	102.521
C3	C2	H8	111.292	C3	C2	H11	114.130
O4	C1	O5	106.396	O4	C1	H6	108.816
O4	C1	H7	110.960	O4	C2	H8	109.698
O4	C2	H11	109.797	O5	C1	H6	110.891
O5	C1	H7	109.525	O5	C3	H9	110.095
O5	C3	H10	109.841	H6	C1	H7	110.193
H8	C2	H11	109.192	H9	C3	H10	109.330

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.356
2	C	0.153
3	C	0.109
4	O	-0.430
5	O	-0.422
6	H	0.023
7	H	0.044
8	H	0.034
9	H	0.038
10	H	0.057
11	H	0.037

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

	x	y	z	Total
	-1.249	0.269	0.505	1.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.933	-0.470	0.263
y	-0.470	-34.612	0.896
z	0.263	0.896	-29.407

Traceless
	x	y	z
x	6.077	-0.470	0.263
y	-0.470	-6.942	0.896
z	0.263	0.896	0.865

Polar
3z²-r²	1.730
x²-y²	8.680
xy	-0.470
xz	0.263
yz	0.896

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

	x	y	z
x	6.484	-0.036	0.044
y	-0.036	5.390	0.091
z	0.044	0.091	5.237

<r²> (average value of r²) Å²

<r²>	91.790
(<r²>)^1/2	9.581

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-266.905467
Energy at 298.15K
HF Energy	-266.905467
Nuclear repulsion energy	196.761073

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	2950	53.37
2	A	3248	2944	36.95
3	A	3207	2907	74.90
4	A	3172	2875	93.43
5	A	3165	2869	88.24
6	A	3157	2862	65.37
7	A	1697	1538	4.51
8	A	1655	1500	0.99
9	A	1646	1492	2.85
10	A	1579	1431	13.65
11	A	1522	1379	6.99
12	A	1481	1342	1.20
13	A	1365	1238	10.77
14	A	1345	1219	9.48
15	A	1342	1217	78.52
16	A	1289	1168	215.32
17	A	1265	1147	25.48
18	A	1256	1138	29.36
19	A	1212	1099	56.41
20	A	1065	965	3.26
21	A	1061	962	71.40
22	A	1022	927	7.84
23	A	978	887	16.28
24	A	803	728	0.57
25	A	707	641	5.46
26	A	255	231	0.34
27	A	56i	51i	18.57

Unscaled Zero Point Vibrational Energy (zpe) 21845.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19800.9 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 HF/Def2TZVPP

A	B	C
0.26475	0.26211	0.14607

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.198	-0.000	0.000
C2	-0.938	0.730	0.187
C3	-0.938	-0.730	-0.187
O4	0.369	1.110	-0.171
O5	0.369	-1.110	0.170
H6	1.813	-0.105	-0.883
H7	1.812	0.105	0.883
H8	-1.085	0.863	1.253
H9	-1.085	-0.863	-1.253
H10	-1.642	-1.339	0.358
H11	-1.642	1.339	-0.358

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2658	2.2658	1.3960	1.3960	1.0808	1.0808	2.7436	2.7438	3.1603	3.1603
C2	2.2658		1.5071	1.4072	2.2566	3.0676	2.9054	1.0837	2.1519	2.1921	1.0784
C3	2.2658	1.5071		2.2566	1.4072	2.9057	3.0675	2.1519	1.0837	1.0784	2.1921
O4	1.3960	1.4072	2.2566		2.2452	2.0169	2.0504	2.0494	2.6784	3.2120	2.0320
O5	1.3960	2.2566	1.4072	2.2452		2.0504	2.0169	2.6785	2.0493	2.0320	3.2120
H6	1.0808	3.0676	2.9057	2.0169	2.0504		1.7789	3.7275	3.0181	3.8724	3.7807
H7	1.0808	2.9054	3.0675	2.0504	2.0169	1.7789		3.0175	3.7276	3.7804	3.8722
H8	2.7436	1.0837	2.1519	2.0494	2.6785	3.7275	3.0175		3.0418	2.4409	1.7694
H9	2.7438	2.1519	1.0837	2.6784	2.0493	3.0181	3.7276	3.0418		1.7694	2.4409
H10	3.1603	2.1921	1.0784	3.2120	2.0320	3.8724	3.7804	2.4409	1.7694		2.7724
H11	3.1603	1.0784	2.1921	2.0320	3.2120	3.7807	3.8722	1.7694	2.4409	2.7724

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	107.855	C1	O5	C3	107.858
C2	C3	O5	101.433	C2	C3	H9	111.267
C2	C3	H10	114.946	C3	C2	O4	101.432
C3	C2	H8	111.267	C3	C2	H11	114.947
O4	C1	O5	107.056	O4	C1	H6	108.369
O4	C1	H7	111.118	O4	C2	H8	110.040
O4	C2	H11	108.956	O5	C1	H6	111.118
O5	C1	H7	108.369	O5	C3	H9	110.040
O5	C3	H10	108.956	H6	C1	H7	110.760
H8	C2	H11	109.843	H9	C3	H10	109.843

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.358
2	C	0.132
3	C	0.132
4	O	-0.428
5	O	-0.428
6	H	0.033
7	H	0.033
8	H	0.035
9	H	0.035
10	H	0.049
11	H	0.049

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

	x	y	z	Total
	-1.249	0.000	0.000	1.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.940	-0.000	0.000
y	-0.000	-34.663	1.091
z	0.000	1.091	-29.344

Traceless
	x	y	z
x	6.064	-0.000	0.000
y	-0.000	-7.021	1.091
z	0.000	1.091	0.957

Polar
3z²-r²	1.914
x²-y²	8.724
xy	-0.000
xz	0.000
yz	1.091

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

	x	y	z
x	6.500	0.000	0.000
y	0.000	5.380	0.089
z	0.000	0.089	5.256

<r²> (average value of r²) Å²

<r²>	91.804
(<r²>)^1/2	9.581

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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