CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	3	yes	C1	¹A

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-268.026716
Energy at 298.15K	-268.034818
HF Energy	-268.026716
Nuclear repulsion energy	193.236300

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3004	22.41
2	A	2932	2884	0.08
3	A	2921	2873	148.40
4	A	1529	1504	5.14
5	A	1488	1464	2.37
6	A	1348	1326	10.15
7	A	1223	1203	8.63
8	A	1175	1156	68.22
9	A	1129	1110	25.06
10	A	1103	1085	114.75
11	A	951	935	4.79
12	A	933	917	2.49
13	A	709	698	0.92
14	A	275	270	0.60
15	B	3058	3007	36.14
16	B	2955	2907	109.19
17	B	2942	2893	67.85
18	B	1485	1461	1.45
19	B	1399	1376	10.87
20	B	1304	1283	0.09
21	B	1193	1173	1.76
22	B	1122	1103	13.10
23	B	1035	1018	25.84
24	B	935	920	56.84
25	B	889	874	26.72
26	B	624	613	3.46
27	B	25	25	15.29

Unscaled Zero Point Vibrational Energy (zpe) 19867.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 19539.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.25763	0.25023	0.14231

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
C2	-0.285	0.713	-0.946
C3	0.285	-0.713	-0.946
O4	0.000	1.154	0.378
O5	0.000	-1.154	0.378
H6	0.905	0.045	1.845
H7	-0.905	-0.045	1.845
H8	-1.376	0.706	-1.153
H9	1.376	-0.706	-1.153
H10	-0.212	-1.396	-1.653
H11	0.212	1.396	-1.653

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2816	2.2816	1.4186	1.4186	1.1105	1.1105	2.8179	2.8179	3.1861	3.1861
C2	2.2816		1.5356	1.4241	2.3063	3.1067	2.9577	1.1103	2.1943	2.2253	1.1018
C3	2.2816	1.5356		2.3063	1.4241	2.9577	3.1067	2.1943	1.1103	1.1018	2.2253
O4	1.4186	1.4241	2.3063		2.3083	2.0499	2.0999	2.1065	2.7742	3.2668	2.0566
O5	1.4186	2.3063	1.4241	2.3083		2.0999	2.0499	2.7742	2.1065	2.0566	3.2668
H6	1.1105	3.1067	2.9577	2.0499	2.0999		1.8118	3.8245	3.1264	3.9450	3.8138
H7	1.1105	2.9577	3.1067	2.0999	2.0499	1.8118		3.1264	3.8245	3.8138	3.9450
H8	2.8179	1.1103	2.1943	2.1065	2.7742	3.8245	3.1264		3.0928	2.4539	1.8019
H9	2.8179	2.1943	1.1103	2.7742	2.1065	3.1264	3.8245	3.0928		1.8019	2.4539
H10	3.1861	2.2253	1.1018	3.2668	2.0566	3.9450	3.8138	2.4539	1.8019		2.8231
H11	3.1861	1.1018	2.2253	2.0566	3.2668	3.8138	3.9450	1.8019	2.4539	2.8231

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	106.763	C1	O5	C3	106.763
C2	C3	O5	102.318	C2	C3	H9	111.039
C2	C3	H10	114.066	C3	C2	O4	102.318
C3	C2	H8	111.039	C3	C2	H11	114.066
O4	C1	O5	108.888	O4	C1	H6	107.664
O4	C1	H7	111.673	O4	C2	H8	111.844
O4	C2	H11	108.347	O5	C1	H6	111.673
O5	C1	H7	107.664	O5	C3	H9	111.844
O5	C3	H10	108.347	H6	C1	H7	109.316
H8	C2	H11	109.095	H9	C3	H10	109.095

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.147
2	C	-0.097
3	C	-0.097
4	O	-0.438
5	O	-0.438
6	H	0.146
7	H	0.146
8	H	0.151
9	H	0.151
10	H	0.165
11	H	0.165

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	-1.119	1.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.324	-0.263	0.001
y	-0.263	-34.077	-0.000
z	0.001	-0.000	-25.962

Traceless
	x	y	z
x	0.696	-0.263	0.001
y	-0.263	-6.435	-0.000
z	0.001	-0.000	5.739

Polar
3z²-r²	11.478
x²-y²	4.754
xy	-0.263
xz	0.001
yz	-0.000

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

	x	y	z
x	5.229	-0.063	0.001
y	-0.063	5.052	-0.000
z	0.001	-0.000	6.694

<r²> (average value of r²) Å²

<r²>	93.967
(<r²>)^1/2	9.694

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-268.026730
Energy at 298.15K	-268.034833
Nuclear repulsion energy	193.232064

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3018	25.35
2	A	3033	2983	37.30
3	A	2992	2942	71.98
4	A	2948	2899	76.46
5	A	2929	2881	44.66
6	A	2894	2846	124.30
7	A	1527	1502	4.68
8	A	1497	1472	2.89
9	A	1482	1458	1.66
10	A	1398	1375	11.18
11	A	1349	1326	7.75
12	A	1306	1285	0.18
13	A	1229	1209	5.22
14	A	1206	1186	8.64
15	A	1163	1144	57.96
16	A	1143	1124	12.73
17	A	1113	1095	23.54
18	A	1104	1086	111.99
19	A	1033	1016	29.48
20	A	962	946	24.41
21	A	936	920	8.75
22	A	923	907	45.86
23	A	880	865	25.57
24	A	712	701	0.55
25	A	629	619	3.46
26	A	274	270	4.22
27	A	24	24	9.68

Unscaled Zero Point Vibrational Energy (zpe) 19876.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 19548.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.25863	0.24924	0.14224

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-1.730	-1.208	0.494
H2	-1.318	-0.789	-1.211
C3	-1.018	-0.664	-0.150
H4	-0.950	0.973	1.306
H5	-1.559	1.491	-0.314
C6	-0.866	0.816	0.210
O7	0.297	-1.188	0.071
O8	0.460	1.093	-0.254
H9	1.652	0.005	1.086
H10	1.985	-0.197	-0.690
C11	1.194	-0.072	0.073

Atom - Atom Distances (Å)

	H1	H2	C3	H4	H5	C6	O7	O8	H9	H10	C11
H1		1.8030	1.1034	2.4553	2.8230	2.2190	2.0711	3.2635	3.6410	4.0285	3.1655
H2	1.8030		1.1091	3.0950	2.4626	2.1906	2.1003	2.7601	3.8370	3.3962	2.9112
C3	1.1034	1.1091		2.1927	2.2284	1.5305	1.4331	2.2984	3.0171	3.0873	2.3014
H4	2.4553	3.0950	2.1927		1.8069	1.1111	2.7840	2.1064	2.7846	3.7378	2.6852
H5	2.8230	2.4626	2.2284	1.8069		1.1009	3.2821	2.0586	3.8050	3.9441	3.1898
C6	2.2190	2.1906	1.5305	1.1111	1.1009		2.3204	1.4313	2.7858	3.1564	2.2470
O7	2.0711	2.1003	1.4331	2.7840	3.2821	2.3204		2.3095	2.0699	2.1001	1.4317
O8	3.2635	2.7601	2.2984	2.1064	2.0586	1.4313	2.3095		2.0978	2.0450	1.4155
H9	3.6410	3.8370	3.0171	2.7846	3.8050	2.7858	2.0699	2.0978		1.8182	1.1136
H10	4.0285	3.3962	3.0873	3.7378	3.9441	3.1564	2.1001	2.0450	1.8182		1.1064
C11	3.1655	2.9112	2.3014	2.6852	3.1898	2.2470	1.4317	1.4155	1.1136	1.1064

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	35.606	C1	O5	C3	21.357
C2	C3	O5	88.477	C2	C3	H9	130.985
C2	C3	H10	96.477	C3	C2	O4	29.061
C3	C2	H8	54.384	C3	C2	H11	46.942
O4	C1	O5	39.265	O4	C1	H6	26.896
O4	C1	H7	75.380	O4	C2	H8	41.681
O4	C2	H11	53.004	O5	C1	H6	21.192
O5	C1	H7	82.696	O5	C3	H9	91.745
O5	C3	H10	94.415	H6	C1	H7	65.381
H8	C2	H11	28.748	H9	C3	H10	34.632

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.159
2	H	0.152
3	C	-0.079
4	H	0.151
5	H	0.170
6	C	-0.117
7	O	-0.447
8	O	-0.425
9	H	0.136
10	H	0.156
11	C	0.143

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

	x	y	z	Total
	-1.108	0.329	0.370	1.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.980	-0.603	0.141
y	-0.603	-33.845	0.846
z	0.141	0.846	-29.558

Traceless
	x	y	z
x	5.722	-0.603	0.141
y	-0.603	-6.076	0.846
z	0.141	0.846	0.355

Polar
3z²-r²	0.710
x²-y²	7.865
xy	-0.603
xz	0.141
yz	0.846

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

	x	y	z
x	6.668	-0.091	0.056
y	-0.091	5.072	0.093
z	0.056	0.093	5.175

<r²> (average value of r²) Å²

<r²>	93.977
(<r²>)^1/2	9.694

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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