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 HF/TZVP

	hartrees
Energy at 0K	-266.886526
Energy at 298.15K
HF Energy	-266.886526
Nuclear repulsion energy	196.510262

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	2964	33.36
2	A	3188	2897	93.37
3	A	3170	2880	54.41
4	A	1695	1540	4.16
5	A	1656	1505	1.35
6	A	1524	1384	10.78
7	A	1363	1238	6.91
8	A	1341	1218	74.69
9	A	1284	1167	206.28
10	A	1257	1142	43.88
11	A	1059	962	3.06
12	A	1019	926	8.88
13	A	802	729	0.66
14	A	264	240	0.59
15	A	3269	2970	53.22
16	A	3228	2933	72.18
17	A	3177	2886	86.29
18	A	1647	1497	4.05
19	A	1581	1437	19.21
20	A	1478	1343	0.95
21	A	1346	1223	8.75
22	A	1265	1149	27.65
23	A	1208	1098	54.94
24	A	1057	960	74.24
25	A	980	891	18.82
26	A	704	640	5.28
27	A	55i	50i	23.39

Unscaled Zero Point Vibrational Energy (zpe) 21883.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 19883.7 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/TZVP

A	B	C
0.26398	0.26142	0.14587

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

Geometric Data calculated at HF/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
C2	-0.271	0.708	-0.940
C3	0.271	-0.708	-0.940
O4	0.000	1.124	0.373
O5	0.000	-1.124	0.373
H6	0.888	0.029	1.821
H7	-0.888	-0.029	1.821
H8	-1.340	0.721	-1.135
H9	1.340	-0.721	-1.135
H10	-0.228	-1.372	-1.631
H11	0.228	1.372	-1.631

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2701	2.2701	1.3953	1.3953	1.0839	1.0839	2.7864	2.7864	3.1538	3.1538
C2	2.2701		1.5171	1.4041	2.2710	3.0701	2.9233	1.0862	2.1623	2.1928	1.0801
C3	2.2701	1.5171		2.2710	1.4041	2.9233	3.0701	2.1623	1.0862	1.0801	2.1928
O4	1.3953	1.4041	2.2710		2.2487	2.0204	2.0527	2.0572	2.7339	3.2096	2.0323
O5	1.3953	2.2710	1.4041	2.2487		2.0527	2.0204	2.7339	2.0572	2.0323	3.2096
H6	1.0839	3.0701	2.9233	2.0204	2.0527		1.7767	3.7650	3.0825	3.8886	3.7620
H7	1.0839	2.9233	3.0701	2.0527	2.0204	1.7767		3.0825	3.7650	3.7620	3.8886
H8	2.7864	1.0862	2.1623	2.0572	2.7339	3.7650	3.0825		3.0426	2.4216	1.7681
H9	2.7864	2.1623	1.0862	2.7339	2.0572	3.0825	3.7650	3.0426		1.7681	2.4216
H10	3.1538	2.1928	1.0801	3.2096	2.0323	3.8886	3.7620	2.4216	1.7681		2.7820
H11	3.1538	1.0801	2.1928	2.0323	3.2096	3.7620	3.8886	1.7681	2.4216	2.7820

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	108.373	C1	O5	C3	108.373
C2	C3	O5	101.984	C2	C3	H9	111.246
C2	C3	H10	114.141	C3	C2	O4	101.984
C3	C2	H8	111.246	C3	C2	H11	114.141
O4	C1	O5	107.379	O4	C1	H6	108.514
O4	C1	H7	111.165	O4	C2	H8	110.752
O4	C2	H11	109.092	O5	C1	H6	111.165
O5	C1	H7	108.514	O5	C3	H9	110.752
O5	C3	H10	109.092	H6	C1	H7	110.084
H8	C2	H11	109.413	H9	C3	H10	109.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.215
2	C	0.016
3	C	0.016
4	O	-0.348
5	O	-0.348
6	H	0.064
7	H	0.064
8	H	0.074
9	H	0.074
10	H	0.087
11	H	0.087

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	-1.378	1.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.174	-0.402	0.000
y	-0.402	-35.419	0.000
z	0.000	0.000	-25.642

Traceless
	x	y	z
x	1.356	-0.402	0.000
y	-0.402	-8.011	0.000
z	0.000	0.000	6.655

Polar
3z²-r²	13.310
x²-y²	6.244
xy	-0.402
xz	0.000
yz	0.000

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

	x	y	z
x	5.146	-0.081	0.000
y	-0.081	5.050	0.000
z	0.000	0.000	6.255

<r²> (average value of r²) Å²

<r²>	91.994
(<r²>)^1/2	9.591

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-266.886660
Energy at 298.15K	-266.895148
HF Energy	-266.886660
Nuclear repulsion energy	196.513464

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2977	43.15
2	A	3269	2971	55.44
3	A	3241	2945	51.97
4	A	3200	2907	55.90
5	A	3164	2875	67.90
6	A	3144	2857	109.31
7	A	1691	1537	4.01
8	A	1662	1510	1.71
9	A	1648	1497	3.46
10	A	1580	1436	22.26
11	A	1520	1381	4.44
12	A	1481	1346	1.29
13	A	1388	1261	8.86
14	A	1347	1224	8.79
15	A	1325	1203	30.27
16	A	1310	1190	144.03
17	A	1267	1151	26.83
18	A	1238	1125	128.93
19	A	1202	1093	54.74
20	A	1076	978	32.54
21	A	1053	956	57.05
22	A	1016	923	15.69
23	A	951	864	12.52
24	A	807	733	0.84
25	A	733	666	5.42
26	A	275	250	12.98
27	A	53	48	8.22

Unscaled Zero Point Vibrational Energy (zpe) 21958.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 19951.3 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/TZVP

A	B	C
0.26607	0.25925	0.14577

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.059	0.116
C2	-1.007	-0.686	-0.072
C3	-0.865	0.819	0.154
O4	0.321	-1.153	-0.023
O5	0.454	1.064	-0.252
H6	1.506	0.019	1.151
H7	2.027	-0.168	-0.539
H8	-1.428	-0.909	-1.045
H9	-0.994	1.079	1.202
H10	-1.536	1.416	-0.444
H11	-1.601	-1.172	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2798	2.2228	1.3955	1.3859	1.0887	1.0795	2.9756	2.6802	3.1383	3.0471
C2	2.2798		1.5287	1.4082	2.2868	2.8828	3.1137	1.0831	2.1767	2.1994	1.0823
C3	2.2228	1.5287		2.3074	1.4014	2.6935	3.1336	2.1777	1.0872	1.0794	2.1896
O4	1.3955	1.4082	2.3074		2.2325	2.0389	2.0372	2.0398	2.8646	3.1973	2.0503
O5	1.3859	2.2868	1.4014	2.2325		2.0416	2.0189	2.8395	2.0518	2.0296	3.1800
H6	1.0887	2.8828	2.6935	2.0389	2.0416		1.7787	3.7806	2.7154	3.7081	3.3597
H7	1.0795	3.1137	3.1336	2.0372	2.0189	1.7787		3.5699	3.7029	3.9005	3.9610
H8	2.9756	1.0831	2.1777	2.0398	2.8395	3.7806	3.5699		3.0315	2.4042	1.7642
H9	2.6802	2.1767	1.0872	2.8646	2.0518	2.7154	3.7029	3.0315		1.7660	2.3866
H10	3.1383	2.1994	1.0794	3.1973	2.0296	3.7081	3.9005	2.4042	1.7660		2.8269
H11	3.0471	1.0823	2.1896	2.0503	3.1800	3.3597	3.9610	1.7642	2.3866	2.8269

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	108.803	C1	O5	C3	105.778
C2	C3	O5	102.519	C2	C3	H9	111.519
C2	C3	H10	113.869	C3	C2	O4	103.489
C3	C2	H8	111.848	C3	C2	H11	112.870
O4	C1	O5	106.772	O4	C1	H6	109.701
O4	C1	H7	110.136	O4	C2	H8	109.230
O4	C2	H11	110.131	O5	C1	H6	110.613
O5	C1	H7	109.320	O5	C3	H9	110.439
O5	C3	H10	109.107	H6	C1	H7	110.239
H8	C2	H11	109.118	H9	C3	H10	109.198

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.195
2	C	0.024
3	C	0.009
4	O	-0.342
5	O	-0.340
6	H	0.049
7	H	0.082
8	H	0.076
9	H	0.077
10	H	0.099
11	H	0.071

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

	x	y	z	Total
	-1.387	0.344	0.771	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.675	-0.592	0.455
y	-0.592	-35.072	0.794
z	0.455	0.794	-29.521

Traceless
	x	y	z
x	6.622	-0.592	0.455
y	-0.592	-7.474	0.794
z	0.455	0.794	0.852

Polar
3z²-r²	1.704
x²-y²	9.397
xy	-0.592
xz	0.455
yz	0.794

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

	x	y	z
x	6.224	-0.048	0.055
y	-0.048	5.087	0.090
z	0.055	0.090	5.086

<r²> (average value of r²) Å²

<r²>	92.022
(<r²>)^1/2	9.593

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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