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	hartrees
Energy at 0K	-307.546528
Energy at 298.15K	-307.556759
HF Energy	-307.546528
Nuclear repulsion energy	259.792000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3045	22.84
2	A	3061	3036	18.94
3	A	3046	3021	33.92
4	A	2991	2967	44.10
5	A	2990	2966	29.19
6	A	2949	2926	70.51
7	A	2915	2892	64.01
8	A	2855	2832	108.08
9	A	1517	1505	1.60
10	A	1498	1486	1.10
11	A	1480	1468	1.08
12	A	1480	1468	3.28
13	A	1408	1397	56.87
14	A	1380	1369	11.50
15	A	1364	1353	14.04
16	A	1349	1338	9.74
17	A	1303	1292	1.65
18	A	1218	1208	13.57
19	A	1191	1181	0.69
20	A	1147	1137	17.31
21	A	1116	1106	22.31
22	A	1100	1091	115.42
23	A	1079	1070	56.06
24	A	1007	999	27.05
25	A	988	980	60.12
26	A	916	908	10.45
27	A	867	860	5.54
28	A	833	826	40.88
29	A	803	796	25.18
30	A	678	672	1.31
31	A	649	644	2.00
32	A	484	480	4.20
33	A	323	320	5.19
34	A	229	227	0.54
35	A	210	209	2.85
36	A	47	46	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.092	0.013	-0.231
H2	-2.653	-0.909	-0.015
H3	-2.655	0.871	0.168
H4	-1.989	0.127	-1.320
C5	-0.708	-0.046	0.412
H6	-0.799	-0.162	1.518
O7	0.041	1.149	0.141
O8	0.041	-1.132	-0.122
C9	1.411	-0.759	0.032
H10	2.014	-1.319	-0.698
H11	1.781	-0.991	1.053
C12	1.381	0.776	-0.213
H13	1.575	1.023	-1.273
H14	2.110	1.322	0.412

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.1012	1.1005	1.1005	1.5273	2.1816	2.4451	2.4229	3.5968	4.3416	4.2019	3.5559	3.9438	4.4476
H2	1.1012		1.7890	1.7940	2.1711	2.5191	3.3945	2.7053	4.0677	4.7347	4.5621	4.3769	4.8163	5.2774
H3	1.1005	1.7890		1.7922	2.1663	2.5167	2.7112	3.3708	4.3830	5.2292	4.8920	4.0557	4.4719	4.7930
H4	1.1005	1.7940	1.7922		2.1619	3.0913	2.7025	2.6719	3.7653	4.3013	4.5932	3.6067	3.6755	4.6078
C5	1.5273	2.1711	2.1663	2.1619		1.1157	1.4361	1.4232	2.2677	3.2031	2.7383	2.3302	3.0323	3.1322
H6	2.1816	2.5191	2.5167	3.0913	1.1157		2.0790	2.0828	2.7295	3.7634	2.7501	2.9379	3.8517	3.4484
O7	2.4451	3.3945	2.7112	2.7025	1.4361	2.0790		2.2963	2.3513	3.2688	2.9050	1.4353	2.0902	2.0935
O8	2.4229	2.7053	3.3708	2.6719	1.4232	2.0828	2.2963		1.4291	2.0640	2.1050	2.3335	2.8850	3.2542
C9	3.5968	4.0677	4.3830	3.7653	2.2677	2.7295	2.3513	1.4291		1.1001	1.1099	1.5543	2.2151	2.2274
H10	4.3416	4.7347	5.2292	4.3013	3.2031	3.7634	3.2688	2.0640	1.1001		1.7964	2.2410	2.4509	2.8658
H11	4.2019	4.5621	4.8920	4.5932	2.7383	2.7501	2.9050	2.1050	1.1099	1.7964		2.2099	3.0839	2.4227
C12	3.5559	4.3769	4.0557	3.6067	2.3302	2.9379	1.4353	2.3335	1.5543	2.2410	2.2099		1.1062	1.1042
H13	3.9438	4.8163	4.4719	3.6755	3.0323	3.8517	2.0902	2.8850	2.2151	2.4509	3.0839	1.1062		1.7930
H14	4.4476	5.2774	4.7930	4.6078	3.1322	3.4484	2.0935	3.2542	2.2274	2.8658	2.4227	1.1042	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.289	C1	C5	O7	111.160
C1	C5	O8	110.357	H2	C1	H3	108.687
H2	C1	H4	109.138	H2	C1	C5	110.323
H3	C1	H4	109.029	H3	C1	C5	109.987
H4	C1	C5	109.648	C5	O7	C12	108.485
C5	O8	C9	105.321	H6	C5	O7	108.466
H6	C5	O8	109.639	O7	C5	O8	106.847
O7	C12	C9	103.645	O7	C12	H13	109.986
O7	C12	H14	110.374	O8	C9	H10	108.691
O8	C9	H11	111.385	O8	C9	C12	102.842
C9	C12	H13	111.626	C9	C12	H14	112.728
H10	C9	H11	108.745	H10	C9	C12	114.097
H11	C9	C12	110.987	H13	C12	H14	108.421

All results from a given calculation for C₄H₈O₂ (1,3-Dioxolane, 2-methyl-)

using model chemistry: BLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.419
2	H	0.141
3	H	0.144
4	H	0.147
5	C	0.357
6	H	0.093
7	O	-0.462
8	O	-0.441
9	C	-0.050
10	H	0.139
11	H	0.121
12	C	-0.018
13	H	0.126
14	H	0.124

	x	y	z	Total
	0.979	-0.247	0.244	1.038
CHELPG
AIM
ESP

	x	y	z
x	8.902	0.050	-0.209
y	0.050	6.517	-0.115
z	-0.209	-0.115	6.581

<r²>	152.600
(<r²>)^1/2	12.353

All results from a given calculation for C4H8O2 (1,3-Dioxolane, 2-methyl-)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxolane, 2-methyl-)