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	hartrees
Energy at 0K	-307.555199
Energy at 298.15K	-307.565629
Nuclear repulsion energy	263.281025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3034	17.36
2	A	3165	3028	14.67
3	A	3145	3009	31.28
4	A	3095	2961	51.47
5	A	3080	2946	8.33
6	A	3052	2920	63.05
7	A	3018	2887	58.81
8	A	2955	2827	101.34
9	A	1557	1490	0.42
10	A	1537	1470	2.66
11	A	1512	1446	1.64
12	A	1511	1446	5.71
13	A	1461	1397	79.75
14	A	1414	1353	3.76
15	A	1410	1349	12.64
16	A	1394	1334	5.05
17	A	1350	1291	0.98
18	A	1266	1211	22.16
19	A	1238	1184	0.79
20	A	1195	1143	109.52
21	A	1174	1123	54.19
22	A	1152	1102	56.50
23	A	1129	1080	51.75
24	A	1094	1046	17.76
25	A	1070	1024	42.30
26	A	964	923	8.15
27	A	899	860	7.97
28	A	896	857	40.89
29	A	859	822	8.30
30	A	708	678	1.33
31	A	681	652	2.87
32	A	505	483	4.55
33	A	332	318	5.67
34	A	234	224	0.32
35	A	210	201	4.01
36	A	49	47	4.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.076	0.013	-0.199
H2	-2.630	-0.900	0.040
H3	-2.620	0.872	0.204
H4	-2.001	0.115	-1.285
C5	-0.692	-0.046	0.398
H6	-0.735	-0.161	1.498
O7	0.035	1.138	0.097
O8	0.038	-1.114	-0.155
C9	1.391	-0.753	0.046
H10	2.009	-1.309	-0.664
H11	1.713	-0.997	1.071
C12	1.377	0.764	-0.185
H13	1.612	1.023	-1.225
H14	2.069	1.299	0.477

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0942	1.0938	1.0935	1.5082	2.1697	2.4099	2.3959	3.5593	4.3187	4.1214	3.5332	3.9596	4.3918
H2	1.0942		1.7792	1.7842	2.1475	2.5018	3.3548	2.6834	4.0238	4.7099	4.4640	4.3439	4.8267	5.2058
H3	1.0938	1.7792		1.7818	2.1435	2.5082	2.6699	3.3371	4.3306	5.1900	4.7971	4.0167	4.4697	4.7158
H4	1.0935	1.7842	1.7818		2.1382	3.0700	2.6644	2.6352	3.7460	4.3006	4.5364	3.6107	3.7261	4.5899
C5	1.5082	2.1475	2.1435	2.1382		1.1069	1.4212	1.4074	2.2284	3.1656	2.6722	2.2968	3.0149	3.0718
H6	2.1697	2.5018	2.5082	3.0700	1.1069		2.0603	2.0591	2.6424	3.6774	2.6217	2.8548	3.7859	3.3223
O7	2.4099	3.3548	2.6699	2.6644	1.4212	2.0603		2.2660	2.3278	3.2347	2.8848	1.4212	2.0615	2.0755
O8	2.3959	2.6834	3.3371	2.6352	1.4074	2.0591	2.2660		1.4151	2.0450	2.0790	2.3064	2.8623	3.2163
C9	3.5593	4.0238	4.3306	3.7460	2.2284	2.6424	2.3278	1.4151		1.0928	1.1018	1.5345	2.1956	2.2031
H10	4.3187	4.7099	5.1900	4.3006	3.1656	3.6774	3.2347	2.0450	1.0928		1.7874	2.2194	2.4317	2.8466
H11	4.1214	4.4640	4.7971	4.5364	2.6722	2.6217	2.8848	2.0790	1.1018	1.7874		2.1890	3.0604	2.3977
C12	3.5332	4.3439	4.0167	3.6107	2.2968	2.8548	1.4212	2.3064	1.5345	2.2194	2.1890		1.0976	1.0970
H13	3.9596	4.8267	4.4697	3.7261	3.0149	3.7859	2.0615	2.8623	2.1956	2.4317	3.0604	1.0976		1.7836
H14	4.3918	5.2058	4.7158	4.5899	3.0718	3.3223	2.0755	3.2163	2.2031	2.8466	2.3977	1.0970	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.207	C1	C5	O7	110.667
C1	C5	O8	110.469	H2	C1	H3	108.818
H2	C1	H4	109.284	H2	C1	C5	110.201
H3	C1	H4	109.098	H3	C1	C5	109.909
H4	C1	C5	109.507	C5	O7	C12	107.810
C5	O8	C9	104.275	H6	C5	O7	108.525
H6	C5	O8	109.375	O7	C5	O8	106.462
O7	C12	C9	103.848	O7	C12	H13	109.187
O7	C12	H14	110.354	O8	C9	H10	108.581
O8	C9	H11	110.775	O8	C9	C12	102.800
C9	C12	H13	111.993	C9	C12	H14	112.630
H10	C9	H11	109.070	H10	C9	C12	114.239
H11	C9	C12	111.211	H13	C12	H14	108.723

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.529	0.025
2	H	0.180	0.077
3	H	0.183	-0.011
4	H	0.186	-0.002
5	C	0.345	0.055
6	H	0.134	0.138
7	O	-0.499	-0.067
8	O	-0.476	-0.217
9	C	-0.122	0.187
10	H	0.184	0.146
11	H	0.160	-0.354
12	C	-0.075	0.121
13	H	0.167	0.088
14	H	0.163	-0.185

	x	y	z	Total
	1.071	-0.244	0.355	1.154
CHELPG
AIM
ESP	1.334	0.526	2.020	2.477

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	167.214
(<r²>)^1/2	12.931

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

using model chemistry: B3PW91/6-31G*

States and conformations

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