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	hartrees
Energy at 0K	-305.859645
Energy at 298.15K	-305.869747
Nuclear repulsion energy	256.178416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3057	23.99
2	A	3061	3044	16.59
3	A	3056	3040	29.52
4	A	3042	3025	31.23
5	A	2996	2980	9.37
6	A	2954	2938	86.05
7	A	2945	2928	28.10
8	A	2936	2920	77.34
9	A	1528	1520	0.52
10	A	1522	1514	4.13
11	A	1516	1507	0.12
12	A	1514	1505	3.86
13	A	1419	1411	11.62
14	A	1376	1369	34.02
15	A	1343	1336	2.79
16	A	1336	1329	24.45
17	A	1261	1254	8.87
18	A	1204	1197	7.44
19	A	1167	1160	0.14
20	A	1122	1116	14.15
21	A	1098	1092	7.76
22	A	1075	1069	23.64
23	A	1049	1043	122.38
24	A	970	964	12.07
25	A	938	932	44.31
26	A	889	885	16.81
27	A	855	851	5.63
28	A	793	788	16.78
29	A	762	758	25.66
30	A	654	651	3.94
31	A	605	602	3.15
32	A	439	436	11.34
33	A	322	320	2.78
34	A	233	232	1.01
35	A	214	213	0.48
36	A	32	31	9.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.025	0.008	0.365
H2	2.596	-0.929	0.276
H3	2.651	0.851	0.036
H4	1.734	0.154	1.415
C5	0.760	-0.068	-0.492
H6	0.981	-0.183	-1.568
O7	-0.054	1.177	-0.354
O8	-0.056	-1.198	0.011
C9	-1.463	-0.709	-0.009
H10	-2.020	-1.298	0.732
H11	-1.918	-0.811	-1.011
C12	-1.297	0.781	0.369
H13	-1.184	0.894	1.462
H14	-2.110	1.422	0.000

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.1011	1.1004	1.0997	1.5293	2.2054	2.4909	2.4306	3.5798	4.2659	4.2550	3.4101	3.5049	4.3853
H2	1.1011		1.7970	1.7933	2.1684	2.5626	3.4432	2.6787	4.0749	4.6533	4.6953	4.2531	4.3614	5.2683
H3	1.1004	1.7970		1.7968	2.1677	2.5364	2.7523	3.3949	4.3996	5.1881	4.9728	3.9618	4.0915	4.7953
H4	1.0997	1.7933	1.7968		2.1525	3.0956	2.7152	2.6460	3.6040	4.0820	4.4888	3.2666	3.0103	4.2878
C5	1.5293	2.1684	2.1677	2.1525		1.1052	1.4938	1.4817	2.3630	3.2767	2.8268	2.3856	2.9192	3.2713
H6	2.2054	2.5626	2.5364	3.0956	1.1052		2.0963	2.1450	2.9462	3.9420	3.0176	3.1415	3.8769	3.8200
O7	2.4909	3.4432	2.7523	2.7152	1.4938	2.0963		2.4030	2.3787	3.3417	2.8024	1.4906	2.1575	2.1008
O8	2.4306	2.6787	3.3949	2.6460	1.4817	2.1450	2.4030		1.4900	2.0946	2.1594	2.3638	2.7849	3.3300
C9	3.5798	4.0749	4.3996	3.6040	2.3630	2.9462	2.3787	1.4900		1.0983	1.1056	1.5464	2.1932	2.2271
H10	4.2659	4.6533	5.1881	4.0820	3.2767	3.9420	3.3417	2.0946	1.0983		1.8131	2.2316	2.4569	2.8182
H11	4.2550	4.6953	4.9728	4.4888	2.8268	3.0176	2.8024	2.1594	1.1056	1.8131		2.1967	3.0922	2.4588
C12	3.4101	4.2531	3.9618	3.2666	2.3856	3.1415	1.4906	2.3638	1.5464	2.2316	2.1967		1.1049	1.0992
H13	3.5049	4.3614	4.0915	3.0103	2.9192	3.8769	2.1575	2.7849	2.1932	2.4569	3.0922	1.1049		1.8093
H14	4.3853	5.2683	4.7953	4.2878	3.2713	3.8200	2.1008	3.3300	2.2271	2.8182	2.4588	1.0992	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.678	C1	C5	O7	110.959
C1	C5	O8	107.640	H2	C1	H3	109.416
H2	C1	H4	109.136	H2	C1	C5	109.975
H3	C1	H4	109.510	H3	C1	C5	109.963
H4	C1	C5	108.822	C5	O7	C12	106.143
C5	O8	C9	105.344	H6	C5	O7	106.570
H6	C5	O8	111.192	O7	C5	O8	107.721
O7	C12	C9	103.101	O7	C12	H13	111.595
O7	C12	H14	107.464	O8	C9	H10	107.076
O8	C9	H11	111.749	O8	C9	C12	102.231
C9	C12	H13	110.519	C9	C12	H14	113.592
H10	C9	H11	110.703	H10	C9	C12	114.008
H11	C9	C12	110.753	H13	C12	H14	110.348

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

using model chemistry: BLYP/3-21G

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	-0.526
2	H	0.186
3	H	0.186
4	H	0.193
5	C	0.219
6	H	0.180
7	O	-0.431
8	O	-0.430
9	C	-0.167
10	H	0.194
11	H	0.182
12	C	-0.158
13	H	0.181
14	H	0.190

	x	y	z	Total
	-1.048	-0.078	0.287	1.089
CHELPG
AIM
ESP

<r²>	153.266
(<r²>)^1/2	12.380

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

using model chemistry: BLYP/3-21G

States and conformations

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