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	hartrees
Energy at 0K	-307.784358
Energy at 298.15K	-307.794732
Nuclear repulsion energy	262.737620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3018	17.99
2	A	3115	3013	12.86
3	A	3106	3003	28.75
4	A	3062	2961	33.17
5	A	3044	2943	9.16
6	A	3025	2926	70.20
7	A	2991	2893	50.13
8	A	2918	2821	90.58
9	A	1534	1483	0.47
10	A	1519	1469	3.11
11	A	1489	1440	2.51
12	A	1487	1438	6.23
13	A	1437	1390	65.66
14	A	1400	1354	0.84
15	A	1386	1340	8.52
16	A	1372	1326	0.18
17	A	1342	1297	0.76
18	A	1252	1210	14.85
19	A	1230	1190	1.82
20	A	1175	1136	47.96
21	A	1158	1119	53.94
22	A	1131	1094	81.38
23	A	1109	1072	46.95
24	A	1060	1025	24.49
25	A	1037	1003	66.77
26	A	946	915	8.72
27	A	873	844	24.18
28	A	866	838	35.92
29	A	846	818	10.03
30	A	706	682	0.72
31	A	695	672	3.25
32	A	508	491	3.60
33	A	331	320	6.60
34	A	216	209	0.18
35	A	191	184	5.75
36	A	44	43	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	-2.093	0.010	-0.176
H2	-2.635	-0.894	0.100
H3	-2.625	0.873	0.223
H4	-2.052	0.088	-1.262
C5	-0.696	-0.034	0.387
H6	-0.709	-0.123	1.486
O7	0.030	1.136	0.034
O8	0.034	-1.114	-0.153
C9	1.398	-0.764	0.031
H10	1.992	-1.289	-0.714
H11	1.735	-1.056	1.031
C12	1.399	0.767	-0.138
H13	1.718	1.078	-1.134
H14	2.023	1.265	0.607

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0894	1.0891	1.0889	1.5064	2.1666	2.4122	2.4054	3.5814	4.3205	4.1533	3.5729	4.0718	4.3738
H2	1.0894		1.7705	1.7767	2.1399	2.4943	3.3504	2.6893	4.0351	4.7148	4.4711	4.3684	4.9350	5.1588
H3	1.0891	1.7705		1.7746	2.1371	2.5009	2.6748	3.3399	4.3470	5.1835	4.8356	4.0412	4.5546	4.6804
H4	1.0889	1.7767	1.7746		2.1374	3.0649	2.6667	2.6494	3.7806	4.3069	4.5723	3.6919	3.8997	4.6350
C5	1.5064	2.1399	2.1371	2.1374		1.1026	1.4214	1.4112	2.2462	3.1648	2.7154	2.3034	3.0620	3.0217
H6	2.1666	2.4943	2.5009	3.0649	1.1026		2.0591	2.0544	2.6397	3.6737	2.6557	2.8057	3.7675	3.1881
O7	2.4122	3.3504	2.6748	2.6667	1.4214	2.0591		2.2575	2.3409	3.2075	2.9508	1.4277	2.0531	2.0779
O8	2.4054	2.6893	3.3399	2.6494	1.4112	2.0544	2.2575		1.4202	2.0449	2.0744	2.3242	2.9326	3.1932
C9	3.5814	4.0351	4.3470	3.7806	2.2462	2.6397	2.3409	1.4202		1.0876	1.0958	1.5403	2.2022	2.2002
H10	4.3205	4.7148	5.1835	4.3069	3.1648	3.6737	3.2075	2.0449	1.0876		1.7792	2.2160	2.4189	2.8754
H11	4.1533	4.4711	4.8356	4.5723	2.7154	2.6557	2.9508	2.0744	1.0958	1.7792		2.1917	3.0397	2.3769
C12	3.5729	4.3684	4.0412	3.6919	2.3034	2.8057	1.4277	2.3242	1.5403	2.2160	2.1917		1.0909	1.0923
H13	4.0718	4.9350	4.5546	3.8997	3.0620	3.7675	2.0531	2.9326	2.2022	2.4189	3.0397	1.0909		1.7775
H14	4.3738	5.1588	4.6804	4.6350	3.0217	3.1881	2.0779	3.1932	2.2002	2.8754	2.3769	1.0923	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.341	C1	C5	O7	110.923
C1	C5	O8	111.022	H2	C1	H3	108.726
H2	C1	H4	109.300	H2	C1	C5	110.009
H3	C1	H4	109.130	H3	C1	C5	109.808
H4	C1	C5	109.844	C5	O7	C12	107.890
C5	O8	C9	104.990	H6	C5	O7	108.673
H6	C5	O8	109.004	O7	C5	O8	105.687
O7	C12	C9	104.065	O7	C12	H13	108.464
O7	C12	H14	110.375	O8	C9	H10	108.525
O8	C9	H11	110.405	O8	C9	C12	103.374
C9	C12	H13	112.513	C9	C12	H14	112.272
H10	C9	H11	109.144	H10	C9	C12	113.852
H11	C9	C12	111.374	H13	C12	H14	109.006

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.298
2	H	0.150
3	H	0.147
4	H	0.146
5	C	0.482
6	H	0.115
7	O	-0.716
8	O	-0.676
9	C	-0.063
10	H	0.147
11	H	0.145
12	C	0.137
13	H	0.143
14	H	0.140

	x	y	z	Total
	1.054	-0.200	0.530	1.196
CHELPG
AIM
ESP

	x	y	z
x	9.928	0.021	-0.059
y	0.021	7.856	-0.084
z	-0.059	-0.084	7.550

<r²>	150.924
(<r²>)^1/2	12.285

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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