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	hartrees
Energy at 0K	-59.175747
Energy at 298.15K	-59.185911
Nuclear repulsion energy	143.926584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3069	37.87
2	A	3197	3061	28.71
3	A	3187	3052	52.79
4	A	3156	3022	29.14
5	A	3096	2964	18.72
6	A	3095	2963	87.58
7	A	3070	2939	59.56
8	A	3016	2888	109.29
9	A	1527	1462	2.49
10	A	1512	1448	4.41
11	A	1493	1430	8.04
12	A	1487	1423	8.16
13	A	1440	1378	65.16
14	A	1399	1339	7.11
15	A	1372	1314	1.94
16	A	1357	1299	0.73
17	A	1324	1268	5.89
18	A	1226	1174	11.88
19	A	1203	1152	1.99
20	A	1186	1135	26.64
21	A	1147	1099	20.73
22	A	1119	1072	89.09
23	A	1105	1058	38.19
24	A	1045	1000	22.26
25	A	1030	986	42.69
26	A	957	916	20.13
27	A	858	821	1.11
28	A	844	808	29.70
29	A	829	794	27.48
30	A	688	659	2.17
31	A	662	634	4.85
32	A	486	465	8.05
33	A	308	295	9.74
34	A	198	190	0.30
35	A	175	167	11.78
36	A	28	27	6.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.131	0.008	-0.165
H2	-2.676	-0.902	0.125
H3	-2.665	0.887	0.226
H4	-2.086	0.072	-1.261
C5	-0.719	-0.029	0.397
H6	-0.697	-0.101	1.504
O7	0.025	1.165	-0.005
O8	0.028	-1.142	-0.163
C9	1.430	-0.778	0.030
H10	2.017	-1.297	-0.737
H11	1.770	-1.092	1.032
C12	1.436	0.778	-0.116
H13	1.796	1.112	-1.099
H14	2.024	1.268	0.677

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.1003	1.1001	1.0991	1.5208	2.2034	2.4522	2.4470	3.6525	4.3865	4.2268	3.6496	4.1850	4.4230
H2	1.1003		1.7924	1.7944	2.1609	2.5418	3.4040	2.7304	4.1095	4.7883	4.5420	4.4488	5.0555	5.2066
H3	1.1001	1.7924		1.7925	2.1580	2.5461	2.7145	3.3948	4.4254	5.2557	4.9234	4.1168	4.6592	4.7264
H4	1.0991	1.7944	1.7925		2.1515	3.0995	2.6889	2.6739	3.8408	4.3570	4.6352	3.7703	4.0223	4.6990
C5	1.5208	2.1609	2.1580	2.1515		1.1101	1.4623	1.4530	2.3053	3.2216	2.7800	2.3569	3.1403	3.0466
H6	2.2034	2.5418	2.5461	3.0995	1.1101		2.0978	2.0955	2.6758	3.7180	2.7006	2.8190	3.8031	3.1566
O7	2.4522	3.4040	2.7145	2.6889	1.4623	2.0978		2.3122	2.3979	3.2500	3.0352	1.4669	2.0820	2.1145
O8	2.4470	2.7304	3.3948	2.6739	1.4530	2.0955	2.3122		1.4611	2.0759	2.1132	2.3813	3.0138	3.2399
C9	3.6525	4.1095	4.4254	3.8408	2.3053	2.6758	2.3979	1.4611		1.0960	1.1044	1.5630	2.2319	2.2267
H10	4.3865	4.7883	5.2557	4.3570	3.2216	3.7180	3.2500	2.0759	1.0960		1.7984	2.2425	2.4461	2.9285
H11	4.2268	4.5420	4.9234	4.6352	2.7800	2.7006	3.0352	2.1132	1.1044	1.7984		2.2195	3.0661	2.3998
C12	3.6496	4.4488	4.1168	3.7703	2.3569	2.8190	1.4669	2.3813	1.5630	2.2425	2.2195		1.0991	1.1018
H13	4.1850	5.0555	4.6592	4.0223	3.1403	3.8031	2.0820	3.0138	2.2319	2.4461	3.0661	1.0991		1.7968
H14	4.4230	5.2066	4.7264	4.6990	3.0466	3.1566	2.1145	3.2399	2.2267	2.9285	2.3998	1.1018	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.830	C1	C5	O7	110.561
C1	C5	O8	110.720	H2	C1	H3	109.088
H2	C1	H4	109.345	H2	C1	C5	110.030
H3	C1	H4	109.186	H3	C1	C5	109.813
H4	C1	C5	109.362	C5	O7	C12	107.147
C5	O8	C9	104.569	H6	C5	O7	108.498
H6	C5	O8	108.950	O7	C5	O8	104.954
O7	C12	C9	104.591	O7	C12	H13	107.602
O7	C12	H14	109.999	O8	C9	H10	107.689
O8	C9	H11	110.142	O8	C9	C12	103.842
C9	C12	H13	112.781	C9	C12	H14	112.197
H10	C9	H11	109.632	H10	C9	C12	113.834
H11	C9	C12	111.468	H13	C12	H14	109.458

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

using model chemistry: B1B95/CEP-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	-0.252
2	H	0.143
3	H	0.146
4	H	0.156
5	C	-0.223
6	H	0.172
7	O	-0.239
8	O	-0.238
9	C	-0.167
10	H	0.214
11	H	0.138
12	C	-0.185
13	H	0.177
14	H	0.156

	x	y	z	Total
	1.515	-0.212	0.980	1.816
CHELPG
AIM
ESP

	x	y	z
x	8.162	0.004	-0.131
y	0.004	6.171	-0.067
z	-0.131	-0.067	5.646

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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