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	hartrees
Energy at 0K	-307.626384
Energy at 298.15K	-307.636628
Nuclear repulsion energy	257.321773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3050	51.33
2	A	3171	3048	19.06
3	A	3159	3036	23.11
4	A	3141	3019	38.56
5	A	3078	2958	59.17
6	A	3064	2945	15.58
7	A	3052	2934	71.34
8	A	3030	2912	79.70
9	A	1537	1478	1.01
10	A	1524	1465	5.36
11	A	1508	1449	8.91
12	A	1503	1445	8.08
13	A	1442	1386	44.78
14	A	1412	1357	20.37
15	A	1376	1322	0.67
16	A	1365	1312	0.41
17	A	1322	1271	6.75
18	A	1232	1185	14.94
19	A	1201	1154	1.41
20	A	1179	1134	29.32
21	A	1139	1095	10.51
22	A	1122	1079	90.10
23	A	1109	1066	49.14
24	A	1018	979	26.89
25	A	1000	961	27.29
26	A	942	906	36.62
27	A	878	843	0.79
28	A	825	793	28.53
29	A	794	764	32.18
30	A	676	650	1.08
31	A	655	629	3.60
32	A	479	461	9.23
33	A	324	312	9.41
34	A	212	204	1.60
35	A	198	191	3.52
36	A	55	53	12.67

Atom	x (Å)	y (Å)	z (Å)
C1	-2.101	0.013	-0.248
H2	-2.669	-0.901	-0.039
H3	-2.664	0.874	0.129
H4	-1.971	0.116	-1.330
C5	-0.746	-0.051	0.429
H6	-0.824	-0.160	1.523
O7	0.039	1.170	0.160
O8	0.040	-1.153	-0.115
C9	1.444	-0.751	0.037
H10	2.027	-1.318	-0.693
H11	1.795	-0.975	1.055
C12	1.404	0.771	-0.232
H13	1.547	1.005	-1.293
H14	2.124	1.332	0.374

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0962	1.0957	1.0945	1.5157	2.1899	2.4669	2.4408	3.6378	4.3596	4.2250	3.5865	3.9228	4.4695
H2	1.0962		1.7830	1.7855	2.1540	2.5286	3.4155	2.7216	4.1171	4.7597	4.5970	4.4078	4.7946	5.3040
H3	1.0957	1.7830		1.7836	2.1500	2.5290	2.7192	3.3875	4.4189	5.2422	4.9148	4.0854	4.4467	4.8158
H4	1.0945	1.7855	1.7836		2.1496	3.0870	2.7149	2.6700	3.7798	4.2949	4.5893	3.6097	3.6295	4.5990
C5	1.5157	2.1540	2.1500	2.1496		1.1024	1.4768	1.4584	2.3329	3.2484	2.7754	2.3952	3.0563	3.1864
H6	2.1899	2.5286	2.5290	3.0870	1.1024		2.0913	2.1013	2.7758	3.7920	2.7827	2.9853	3.8616	3.4982
O7	2.4669	3.4155	2.7192	2.7149	1.4768	2.0913		2.3394	2.3841	3.2968	2.9133	1.4755	2.1006	2.1022
O8	2.4408	2.7216	3.3875	2.6700	1.4584	2.1013	2.3394		1.4688	2.0761	2.1172	2.3616	2.8843	3.2798
C9	3.6378	4.1171	4.4189	3.7798	2.3329	2.7758	2.3841	1.4688		1.0919	1.0998	1.5465	2.2058	2.2172
H10	4.3596	4.7597	5.2422	4.2949	3.2484	3.7920	3.2968	2.0761	1.0919		1.7962	2.2277	2.4468	2.8579
H11	4.2250	4.5970	4.9148	4.5893	2.7754	2.7827	2.9133	2.1172	1.0998	1.7962		2.2036	3.0814	2.4274
C12	3.5865	4.4078	4.0854	3.6097	2.3952	2.9853	1.4755	2.3616	1.5465	2.2277	2.2036		1.0962	1.0950
H13	3.9228	4.7946	4.4467	3.6295	3.0563	3.8616	2.1006	2.8843	2.2058	2.4468	3.0814	1.0962		1.7937
H14	4.4695	5.3040	4.8158	4.5990	3.1864	3.4982	2.1022	3.2798	2.2172	2.8579	2.4274	1.0950	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.581	C1	C5	O7	111.043
C1	C5	O8	110.298	H2	C1	H3	108.867
H2	C1	H4	109.181	H2	C1	C5	110.080
H3	C1	H4	109.057	H3	C1	C5	109.796
H4	C1	C5	109.836	C5	O7	C12	108.447
C5	O8	C9	105.685	H6	C5	O7	107.467
H6	C5	O8	109.496	O7	C5	O8	105.689
O7	C12	C9	104.144	O7	C12	H13	108.637
O7	C12	H14	108.830	O8	C9	H10	107.423
O8	C9	H11	110.197	O8	C9	C12	103.081
C9	C12	H13	112.039	C9	C12	H14	113.034
H10	C9	H11	110.078	H10	C9	C12	114.094
H11	C9	C12	111.641	H13	C12	H14	109.887

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

using model chemistry: B3LYP/LANL2DZ

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	-0.621
2	H	0.206
3	H	0.208
4	H	0.221
5	C	0.131
6	H	0.188
7	O	-0.329
8	O	-0.316
9	C	-0.274
10	H	0.225
11	H	0.197
12	C	-0.246
13	H	0.205
14	H	0.205

	x	y	z	Total
	1.464	-0.263	0.403	1.541
CHELPG
AIM
ESP

	x	y	z
x	8.349	0.029	-0.256
y	0.029	6.241	-0.063
z	-0.256	-0.063	5.901

<r²>	154.798
(<r²>)^1/2	12.442

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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