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	hartrees
Energy at 0K	-307.638080
Energy at 298.15K	-307.648495
Nuclear repulsion energy	263.191290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3043	16.32
2	A	3171	3039	11.56
3	A	3154	3022	28.60
4	A	3113	2983	30.77
5	A	3077	2949	8.83
6	A	3063	2936	73.42
7	A	3032	2906	51.99
8	A	2959	2836	92.35
9	A	1521	1458	1.25
10	A	1503	1440	4.81
11	A	1467	1406	15.30
12	A	1466	1405	3.12
13	A	1440	1380	65.22
14	A	1377	1319	1.44
15	A	1372	1315	8.61
16	A	1370	1313	0.15
17	A	1327	1272	0.19
18	A	1249	1197	18.32
19	A	1225	1174	2.06
20	A	1192	1142	110.48
21	A	1163	1115	24.91
22	A	1135	1088	65.66
23	A	1112	1065	45.60
24	A	1093	1047	21.51
25	A	1072	1028	45.77
26	A	971	930	11.01
27	A	886	849	47.10
28	A	875	838	2.24
29	A	859	823	5.25
30	A	710	680	0.91
31	A	699	670	3.40
32	A	511	490	3.80
33	A	329	315	6.15
34	A	211	202	0.43
35	A	192	184	5.35
36	A	50	48	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.089	0.011	-0.166
H2	-2.630	-0.898	0.121
H3	-2.617	0.879	0.243
H4	-2.058	0.088	-1.258
C5	-0.690	-0.033	0.380
H6	-0.691	-0.125	1.486
O7	0.029	1.134	0.021
O8	0.033	-1.110	-0.167
C9	1.390	-0.762	0.037
H10	2.000	-1.292	-0.702
H11	1.713	-1.056	1.050
C12	1.395	0.764	-0.131
H13	1.730	1.076	-1.128
H14	2.015	1.264	0.627

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0957	1.0954	1.0951	1.5033	2.1684	2.4054	2.4002	3.5703	4.3248	4.1317	3.5655	4.0800	4.3638
H2	1.0957		1.7817	1.7888	2.1402	2.4940	3.3484	2.6866	4.0232	4.7184	4.4436	4.3622	4.9461	5.1481
H3	1.0954	1.7817		1.7865	2.1371	2.5025	2.6680	3.3390	4.3355	5.1885	4.8106	4.0316	4.5623	4.6637
H4	1.0951	1.7888	1.7865		2.1380	3.0727	2.6621	2.6453	3.7804	4.3218	4.5664	3.6952	3.9167	4.6395
C5	1.5033	2.1402	2.1371	2.1380		1.1092	1.4174	1.4077	2.2304	3.1601	2.6952	2.2900	3.0594	3.0094
H6	2.1684	2.4940	2.5025	3.0727	1.1092		2.0616	2.0559	2.6146	3.6586	2.6142	2.7850	3.7599	3.1601
O7	2.4054	3.3484	2.6680	2.6621	1.4174	2.0616		2.2524	2.3345	3.2076	2.9476	1.4234	2.0531	2.0800
O8	2.4002	2.6866	3.3390	2.6453	1.4077	2.0559	2.2524		1.4161	2.0462	2.0750	2.3176	2.9301	3.1930
C9	3.5703	4.0232	4.3355	3.7804	2.2304	2.6146	2.3345	1.4161		1.0943	1.1023	1.5358	2.2036	2.2009
H10	4.3248	4.7184	5.1885	4.3218	3.1601	3.6586	3.2076	2.0462	1.0943		1.7905	2.2174	2.4212	2.8804
H11	4.1317	4.4436	4.8106	4.5664	2.6952	2.6142	2.9476	2.0750	1.1023	1.7905		2.1923	3.0481	2.3769
C12	3.5655	4.3622	4.0316	3.6952	2.2900	2.7850	1.4234	2.3176	1.5358	2.2174	2.1923		1.0976	1.0991
H13	4.0800	4.9461	4.5623	3.9167	3.0594	3.7599	2.0531	2.9301	2.2036	2.4212	3.0481	1.0976		1.7887
H14	4.3638	5.1481	4.6637	4.6395	3.0094	3.1601	2.0800	3.1930	2.2009	2.8804	2.3769	1.0991	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.302	C1	C5	O7	110.854
C1	C5	O8	111.041	H2	C1	H3	108.805
H2	C1	H4	109.470	H2	C1	C5	109.872
H3	C1	H4	109.289	H3	C1	C5	109.647
H4	C1	C5	109.739	C5	O7	C12	107.433
C5	O8	C9	104.349	H6	C5	O7	108.752
H6	C5	O8	108.961	O7	C5	O8	105.746
O7	C12	C9	104.097	O7	C12	H13	108.361
O7	C12	H14	110.436	O8	C9	H10	108.519
O8	C9	H11	110.338	O8	C9	C12	103.393
C9	C12	H13	112.539	C9	C12	H14	112.232
H10	C9	H11	109.193	H10	C9	C12	113.882
H11	C9	C12	111.342	H13	C12	H14	109.030

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.319
2	H	-0.052
3	H	-0.057
4	H	-0.058
5	C	1.174
6	H	-0.445
7	O	-0.710
8	O	-0.707
9	C	0.814
10	H	-0.321
11	H	-0.283
12	C	0.954
13	H	-0.338
14	H	-0.289

	x	y	z	Total
	1.013	-0.201	0.558	1.174
CHELPG
AIM
ESP

	x	y	z
x	9.918	0.025	-0.062
y	0.025	7.869	-0.091
z	-0.062	-0.091	7.586

<r²>	150.180
(<r²>)^1/2	12.255

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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