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	hartrees
Energy at 0K	-305.904992
Energy at 298.15K	-305.915393
Nuclear repulsion energy	260.501816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3039	22.60
2	A	3179	3034	10.82
3	A	3178	3034	26.01
4	A	3171	3027	14.35
5	A	3097	2957	5.81
6	A	3091	2950	59.45
7	A	3079	2939	51.10
8	A	3071	2932	28.55
9	A	1568	1497	0.18
10	A	1562	1491	4.95
11	A	1555	1484	3.00
12	A	1550	1480	5.51
13	A	1462	1395	24.47
14	A	1428	1363	33.79
15	A	1394	1330	0.47
16	A	1387	1324	17.38
17	A	1317	1257	9.36
18	A	1257	1200	11.45
19	A	1223	1168	0.36
20	A	1167	1114	25.26
21	A	1159	1106	88.52
22	A	1132	1081	53.66
23	A	1118	1068	52.08
24	A	1047	999	15.38
25	A	1016	970	31.55
26	A	948	905	9.70
27	A	923	881	1.45
28	A	858	819	34.07
29	A	833	795	6.85
30	A	701	669	2.78
31	A	629	600	5.11
32	A	458	437	16.27
33	A	349	333	2.55
34	A	246	234	1.15
35	A	229	218	0.42
36	A	40	38	12.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.958	0.007	0.405
H2	2.520	-0.930	0.368
H3	2.604	0.832	0.097
H4	1.619	0.175	1.429
C5	0.754	-0.078	-0.504
H6	1.024	-0.205	-1.556
O7	-0.057	1.133	-0.421
O8	-0.074	-1.187	-0.043
C9	-1.444	-0.680	0.035
H10	-1.964	-1.248	0.807
H11	-1.959	-0.774	-0.927
C12	-1.225	0.790	0.389
H13	-1.018	0.903	1.459
H14	-2.042	1.445	0.086

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0925	1.0922	1.0923	1.5108	2.1823	2.4517	2.3993	3.4905	4.1376	4.2107	3.2784	3.2820	4.2629
H2	1.0925		1.7845	1.7772	2.1452	2.5421	3.3934	2.6390	3.9854	4.5164	4.6650	4.1210	4.1308	5.1505
H3	1.0922	1.7845		1.7828	2.1472	2.5106	2.7271	3.3569	4.3216	5.0690	4.9446	3.8404	3.8700	4.6862
H4	1.0923	1.7772	1.7828		2.1325	3.0675	2.6740	2.6244	3.4719	3.9046	4.3879	3.0902	2.7355	4.1010
C5	1.5108	2.1452	2.1472	2.1325		1.0938	1.4598	1.4588	2.3420	3.2363	2.8330	2.3383	2.8201	3.2381
H6	2.1823	2.5421	2.5106	3.0675	1.0938		2.0608	2.1119	2.9749	3.9496	3.1016	3.1356	3.8061	3.8498
O7	2.4517	3.3934	2.7271	2.6740	1.4598	2.0608		2.3505	2.3284	3.2885	2.7408	1.4626	2.1239	2.0728
O8	2.3993	2.6390	3.3569	2.6244	1.4588	2.1119	2.3505		1.4622	2.0727	2.1224	2.3277	2.7406	3.2883
C9	3.4905	3.9854	4.3216	3.4719	2.3420	2.9749	2.3284	1.4622		1.0897	1.0956	1.5281	2.1712	2.2083
H10	4.1376	4.5164	5.0690	3.9046	3.2363	3.9496	3.2885	2.0727	1.0897		1.7974	2.2076	2.4382	2.7882
H11	4.2107	4.6650	4.9446	4.3879	2.8330	3.1016	2.7408	2.1224	1.0956	1.7974		2.1717	3.0642	2.4404
C12	3.2784	4.1210	3.8404	3.0902	2.3383	3.1356	1.4626	2.3277	1.5281	2.2076	2.1717		1.0956	1.0897
H13	3.2820	4.1308	3.8700	2.7355	2.8201	3.8061	2.1239	2.7406	2.1712	2.4382	3.0642	1.0956		1.7961
H14	4.2629	5.1505	4.6862	4.1010	3.2381	3.8498	2.0728	3.2883	2.2083	2.7882	2.4404	1.0897	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.846	C1	C5	O7	111.233
C1	C5	O8	107.782	H2	C1	H3	109.535
H2	C1	H4	108.867	H2	C1	C5	109.940
H3	C1	H4	109.401	H3	C1	C5	110.117
H4	C1	C5	108.958	C5	O7	C12	106.289
C5	O8	C9	106.599	H6	C5	O7	106.729
H6	C5	O8	110.845	O7	C5	O8	107.291
O7	C12	C9	102.236	O7	C12	H13	111.443
O7	C12	H14	107.719	O8	C9	H10	107.732
O8	C9	H11	111.348	O8	C9	C12	102.211
C9	C12	H13	110.608	C9	C12	H14	113.985
H10	C9	H11	110.668	H10	C9	C12	113.924
H11	C9	C12	110.646	H13	C12	H14	110.556

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

using model chemistry: mPW1PW91/3-21G

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	-0.631
2	H	0.227
3	H	0.224
4	H	0.229
5	C	0.228
6	H	0.228
7	O	-0.494
8	O	-0.497
9	C	-0.212
10	H	0.235
11	H	0.224
12	C	-0.218
13	H	0.222
14	H	0.236

	x	y	z	Total
	-1.097	0.071	0.567	1.237
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	147.944
(<r²>)^1/2	12.163

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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