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	hartrees
Energy at 0K	-594.750126
Energy at 298.15K	-594.762022
HF Energy	-594.750126
Nuclear repulsion energy	311.060729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3006	20.72
2	A	3135	2999	26.48
3	A	3119	2983	37.67
4	A	3114	2979	30.44
5	A	3104	2969	26.50
6	A	3083	2949	30.14
7	A	3068	2935	11.05
8	A	3062	2928	26.47
9	A	3047	2914	41.38
10	A	3043	2911	13.75
11	A	1514	1448	1.58
12	A	1505	1439	5.52
13	A	1495	1430	9.14
14	A	1493	1428	5.04
15	A	1489	1424	4.26
16	A	1418	1357	5.73
17	A	1395	1335	1.11
18	A	1368	1309	0.58
19	A	1332	1274	0.62
20	A	1315	1258	3.95
21	A	1299	1242	27.14
22	A	1250	1196	4.36
23	A	1215	1162	6.20
24	A	1171	1120	0.81
25	A	1121	1072	0.31
26	A	1091	1044	3.61
27	A	1050	1004	4.96
28	A	1047	1001	0.71
29	A	986	943	2.18
30	A	966	924	2.32
31	A	913	873	0.87
32	A	877	839	2.95
33	A	858	821	1.99
34	A	701	671	2.29
35	A	645	617	3.57
36	A	535	512	0.80
37	A	467	447	0.05
38	A	419	401	0.65
39	A	294	281	0.83
40	A	261	250	0.11
41	A	248	237	0.24
42	A	91	87	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.269	0.127	0.217
H2	-2.200	0.009	1.301
H3	-2.841	1.035	-0.000
H4	-2.826	-0.723	-0.183
S5	0.122	-1.293	-0.074
C6	1.664	-0.368	0.293
H7	2.501	-0.840	-0.220
H8	1.850	-0.400	1.369
C9	-0.880	0.226	-0.399
H10	-0.972	0.325	-1.484
C11	1.420	1.066	-0.179
H12	1.583	1.131	-1.259
H13	2.111	1.762	0.304
C14	-0.038	1.383	0.138
H15	-0.362	2.332	-0.300
H16	-0.174	1.453	1.224

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0929	1.0948	1.0923	2.7959	3.9643	4.8866	4.3094	1.5225	2.1485	3.8275	4.2457	4.6763	2.5616	2.9606	2.6760
H2	1.0929		1.7769	1.7692	2.9964	4.0110	5.0138	4.0717	2.1635	3.0608	4.0520	4.7044	4.7602	2.8139	3.3676	2.4898
H3	1.0948	1.7769		1.7672	3.7688	4.7272	5.6660	5.0932	2.1585	2.4903	4.2656	4.6011	5.0150	2.8283	2.8142	2.9643
H4	1.0923	1.7692	1.7672		3.0048	4.5292	5.3288	4.9379	2.1760	2.4964	4.6083	4.9031	5.5492	3.5092	3.9267	3.7080
S5	2.7959	2.9964	3.7688	3.0048		1.8354	2.4262	2.4220	1.8484	2.4087	2.6948	3.0686	3.6653	2.6892	3.6639	3.0518
C6	3.9643	4.0110	4.7272	4.5292	1.8354		1.0902	1.0917	2.7022	3.2532	1.5287	2.1593	2.1761	2.4462	3.4266	2.7492
H7	4.8866	5.0138	5.6660	5.3288	2.4262	1.0902		1.7725	3.5497	3.8747	2.1916	2.4101	2.6832	3.3938	4.2738	3.8081
H8	4.3094	4.0717	5.0932	4.9379	2.4220	1.0917	1.7725		3.3120	4.0774	2.1741	3.0527	2.4235	2.8735	3.8908	2.7482
C9	1.5225	2.1635	2.1585	2.1760	1.8484	2.7022	3.5497	3.3120		1.0936	2.4590	2.7618	3.4355	1.5287	2.1710	2.1535
H10	2.1485	3.0608	2.4903	2.4964	2.4087	3.2532	3.8747	4.0774	1.0936		2.8239	2.6883	3.8429	2.1502	2.4086	3.0399
C11	3.8275	4.0520	4.2656	4.6083	2.6948	1.5287	2.1916	2.1741	2.4590	2.8239		1.0945	1.0933	1.5257	2.1895	2.1586
H12	4.2457	4.7044	4.6011	4.9031	3.0686	2.1593	2.4101	3.0527	2.7618	2.6883	1.0945		1.7667	2.1550	2.4790	3.0588
H13	4.6763	4.7602	5.0150	5.5492	3.6653	2.1761	2.6832	2.4235	3.4355	3.8429	1.0933	1.7667		2.1887	2.6090	2.4827
C14	2.5616	2.8139	2.8283	3.5092	2.6892	2.4462	3.3938	2.8735	1.5287	2.1502	1.5257	2.1550	2.1887		1.0941	1.0962
H15	2.9606	3.3676	2.8142	3.9267	3.6639	3.4266	4.2738	3.8908	2.1710	2.4086	2.1895	2.4790	2.6090	1.0941		1.7687
H16	2.6760	2.4898	2.9643	3.7080	3.0518	2.7492	3.8081	2.7482	2.1535	3.0399	2.1586	3.0588	2.4827	1.0962	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.717	C1	C9	H10	109.330
C1	C9	C14	114.184	H2	C1	H3	108.628
H2	C1	H4	108.120	H2	C1	C9	110.553
H3	C1	H4	107.802	H3	C1	C9	110.046
H4	C1	C9	111.593	S5	C6	H7	109.399
S5	C6	H8	109.016	S5	C6	C11	106.103
S5	C9	H10	107.109	S5	C9	C14	105.168
C6	S5	C9	94.369	C6	C11	H12	109.699
C6	C11	H13	111.100	C6	C11	C14	106.428
H7	C6	H8	108.661	H7	C6	C11	112.545
H8	C6	C11	111.038	C9	C14	C11	107.233
C9	C14	H15	110.645	C9	C14	H16	109.143
H10	C9	C14	109.033	C11	C14	H15	112.341
C11	C14	H16	109.742	H12	C11	H13	107.715
H12	C11	C14	109.561	H13	C11	C14	112.328
H15	C14	H16	107.709

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: wB97X-D/6-311G**

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	-0.275
2	H	0.130
3	H	0.115
4	H	0.132
5	S	0.068
6	C	-0.364
7	H	0.161
8	H	0.159
9	C	-0.357
10	H	0.166
11	C	-0.256
12	H	0.135
13	H	0.134
14	C	-0.212
15	H	0.134
16	H	0.131

	x	y	z	Total
	0.365	2.145	0.031	2.176
CHELPG
AIM
ESP

	x	y	z
x	12.094	-0.099	0.282
y	-0.099	11.158	-0.006
z	0.282	-0.006	8.567

<r²>	203.639
(<r²>)^1/2	14.270

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)