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	hartrees
Energy at 0K	-594.776949
Energy at 298.15K	-594.788853
HF Energy	-594.776949
Nuclear repulsion energy	311.846452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3004	19.05
2	A	3137	2999	23.65
3	A	3121	2983	32.79
4	A	3116	2979	30.91
5	A	3105	2968	27.61
6	A	3085	2949	27.99
7	A	3068	2933	10.08
8	A	3065	2931	26.04
9	A	3050	2916	39.85
10	A	3047	2913	13.39
11	A	1517	1451	1.32
12	A	1507	1441	4.26
13	A	1498	1433	5.87
14	A	1495	1429	8.63
15	A	1492	1426	3.30
16	A	1419	1356	5.08
17	A	1398	1336	1.39
18	A	1370	1310	0.50
19	A	1339	1280	0.56
20	A	1310	1253	2.25
21	A	1296	1239	20.26
22	A	1249	1194	3.36
23	A	1214	1160	5.55
24	A	1171	1119	0.57
25	A	1119	1070	0.09
26	A	1087	1039	2.03
27	A	1051	1004	4.18
28	A	1045	999	0.75
29	A	988	945	1.91
30	A	967	924	2.18
31	A	913	873	0.84
32	A	878	839	1.89
33	A	857	820	1.75
34	A	704	673	1.80
35	A	648	619	2.79
36	A	536	513	0.59
37	A	466	446	0.06
38	A	418	400	0.45
39	A	293	280	0.80
40	A	257	246	0.13
41	A	247	236	0.17
42	A	93	89	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-2.264	0.126	0.217
H2	-2.193	0.004	1.298
H3	-2.836	1.031	0.004
H4	-2.819	-0.722	-0.183
S5	0.121	-1.288	-0.075
C6	1.660	-0.368	0.294
H7	2.496	-0.843	-0.216
H8	1.845	-0.401	1.366
C9	-0.879	0.226	-0.398
H10	-0.972	0.326	-1.480
C11	1.418	1.062	-0.179
H12	1.581	1.126	-1.256
H13	2.108	1.756	0.303
C14	-0.037	1.379	0.138
H15	-0.360	2.326	-0.299
H16	-0.173	1.450	1.220

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0901	1.0921	1.0896	2.7880	3.9563	4.8766	4.2990	1.5193	2.1430	3.8199	4.2376	4.6668	2.5571	2.9553	2.6706
H2	1.0901		1.7728	1.7649	2.9848	3.9996	4.9993	4.0586	2.1573	3.0521	4.0421	4.6932	4.7493	2.8081	3.3617	2.4850
H3	1.0921	1.7728		1.7635	3.7590	4.7183	5.6559	5.0812	2.1544	2.4855	4.2583	4.5945	5.0058	2.8240	2.8107	2.9574
H4	1.0896	1.7649	1.7635		2.9962	4.5188	5.3162	4.9251	2.1704	2.4888	4.5974	4.8917	5.5363	3.5014	3.9181	3.6998
S5	2.7880	2.9848	3.7590	2.9962		1.8305	2.4199	2.4154	1.8431	2.4031	2.6856	3.0585	3.6539	2.6801	3.6523	3.0426
C6	3.9563	3.9996	4.7183	4.5188	1.8305		1.0875	1.0889	2.6981	3.2492	1.5252	2.1543	2.1703	2.4411	3.4191	2.7433
H7	4.8766	4.9993	5.6559	5.3162	2.4199	1.0875		1.7673	3.5444	3.8712	2.1884	2.4072	2.6777	3.3877	4.2661	3.8001
H8	4.2990	4.0586	5.0812	4.9251	2.4154	1.0889	1.7673		3.3052	4.0700	2.1698	3.0461	2.4187	2.8668	3.8818	2.7419
C9	1.5193	2.1573	2.1544	2.1704	1.8431	2.6981	3.5444	3.3052		1.0908	2.4538	2.7562	3.4278	1.5248	2.1649	2.1480
H10	2.1430	3.0521	2.4855	2.4888	2.4031	3.2492	3.8712	4.0700	1.0908		2.8189	2.6845	3.8350	2.1451	2.4019	3.0322
C11	3.8199	4.0421	4.2583	4.5974	2.6856	1.5252	2.1884	2.1698	2.4538	2.8189		1.0916	1.0905	1.5225	2.1848	2.1540
H12	4.2376	4.6932	4.5945	4.8917	3.0585	2.1543	2.4072	3.0461	2.7562	2.6845	1.0916		1.7617	2.1506	2.4742	3.0519
H13	4.6668	4.7493	5.0058	5.5363	3.6539	2.1703	2.6777	2.4187	3.4278	3.8350	1.0905	1.7617		2.1839	2.6033	2.4776
C14	2.5571	2.8081	2.8240	3.5014	2.6801	2.4411	3.3877	2.8668	1.5248	2.1451	1.5225	2.1506	2.1839		1.0913	1.0933
H15	2.9553	3.3617	2.8107	3.9181	3.6523	3.4191	4.2661	3.8818	2.1649	2.4019	2.1848	2.4742	2.6033	1.0913		1.7637
H16	2.6706	2.4850	2.9574	3.6998	3.0426	2.7433	3.8001	2.7419	2.1480	3.0322	2.1540	3.0519	2.4776	1.0933	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.666	C1	C9	H10	109.284
C1	C9	C14	114.280	H2	C1	H3	108.661
H2	C1	H4	108.130	H2	C1	C9	110.453
H3	C1	H4	107.867	H3	C1	C9	110.099
H4	C1	C9	111.538	S5	C6	H7	109.404
S5	C6	H8	108.993	S5	C6	C11	105.962
S5	C9	H10	107.183	S5	C9	C14	105.064
C6	S5	C9	94.521	C6	C11	H12	109.718
C6	C11	H13	111.052	C6	C11	C14	106.443
H7	C6	H8	108.586	H7	C6	C11	112.706
H8	C6	C11	111.107	C9	C14	C11	107.265
C9	C14	H15	110.591	C9	C14	H16	109.148
H10	C9	C14	109.067	C11	C14	H15	112.362
C11	C14	H16	109.777	H12	C11	H13	107.679
H12	C11	C14	109.604	H13	C11	C14	112.338
H15	C14	H16	107.670

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.279
2	H	0.096
3	H	0.092
4	H	0.104
5	S	-0.137
6	C	-0.158
7	H	0.105
8	H	0.107
9	C	-0.074
10	H	0.116
11	C	-0.186
12	H	0.097
13	H	0.100
14	C	-0.178
15	H	0.101
16	H	0.095

	x	y	z	Total
	0.363	2.047	0.011	2.079
CHELPG
AIM
ESP

	x	y	z
x	12.659	-0.083	0.248
y	-0.083	11.456	-0.036
z	0.248	-0.036	9.085

<r²>	202.596
(<r²>)^1/2	14.234

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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