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	hartrees
Energy at 0K	-594.689868
Energy at 298.15K	-594.701754
Nuclear repulsion energy	314.173247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3021	19.06
2	A	3139	3018	15.70
3	A	3138	3016	26.93
4	A	3131	3010	9.95
5	A	3111	2990	21.30
6	A	3079	2960	10.18
7	A	3075	2956	63.16
8	A	3063	2944	27.95
9	A	3054	2935	25.71
10	A	3052	2934	4.58
11	A	1488	1431	3.20
12	A	1473	1416	2.06
13	A	1459	1403	4.31
14	A	1451	1394	4.71
15	A	1441	1385	4.16
16	A	1388	1334	10.16
17	A	1350	1298	3.38
18	A	1330	1278	0.55
19	A	1305	1254	2.34
20	A	1279	1229	4.37
21	A	1239	1191	8.08
22	A	1218	1171	8.96
23	A	1176	1131	1.12
24	A	1122	1079	0.08
25	A	1070	1028	0.37
26	A	1056	1015	0.91
27	A	1034	994	0.64
28	A	1001	963	1.92
29	A	960	923	0.38
30	A	938	902	0.28
31	A	894	859	2.90
32	A	854	821	0.62
33	A	817	785	1.57
34	A	724	696	4.75
35	A	698	671	2.35
36	A	608	584	1.29
37	A	494	475	0.10
38	A	369	355	0.18
39	A	344	330	0.07
40	A	254	244	0.16
41	A	195	188	0.21
42	A	121	117	2.15

Atom	x (Å)	y (Å)	z (Å)
S1	-1.449	-0.446	-0.267
C2	1.843	-0.322	-0.835
H3	1.135	-0.271	-1.676
H4	2.605	0.456	-0.978
H5	2.345	-1.298	-0.887
C6	-0.026	-1.144	0.658
H7	0.212	-2.134	0.245
H8	-0.304	-1.267	1.714
C9	1.122	-0.150	0.496
H10	1.843	-0.296	1.317
C11	-0.733	1.243	-0.314
H12	-1.497	1.969	-0.007
H13	-0.434	1.478	-1.345
C14	0.461	1.222	0.630
H15	0.112	1.357	1.665
H16	1.161	2.041	0.406

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3422	2.9483	4.2136	3.9380	1.8350	2.4225	2.4302	2.6979	3.6559	1.8349	2.4287	2.4273	2.6898	3.0690	3.6673
C2	3.3422		1.1000	1.0995	1.0991	2.5285	2.6656	3.4632	1.5235	2.1517	3.0592	4.1339	2.9468	2.5378	3.4735	2.7552
H3	2.9483	1.1000		1.7824	1.7725	2.7487	2.8303	3.8145	2.1756	3.0752	2.7639	3.8381	2.3727	2.8288	3.8547	3.1115
H4	4.2136	1.0995	1.7824		1.7762	3.4871	3.7326	4.3218	2.1775	2.5325	3.4938	4.4789	3.2273	2.7874	3.7434	2.5520
H5	3.9380	1.0991	1.7725	1.7762		2.8342	2.5556	3.7128	2.1748	2.4726	4.0334	5.1200	3.9549	3.4937	4.3075	3.7720
C6	1.8350	2.5285	2.7487	3.4871	2.8342		1.0982	1.0988	1.5271	2.1555	2.6732	3.5069	3.3247	2.4163	2.7005	3.4088
H7	2.4225	2.6656	2.8303	3.7326	2.5556	1.0982		1.7820	2.1971	2.6808	3.5512	4.4514	3.9984	3.3873	3.7704	4.2846
H8	2.4302	3.4632	3.8145	4.3218	3.7128	1.0988	1.7820		2.1823	2.3894	3.2552	3.8540	4.1117	2.8204	2.6575	3.8469
C9	2.6979	1.5235	2.1756	2.1775	2.1748	1.5271	2.1971	2.1823		1.1018	2.4579	3.4065	2.9092	1.5289	2.1582	2.1934
H10	3.6559	2.1517	3.0752	2.5325	2.4726	2.1555	2.6808	2.3894	1.1018		3.4159	4.2475	3.9267	2.1648	2.4192	2.5996
C11	1.8349	3.0592	2.7639	3.4938	4.0334	2.6732	3.5512	3.2552	2.4579	3.4159		1.0972	1.0991	1.5230	2.1550	2.1782
H12	2.4287	4.1339	3.8381	4.4789	5.1200	3.5069	4.4514	3.8540	3.4065	4.2475	1.0972		1.7783	2.1909	2.3999	2.6915
H13	2.4273	2.9468	2.3727	3.2273	3.9549	3.3247	3.9984	4.1117	2.9092	3.9267	1.0991	1.7783		2.1842	3.0618	2.4353
C14	2.6898	2.5378	2.8288	2.7874	3.4937	2.4163	3.3873	2.8204	1.5289	2.1648	1.5230	2.1909	2.1842		1.1003	1.1004
H15	3.0690	3.4735	3.8547	3.7434	4.3075	2.7005	3.7704	2.6575	2.1582	2.4192	2.1550	2.3999	3.0618	1.1003		1.7756
H16	3.6673	2.7552	3.1115	2.5520	3.7720	3.4088	4.2846	3.8469	2.1934	2.5996	2.1782	2.6915	2.4353	1.1004	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.744	S1	C6	H8	109.276
S1	C6	C9	106.367	S1	C11	H12	109.259
S1	C11	H13	109.055	S1	C11	C14	106.083
C2	C9	C6	111.960	C2	C9	H10	109.031
C2	C9	C14	112.486	H3	C2	H4	108.260
H3	C2	H5	107.415	H3	C2	C9	111.017
H4	C2	H5	107.781	H4	C2	C9	111.204
H5	C2	C9	111.008	C6	S1	C11	93.506
C6	C9	H10	109.076	C6	C9	C14	104.495
H7	C6	H8	108.407	H7	C6	C9	112.601
H8	C6	C9	111.367	C9	C14	C11	107.288
C9	C14	H15	109.256	C9	C14	H16	112.041
H10	C9	C14	109.679	C11	C14	H15	109.410
C11	C14	H16	111.241	H12	C11	H13	108.130
H12	C11	C14	112.454	H13	C11	C14	111.790
H15	C14	H16	107.579

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B1B95/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	S	-0.073
2	C	0.008
3	H	0.039
4	H	0.028
5	H	0.032
6	C	-0.053
7	H	0.051
8	H	0.057
9	C	-0.172
10	H	0.006
11	C	-0.112
12	H	0.059
13	H	0.060
14	C	0.016
15	H	0.031
16	H	0.023

	x	y	z	Total
	1.730	0.739	0.673	1.998
CHELPG
AIM
ESP

	x	y	z
x	10.771	0.015	0.379
y	0.015	10.611	-0.294
z	0.379	-0.294	8.930

<r²>	192.163
(<r²>)^1/2	13.862

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)