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	hartrees
Energy at 0K	-594.301945
Energy at 298.15K	-594.313589
Nuclear repulsion energy	311.602243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3027	14.27
2	A	3056	3024	20.09
3	A	3053	3022	25.70
4	A	3048	3017	7.65
5	A	3026	2995	20.71
6	A	2998	2968	10.63
7	A	2995	2964	45.59
8	A	2980	2949	28.59
9	A	2975	2945	23.14
10	A	2964	2933	8.65
11	A	1459	1444	4.83
12	A	1451	1436	1.35
13	A	1440	1425	4.65
14	A	1431	1416	1.39
15	A	1422	1408	3.42
16	A	1357	1343	9.36
17	A	1322	1308	5.87
18	A	1290	1277	1.15
19	A	1265	1252	3.68
20	A	1248	1235	5.98
21	A	1204	1192	5.09
22	A	1187	1174	11.25
23	A	1137	1125	1.00
24	A	1094	1083	0.16
25	A	1042	1031	0.46
26	A	1028	1017	1.09
27	A	1011	1001	0.34
28	A	971	961	1.65
29	A	931	922	0.26
30	A	909	900	0.25
31	A	870	861	2.42
32	A	831	822	0.85
33	A	786	778	1.25
34	A	702	694	4.75
35	A	674	667	2.04
36	A	591	585	1.00
37	A	480	475	0.14
38	A	363	359	0.20
39	A	338	334	0.15
40	A	223	220	0.08
41	A	187	185	0.29
42	A	104	103	2.41

Atom	x (Å)	y (Å)	z (Å)
S1	-1.469	-0.451	-0.264
C2	1.896	-0.308	-0.818
H3	1.221	-0.239	-1.687
H4	2.671	0.469	-0.922
H5	2.395	-1.290	-0.865
C6	-0.021	-1.166	0.632
H7	0.226	-2.140	0.183
H8	-0.296	-1.327	1.687
C9	1.127	-0.148	0.500
H10	1.830	-0.294	1.341
C11	-0.755	1.249	-0.316
H12	-1.524	1.971	-0.003
H13	-0.461	1.485	-1.351
C14	0.452	1.232	0.630
H15	0.106	1.373	1.668
H16	1.151	2.054	0.397

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4139	3.0516	4.2922	4.0000	1.8467	2.4336	2.4391	2.7232	3.6719	1.8451	2.4371	2.4392	2.7070	3.0893	3.6855
C2	3.4139		1.1024	1.1024	1.1021	2.5525	2.6730	3.4809	1.5350	2.1601	3.1159	4.1900	3.0099	2.5606	3.4954	2.7595
H3	3.0516	1.1024		1.7854	1.7770	2.7899	2.8460	3.8562	2.1915	3.0890	2.8288	3.9060	2.4327	2.8509	3.8865	3.0998
H4	4.2922	1.1024	1.7854		1.7812	3.5121	3.7420	4.3395	2.1880	2.5318	3.5660	4.5494	3.3211	2.8133	3.7562	2.5619
H5	4.0000	1.1021	1.7770	1.7812		2.8455	2.5546	3.7087	2.1859	2.4855	4.0835	5.1706	4.0122	3.5176	4.3306	3.7848
C6	1.8467	2.5525	2.7899	3.5121	2.8455		1.1009	1.1015	1.5399	2.1649	2.6964	3.5356	3.3400	2.4443	2.7451	3.4347
H7	2.4336	2.6730	2.8460	3.7420	2.5546	1.1009		1.7874	2.2092	2.7054	3.5630	4.4713	3.9955	3.4091	3.8161	4.3001
H8	2.4391	3.4809	3.8562	4.3395	3.7087	1.1015	1.7874		2.1959	2.3881	3.2957	3.9042	4.1433	2.8683	2.7302	3.8975
C9	2.7232	1.5350	2.1915	2.1880	2.1859	1.5399	2.2092	2.1959		1.1055	2.4821	3.4304	2.9354	1.5415	2.1727	2.2045
H10	3.6719	2.1601	3.0890	2.5318	2.4855	2.1649	2.7054	2.3881	1.1055		3.4367	4.2642	3.9576	2.1754	2.4209	2.6204
C11	1.8451	3.1159	2.8288	3.5660	4.0835	2.6964	3.5630	3.2957	2.4821	3.4367		1.0998	1.1014	1.5348	2.1670	2.1892
H12	2.4371	4.1900	3.9060	4.5494	5.1706	3.5356	4.4713	3.9042	3.4304	4.2642	1.0998		1.7837	2.2028	2.4096	2.7060
H13	2.4392	3.0099	2.4327	3.3211	4.0122	3.3400	3.9955	4.1433	2.9354	3.9576	1.1014	1.7837		2.1968	3.0744	2.4456
C14	2.7070	2.5606	2.8509	2.8133	3.5176	2.4443	3.4091	2.8683	1.5415	2.1754	1.5348	2.2028	2.1968		1.1034	1.1037
H15	3.0893	3.4954	3.8865	3.7562	4.3306	2.7451	3.8161	2.7302	2.1727	2.4209	2.1670	2.4096	3.0744	1.1034		1.7812
H16	3.6855	2.7595	3.0998	2.5619	3.7848	3.4347	4.3001	3.8975	2.2045	2.6204	2.1892	2.7060	2.4456	1.1037	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.647	S1	C6	H8	109.019
S1	C6	C9	106.698	S1	C11	H12	109.058
S1	C11	H13	109.127	S1	C11	C14	106.073
C2	C9	C6	112.215	C2	C9	H10	108.692
C2	C9	C14	112.676	H3	C2	H4	108.155
H3	C2	H5	107.433	H3	C2	C9	111.331
H4	C2	H5	107.798	H4	C2	C9	111.056
H5	C2	C9	110.908	C6	S1	C11	93.832
C6	C9	H10	108.729	C6	C9	C14	104.980
H7	C6	H8	108.500	H7	C6	C9	112.495
H8	C6	C9	111.392	C9	C14	C11	107.577
C9	C14	H15	109.346	C9	C14	H16	111.834
H10	C9	C14	109.434	C11	C14	H15	109.359
C11	C14	H16	111.088	H12	C11	H13	108.259
H12	C11	C14	112.418	H13	C11	C14	111.828
H15	C14	H16	107.613

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.164
2	C	-0.421
3	H	0.148
4	H	0.123
5	H	0.127
6	C	-0.225
7	H	0.134
8	H	0.134
9	C	-0.005
10	H	0.090
11	C	-0.225
12	H	0.139
13	H	0.137
14	C	-0.226
15	H	0.121
16	H	0.113

	x	y	z	Total
	1.902	0.810	0.694	2.181
CHELPG
AIM
ESP

	x	y	z
x	11.298	0.064	0.266
y	0.064	10.720	-0.161
z	0.266	-0.161	9.262

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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