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	hartrees
Energy at 0K	-594.280661
Energy at 298.15K	-594.292340
Nuclear repulsion energy	310.951712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3021	13.43
2	A	3063	3019	27.21
3	A	3059	3015	29.72
4	A	3056	3012	9.17
5	A	3033	2989	25.28
6	A	3008	2965	10.10
7	A	3004	2961	50.55
8	A	2988	2945	29.07
9	A	2984	2941	26.63
10	A	2971	2928	10.23
11	A	1492	1471	5.99
12	A	1485	1464	1.46
13	A	1474	1452	5.93
14	A	1465	1444	2.58
15	A	1455	1435	4.03
16	A	1388	1368	10.46
17	A	1341	1322	6.42
18	A	1310	1291	1.09
19	A	1284	1266	4.16
20	A	1268	1250	6.56
21	A	1227	1209	10.06
22	A	1207	1190	8.01
23	A	1154	1137	1.60
24	A	1111	1095	0.13
25	A	1057	1042	0.92
26	A	1046	1031	1.42
27	A	1022	1007	0.43
28	A	980	966	1.91
29	A	944	931	0.25
30	A	916	903	0.42
31	A	884	871	3.37
32	A	842	830	1.03
33	A	790	779	1.43
34	A	703	693	5.45
35	A	672	662	2.42
36	A	593	585	1.06
37	A	482	475	0.14
38	A	369	364	0.18
39	A	342	338	0.13
40	A	229	225	0.10
41	A	192	189	0.32
42	A	108	107	2.59

Atom	x (Å)	y (Å)	z (Å)
S1	-1.477	-0.449	-0.264
C2	1.896	-0.312	-0.822
H3	1.218	-0.243	-1.691
H4	2.671	0.467	-0.928
H5	2.396	-1.294	-0.870
C6	-0.022	-1.167	0.635
H7	0.226	-2.145	0.189
H8	-0.292	-1.325	1.692
C9	1.130	-0.151	0.499
H10	1.836	-0.301	1.339
C11	-0.750	1.254	-0.316
H12	-1.513	1.984	-0.003
H13	-0.450	1.491	-1.350
C14	0.458	1.231	0.633
H15	0.110	1.369	1.673
H16	1.159	2.054	0.403

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4214	3.0561	4.2998	4.0100	1.8550	2.4453	2.4492	2.7327	3.6833	1.8533	2.4481	2.4492	2.7154	3.0950	3.6959
C2	3.4214		1.1038	1.1040	1.1037	2.5553	2.6776	3.4837	1.5357	2.1621	3.1157	4.1908	3.0052	2.5626	3.4988	2.7638
H3	3.0561	1.1038		1.7880	1.7796	2.7923	2.8518	3.8595	2.1935	3.0925	2.8292	3.9074	2.4298	2.8551	3.8912	3.1082
H4	4.2998	1.1040	1.7880		1.7837	3.5161	3.7479	4.3429	2.1898	2.5355	3.5635	4.5461	3.3120	2.8147	3.7607	2.5645
H5	4.0100	1.1037	1.7796	1.7837		2.8502	2.5597	3.7138	2.1875	2.4860	4.0864	5.1751	4.0110	3.5206	4.3346	3.7895
C6	1.8550	2.5553	2.7923	3.5161	2.8502		1.1026	1.1032	1.5416	2.1670	2.7011	3.5442	3.3448	2.4455	2.7437	3.4381
H7	2.4453	2.6776	2.8518	3.7479	2.5597	1.1026		1.7892	2.2109	2.7042	3.5720	4.4843	4.0053	3.4127	3.8162	4.3061
H8	2.4492	3.4837	3.8595	4.3429	3.7138	1.1032	1.7892		2.1964	2.3878	3.3005	3.9133	4.1486	2.8664	2.7239	3.8966
C9	2.7327	1.5357	2.1935	2.1898	2.1875	1.5416	2.2109	2.1964		1.1073	2.4842	3.4345	2.9347	1.5426	2.1747	2.2069
H10	3.6833	2.1621	3.0925	2.5355	2.4860	2.1670	2.7042	2.3878	1.1073		3.4411	4.2705	3.9584	2.1781	2.4249	2.6228
C11	1.8533	3.1157	2.8292	3.5635	4.0864	2.7011	3.5720	3.3005	2.4842	3.4411		1.1015	1.1030	1.5359	2.1695	2.1906
H12	2.4481	4.1908	3.9074	4.5461	5.1751	3.5442	4.4843	3.9133	3.4345	4.2705	1.1015		1.7860	2.2036	2.4125	2.7036
H13	2.4492	3.0052	2.4298	3.3120	4.0110	3.3448	4.0053	4.1486	2.9347	3.9584	1.1030	1.7860		2.1971	3.0774	2.4456
C14	2.7154	2.5626	2.8551	2.8147	3.5206	2.4455	3.4127	2.8664	1.5426	2.1781	1.5359	2.2036	2.1971		1.1050	1.1053
H15	3.0950	3.4988	3.8912	3.7607	4.3346	2.7437	3.8162	2.7239	2.1747	2.4249	2.1695	2.4125	3.0774	1.1050		1.7841
H16	3.6959	2.7638	3.1082	2.5645	3.7895	3.4381	4.3061	3.8966	2.2069	2.6228	2.1906	2.7036	2.4456	1.1053	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.861	S1	C6	H8	109.113
S1	C6	C9	106.770	S1	C11	H12	109.236
S1	C11	H13	109.241	S1	C11	C14	106.111
C2	C9	C6	112.272	C2	C9	H10	108.691
C2	C9	C14	112.703	H3	C2	H4	108.159
H3	C2	H5	107.442	H3	C2	C9	111.359
H4	C2	H5	107.787	H4	C2	C9	111.050
H5	C2	C9	110.885	C6	S1	C11	93.503
C6	C9	H10	108.676	C6	C9	C14	104.917
H7	C6	H8	108.411	H7	C6	C9	112.406
H8	C6	C9	111.208	C9	C14	C11	107.602
C9	C14	H15	109.330	C9	C14	H16	111.848
H10	C9	C14	109.465	C11	C14	H15	109.383
C11	C14	H16	111.022	H12	C11	H13	108.221
H12	C11	C14	112.293	H13	C11	C14	111.679
H15	C14	H16	107.634

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

using model chemistry: PBEPBE/6-31G*

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	0.069
2	C	-0.486
3	H	0.178
4	H	0.157
5	H	0.160
6	C	-0.442
7	H	0.185
8	H	0.184
9	C	-0.114
10	H	0.151
11	C	-0.449
12	H	0.189
13	H	0.186
14	C	-0.291
15	H	0.164
16	H	0.158

	x	y	z	Total
	1.954	0.825	0.703	2.234
CHELPG
AIM
ESP

	x	y	z
x	10.804	0.072	0.336
y	0.072	10.334	-0.198
z	0.336	-0.198	8.793

<r²>	196.368
(<r²>)^1/2	14.013

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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