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	hartrees
Energy at 0K	-594.619869
Energy at 298.15K	-594.631419
Nuclear repulsion energy	306.187112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3041	3025	21.50
2	A	3038	3022	28.55
3	A	3018	3002	31.54
4	A	3007	2991	51.67
5	A	2995	2979	29.35
6	A	2984	2968	30.38
7	A	2965	2949	11.33
8	A	2961	2946	29.74
9	A	2955	2940	61.87
10	A	2949	2934	11.43
11	A	1469	1462	1.87
12	A	1466	1459	5.44
13	A	1456	1448	7.69
14	A	1453	1445	4.29
15	A	1449	1442	1.75
16	A	1377	1370	3.29
17	A	1335	1328	2.47
18	A	1316	1309	0.73
19	A	1285	1278	0.16
20	A	1258	1251	8.91
21	A	1243	1237	24.35
22	A	1196	1190	4.85
23	A	1159	1152	7.79
24	A	1112	1106	0.41
25	A	1067	1061	0.28
26	A	1038	1033	2.13
27	A	1002	997	4.80
28	A	989	983	0.49
29	A	949	944	2.20
30	A	917	912	1.92
31	A	866	861	0.70
32	A	844	839	2.24
33	A	814	810	1.77
34	A	638	635	2.26
35	A	583	579	4.71
36	A	509	506	0.70
37	A	441	439	0.25
38	A	399	397	0.82
39	A	275	274	1.10
40	A	248	247	0.13
41	A	232	231	0.18
42	A	91	90	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.128	0.220
H2	-2.245	0.015	1.314
H3	-2.887	1.038	-0.009
H4	-2.861	-0.734	-0.183
S5	0.129	-1.322	-0.073
C6	1.698	-0.361	0.293
H7	2.539	-0.834	-0.235
H8	1.895	-0.401	1.376
C9	-0.900	0.233	-0.400
H10	-0.993	0.322	-1.496
C11	1.435	1.088	-0.179
H12	1.606	1.162	-1.268
H13	2.124	1.795	0.314
C14	-0.043	1.403	0.138
H15	-0.368	2.358	-0.311
H16	-0.183	1.484	1.232

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1020	1.1047	1.1017	2.8470	4.0328	4.9583	4.3876	1.5384	2.1685	3.8814	4.3094	4.7330	2.5972	3.0008	2.7142
H2	1.1020		1.7914	1.7834	3.0571	4.0908	5.0996	4.1617	2.1901	3.0923	4.1145	4.7764	4.8232	2.8564	3.4139	2.5340
H3	1.1047	1.7914		1.7803	3.8299	4.8035	5.7442	5.1826	2.1794	2.5131	4.3262	4.6679	5.0789	2.8715	2.8603	3.0091
H4	1.1017	1.7834	1.7803		3.0487	4.5988	5.4005	5.0157	2.1967	2.5158	4.6662	4.9720	5.6118	3.5506	3.9735	3.7542
S5	2.8470	3.0571	3.8299	3.0487		1.8764	2.4640	2.4628	1.8929	2.4464	2.7431	3.1270	3.7209	2.7378	3.7205	3.1099
C6	4.0328	4.0908	4.8035	4.5988	1.8764		1.0998	1.1012	2.7540	3.3026	1.5462	2.1823	2.1971	2.4827	3.4674	2.7965
H7	4.9583	5.0996	5.7442	5.4005	2.4640	1.0998		1.7878	3.6044	3.9238	2.2171	2.4333	2.7175	3.4361	4.3177	3.8639
H8	4.3876	4.1617	5.1826	5.0157	2.4628	1.1012	1.7878		3.3720	4.1365	2.2020	3.0847	2.4500	2.9225	3.9469	2.8091
C9	1.5384	2.1901	2.1794	2.1967	1.8929	2.7540	3.6044	3.3720		1.1035	2.4967	2.8099	3.4782	1.5468	2.1923	2.1781
H10	2.1685	3.0923	2.5131	2.5158	2.4464	3.3026	3.9238	4.1365	1.1035		2.8662	2.7404	3.8940	2.1776	2.4376	3.0742
C11	3.8814	4.1145	4.3262	4.6662	2.7431	1.5462	2.2171	2.2020	2.4967	2.8662		1.1040	1.1038	1.5443	2.2092	2.1830
H12	4.3094	4.7764	4.6679	4.9720	3.1270	2.1823	2.4333	3.0847	2.8099	2.7404	1.1040		1.7811	2.1803	2.4985	3.0903
H13	4.7330	4.8232	5.0789	5.6118	3.7209	2.1971	2.7175	2.4500	3.4782	3.8940	1.1038	1.7811		2.2096	2.6304	2.5021
C14	2.5972	2.8564	2.8715	3.5506	2.7378	2.4827	3.4361	2.9225	1.5468	2.1776	1.5443	2.1803	2.2096		1.1045	1.1054
H15	3.0008	3.4139	2.8603	3.9735	3.7205	3.4674	4.3177	3.9469	2.1923	2.4376	2.2092	2.4985	2.6304	1.1045		1.7825
H16	2.7142	2.5340	3.0091	3.7542	3.1099	2.7965	3.8639	2.8091	2.1781	3.0742	2.1830	3.0903	2.5021	1.1054	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.721	C1	C9	H10	109.227
C1	C9	C14	114.663	H2	C1	H3	108.539
H2	C1	H4	108.050	H2	C1	C9	111.002
H3	C1	H4	107.582	H3	C1	C9	109.997
H4	C1	C9	111.552	S5	C6	H7	108.960
S5	C6	H8	108.800	S5	C6	C11	106.141
S5	C9	H10	106.462	S5	C9	C14	105.039
C6	S5	C9	93.880	C6	C11	H12	109.734
C6	C11	H13	110.910	C6	C11	C14	106.899
H7	C6	H8	108.634	H7	C6	C11	112.751
H8	C6	C11	111.445	C9	C14	C11	107.744
C9	C14	H15	110.447	C9	C14	H16	109.289
H10	C9	C14	109.361	C11	C14	H15	111.968
C11	C14	H16	109.844	H12	C11	H13	107.550
H12	C11	C14	109.713	H13	C11	C14	112.036
H15	C14	H16	107.530

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

using model chemistry: BLYP/6-31+G**

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	-0.551
2	H	0.158
3	H	0.144
4	H	0.154
5	S	0.053
6	C	-0.461
7	H	0.170
8	H	0.175
9	C	-0.049
10	H	0.166
11	C	-0.221
12	H	0.150
13	H	0.144
14	C	-0.322
15	H	0.143
16	H	0.147

	x	y	z	Total
	0.373	2.124	0.003	2.156
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	210.158
(<r²>)^1/2	14.497

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

using model chemistry: BLYP/6-31+G**

States and conformations

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