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	hartrees
Energy at 0K	-594.874029
Energy at 298.15K	-594.885754
HF Energy	-594.874029
Nuclear repulsion energy	310.768795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3006	22.89
2	A	3100	3002	29.83
3	A	3082	2984	31.74
4	A	3074	2977	43.72
5	A	3062	2965	30.81
6	A	3047	2950	27.92
7	A	3030	2934	10.65
8	A	3027	2931	26.47
9	A	3019	2923	52.89
10	A	3014	2919	8.18
11	A	1510	1462	2.79
12	A	1508	1460	3.05
13	A	1498	1450	5.47
14	A	1493	1446	3.77
15	A	1489	1442	1.97
16	A	1414	1369	2.65
17	A	1375	1331	2.10
18	A	1355	1312	0.59
19	A	1323	1281	0.14
20	A	1295	1254	4.18
21	A	1282	1241	19.55
22	A	1234	1195	3.88
23	A	1193	1155	7.45
24	A	1150	1114	0.40
25	A	1099	1064	0.23
26	A	1065	1032	1.83
27	A	1033	1000	3.61
28	A	1026	993	0.69
29	A	967	937	1.91
30	A	946	916	1.78
31	A	898	870	0.72
32	A	858	830	1.46
33	A	842	815	1.59
34	A	682	660	2.07
35	A	626	606	3.22
36	A	515	498	0.55
37	A	451	436	0.15
38	A	396	383	0.58
39	A	274	265	0.98
40	A	246	238	0.16
41	A	231	223	0.11
42	A	92	89	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-2.274	0.127	0.211
H2	-2.213	0.013	1.295
H3	-2.848	1.030	-0.016
H4	-2.822	-0.728	-0.191
S5	0.119	-1.290	-0.068
C6	1.670	-0.371	0.284
H7	2.496	-0.844	-0.247
H8	1.875	-0.413	1.355
C9	-0.880	0.228	-0.400
H10	-0.968	0.328	-1.484
C11	1.421	1.067	-0.181
H12	1.580	1.138	-1.260
H13	2.114	1.759	0.306
C14	-0.037	1.381	0.149
H15	-0.361	2.333	-0.282
H16	-0.169	1.442	1.234

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0918	1.0941	1.0916	2.7952	3.9759	4.8888	4.3369	1.5246	2.1490	3.8330	4.2473	4.6820	2.5657	2.9614	2.6843
H2	1.0918		1.7764	1.7684	2.9995	4.0309	5.0282	4.1100	2.1664	3.0614	4.0614	4.7095	4.7688	2.8143	3.3612	2.4941
H3	1.0941	1.7764		1.7665	3.7671	4.7397	5.6673	5.1245	2.1588	2.4859	4.2724	4.6004	5.0247	2.8376	2.8201	2.9841
H4	1.0916	1.7684	1.7665		2.9975	4.5315	5.3195	4.9546	2.1743	2.4951	4.6075	4.8996	5.5489	3.5103	3.9286	3.7114
S5	2.7952	2.9995	3.7671	2.9975		1.8369	2.4244	2.4242	1.8481	2.4102	2.6953	3.0746	3.6625	2.6852	3.6611	3.0408
C6	3.9759	4.0309	4.7397	4.5315	1.8369		1.0896	1.0910	2.7078	3.2524	1.5313	2.1610	2.1756	2.4501	3.4286	2.7523
H7	4.8888	5.0282	5.6673	5.3195	2.4244	1.0896		1.7713	3.5457	3.8610	2.1934	2.4076	2.6885	3.3948	4.2726	3.8111
H8	4.3369	4.1100	5.1245	4.9546	2.4242	1.0910	1.7713		3.3285	4.0856	2.1797	3.0543	2.4231	2.8853	3.9003	2.7628
C9	1.5246	2.1664	2.1588	2.1743	1.8481	2.7078	3.5457	3.3285		1.0928	2.4596	2.7610	3.4357	1.5307	2.1711	2.1559
H10	2.1490	3.0614	2.4859	2.4951	2.4102	3.2524	3.8610	4.0856	1.0928		2.8206	2.6835	3.8404	2.1551	2.4150	3.0442
C11	3.8330	4.0614	4.2724	4.6075	2.6953	1.5313	2.1934	2.1797	2.4596	2.8206		1.0933	1.0929	1.5277	2.1884	2.1616
H12	4.2473	4.7095	4.6004	4.8996	3.0746	2.1610	2.4076	3.0543	2.7610	2.6835	1.0933		1.7666	2.1583	2.4798	3.0614
H13	4.6820	4.7688	5.0247	5.5489	3.6625	2.1756	2.6885	2.4231	3.4357	3.8404	1.0929	1.7666		2.1887	2.6070	2.4846
C14	2.5657	2.8143	2.8376	3.5103	2.6852	2.4501	3.3948	2.8853	1.5307	2.1551	1.5277	2.1583	2.1887		1.0936	1.0946
H15	2.9614	3.3612	2.8201	3.9286	3.6611	3.4286	4.2726	3.9003	2.1711	2.4150	2.1884	2.4798	2.6070	1.0936		1.7685
H16	2.6843	2.4941	2.9841	3.7114	3.0408	2.7523	3.8111	2.7628	2.1559	3.0442	2.1616	3.0614	2.4846	1.0946	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.585	C1	C9	H10	109.268
C1	C9	C14	114.227	H2	C1	H3	108.718
H2	C1	H4	108.181	H2	C1	C9	110.702
H3	C1	H4	107.842	H3	C1	C9	109.959
H4	C1	C9	111.347	S5	C6	H7	109.199
S5	C6	H8	109.107	S5	C6	C11	105.941
S5	C9	H10	107.276	S5	C9	C14	104.870
C6	S5	C9	94.580	C6	C11	H12	109.718
C6	C11	H13	110.895	C6	C11	C14	106.439
H7	C6	H8	108.640	H7	C6	C11	112.538
H8	C6	C11	111.333	C9	C14	C11	107.072
C9	C14	H15	110.541	C9	C14	H16	109.286
H10	C9	C14	109.330	C11	C14	H15	112.138
C11	C14	H16	109.939	H12	C11	H13	107.818
H12	C11	C14	109.759	H13	C11	C14	112.207
H15	C14	H16	107.846

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

using model chemistry: TPSSh/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	-0.206
2	H	0.076
3	H	0.067
4	H	0.081
5	S	-0.174
6	C	-0.091
7	H	0.080
8	H	0.080
9	C	-0.025
10	H	0.078
11	C	-0.126
12	H	0.065
13	H	0.066
14	C	-0.088
15	H	0.061
16	H	0.055

	x	y	z	Total
	0.364	2.029	-0.007	2.062
CHELPG
AIM
ESP

	x	y	z
x	13.051	-0.090	0.235
y	-0.090	11.710	-0.046
z	0.235	-0.046	9.153

<r²>	203.946
(<r²>)^1/2	14.281

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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