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	hartrees
Energy at 0K	-594.333909
Energy at 298.15K	-594.345768
HF Energy	-594.076202
Nuclear repulsion energy	310.305113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3006	30.59
2	A	3166	3005	13.86
3	A	3149	2989	25.11
4	A	3136	2976	36.39
5	A	3124	2966	25.89
6	A	3107	2949	26.99
7	A	3089	2932	12.68
8	A	3085	2928	22.94
9	A	3077	2921	40.12
10	A	3072	2916	9.98
11	A	1554	1475	1.47
12	A	1548	1470	5.31
13	A	1539	1461	4.89
14	A	1535	1457	3.82
15	A	1531	1453	2.13
16	A	1457	1383	2.74
17	A	1414	1342	1.62
18	A	1391	1320	0.61
19	A	1354	1285	0.70
20	A	1339	1271	6.64
21	A	1320	1253	27.83
22	A	1268	1203	4.04
23	A	1229	1166	5.75
24	A	1183	1123	0.35
25	A	1134	1076	0.13
26	A	1102	1046	2.26
27	A	1063	1009	3.77
28	A	1054	1000	0.48
29	A	998	948	2.37
30	A	973	924	1.96
31	A	918	872	0.67
32	A	886	841	2.25
33	A	866	822	1.41
34	A	701	665	2.12
35	A	644	611	3.07
36	A	536	509	0.62
37	A	465	441	0.06
38	A	418	397	0.65
39	A	289	275	0.94
40	A	262	248	0.14
41	A	248	235	0.21
42	A	91	87	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	2.306	0.141	-0.021
H2	2.410	0.030	-1.102
H3	2.804	1.061	0.289
H4	2.801	-0.701	0.468
S5	-0.106	-1.283	-0.084
C6	-1.707	-0.388	0.001
H7	-2.286	-0.729	0.861
H8	-2.278	-0.602	-0.903
C9	0.828	0.211	0.367
H10	0.748	0.338	1.449
C11	-1.396	1.122	0.135
H12	-1.443	1.389	1.193
H13	-2.122	1.735	-0.405
C14	0.051	1.332	-0.323
H15	0.431	2.322	-0.056
H16	0.134	1.190	-1.403

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0915	1.0915	1.0919	2.8015	4.0480	4.7563	4.7269	1.5298	2.1517	3.8334	4.1343	4.7223	2.5682	2.8767	2.7806
H2	1.0915		1.7756	1.7750	3.0145	4.2822	5.1456	4.7341	2.1659	3.0604	4.1482	4.6862	4.8919	2.8044	3.2037	2.5725
H3	1.0915	1.7756		1.7716	3.7553	4.7471	5.4262	5.4786	2.1528	2.4699	4.2037	4.3553	5.0204	2.8332	2.7093	3.1637
H4	1.0919	1.7750	1.7716		3.0153	4.5429	5.1023	5.2615	2.1760	2.5021	4.5881	4.7867	5.5618	3.5101	3.8768	3.7672
S5	2.8015	3.0145	3.7553	3.0153		1.8361	2.4397	2.4191	1.8184	2.3888	2.7377	3.2496	3.6435	2.6302	3.6444	2.8133
C6	4.0480	4.2822	4.7471	4.5429	1.8361		1.0915	1.0904	2.6305	2.9413	1.5474	2.1563	2.2008	2.4806	3.4521	2.8019
H7	4.7563	5.1456	5.4262	5.1023	2.4397	1.0915		1.7687	3.2901	3.2693	2.1781	2.3039	2.7749	3.3333	4.1868	3.8295
H8	4.7269	4.7341	5.4786	5.2615	2.4191	1.0904	1.7687		3.4526	3.9462	2.1972	3.0093	2.3946	3.0823	4.0750	3.0461
C9	1.5298	2.1659	2.1528	2.1760	1.8184	2.6305	3.2901	3.4526		1.0931	2.4146	2.6890	3.4091	1.5283	2.1890	2.1385
H10	2.1517	3.0604	2.4699	2.5021	2.3888	2.9413	3.2693	3.9462	1.0931		2.6340	2.4439	3.6914	2.1482	2.5101	3.0396
C11	3.8334	4.1482	4.2037	4.5881	2.7377	1.5474	2.1781	2.1972	2.4146	2.6340		1.0919	1.0930	1.5325	2.1942	2.1705
H12	4.1343	4.6862	4.3553	4.7867	3.2496	2.1563	2.3039	3.0093	2.6890	2.4439	1.0919		1.7699	2.1295	2.4374	3.0438
H13	4.7223	4.8919	5.0204	5.5618	3.6435	2.2008	2.7749	2.3946	3.4091	3.6914	1.0930	1.7699		2.2119	2.6430	2.5262
C14	2.5682	2.8044	2.8332	3.5101	2.6302	2.4806	3.3333	3.0823	1.5283	2.1482	1.5325	2.1295	2.2119		1.0936	1.0922
H15	2.8767	3.2037	2.7093	3.8768	3.6444	3.4521	4.1868	4.0750	2.1890	2.5101	2.1942	2.4374	2.6430	1.0936		1.7842
H16	2.7806	2.5725	3.1637	3.7672	2.8133	2.8019	3.8295	3.0461	2.1385	3.0396	2.1705	3.0438	2.5262	1.0922	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	113.311	C1	C9	H10	109.110
C1	C9	C14	114.239	H2	C1	H3	108.856
H2	C1	H4	108.768	H2	C1	C9	110.318
H3	C1	H4	108.467	H3	C1	C9	109.288
H4	C1	C9	111.094	S5	C6	H7	110.278
S5	C6	H8	108.823	S5	C6	C11	107.718
S5	C9	H10	107.647	S5	C9	C14	103.268
C6	S5	C9	92.071	C6	C11	H12	108.341
C6	C11	H13	111.769	C6	C11	C14	107.300
H7	C6	H8	108.320	H7	C6	C11	110.054
H8	C6	C11	111.645	C9	C14	C11	104.161
C9	C14	H15	112.140	C9	C14	H16	108.236
H10	C9	C14	108.933	C11	C14	H15	112.264
C11	C14	H16	110.453	H12	C11	H13	108.205
H12	C11	C14	107.274	H13	C11	C14	113.743
H15	C14	H16	109.431

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.457
2	H	0.167
3	H	0.153
4	H	0.166
5	S	0.072
6	C	-0.436
7	H	0.184
8	H	0.180
9	C	-0.262
10	H	0.175
11	C	-0.293
12	H	0.161
13	H	0.160
14	C	-0.284
15	H	0.158
16	H	0.157

	x	y	z
x	11.095	-0.126	0.282
y	-0.126	10.117	-0.027
z	0.282	-0.027	8.070

<r²>	204.494
(<r²>)^1/2	14.300

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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