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	hartrees
Energy at 0K	-594.404652
Energy at 298.15K	-594.416545
HF Energy	-594.404652
Nuclear repulsion energy	313.467590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3009	12.22
2	A	3145	3003	13.04
3	A	3142	3000	28.06
4	A	3138	2996	23.38
5	A	3118	2978	24.96
6	A	3091	2951	5.92
7	A	3088	2949	61.10
8	A	3070	2932	37.88
9	A	3058	2920	7.17
10	A	3057	2919	28.69
11	A	1513	1445	6.94
12	A	1509	1441	1.84
13	A	1494	1427	8.20
14	A	1488	1421	5.27
15	A	1479	1412	5.52
16	A	1417	1353	14.69
17	A	1372	1310	4.16
18	A	1347	1286	1.36
19	A	1322	1263	3.01
20	A	1302	1243	5.75
21	A	1266	1209	13.38
22	A	1241	1185	4.71
23	A	1190	1136	2.00
24	A	1141	1089	0.18
25	A	1086	1037	0.71
26	A	1076	1028	0.68
27	A	1049	1001	0.49
28	A	1007	962	1.88
29	A	970	927	0.22
30	A	943	900	0.37
31	A	909	868	2.93
32	A	865	826	1.05
33	A	815	778	1.47
34	A	734	701	5.11
35	A	706	674	2.10
36	A	618	590	1.03
37	A	500	477	0.08
38	A	380	363	0.09
39	A	353	337	0.13
40	A	235	224	0.06
41	A	194	185	0.26
42	A	112	107	2.66

Atom	x (Å)	y (Å)	z (Å)
S1	1.624	-0.392	-0.010
C2	-2.263	-0.212	0.419
H3	-1.949	0.007	1.442
H4	-3.016	0.523	0.121
H5	-2.716	-1.205	0.395
C6	-0.008	-1.189	-0.051
H7	-0.223	-1.421	0.993
H8	-0.031	-2.120	-0.617
C9	-1.058	-0.156	-0.526
H10	-1.395	-0.349	-1.547
C11	0.756	1.107	0.530
H12	1.416	1.976	0.528
H13	0.344	0.954	1.531
C14	-0.349	1.208	-0.512
H15	0.168	1.322	-1.467
H16	-1.041	2.044	-0.385

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.9149	3.8766	4.7310	4.4332	1.8165	2.3401	2.4679	2.7410	3.3880	1.8143	2.4374	2.4136	2.5893	2.6800	3.6301
C2	3.9149		1.0919	1.0934	1.0914	2.5024	2.4396	3.1140	1.5330	2.1537	3.2965	4.2821	3.0651	2.5596	3.4393	2.6891
H3	3.8766	1.0919		1.7745	1.7758	2.7248	2.2839	3.5268	2.1660	3.0601	3.0586	4.0041	2.4822	2.7965	3.8310	2.8830
H4	4.7310	1.0934	1.7745		1.7751	3.4653	3.5124	4.0546	2.1712	2.4839	3.8386	4.6818	3.6693	2.8261	3.6477	2.5439
H5	4.4332	1.0914	1.7758	1.7751		2.7439	2.5720	3.0112	2.1673	2.4994	4.1729	5.2160	3.9135	3.5000	4.2631	3.7375
C6	1.8165	2.5024	2.7248	3.4653	2.7439		1.0911	1.0894	1.5478	2.2064	2.4884	3.5187	2.6873	2.4651	2.8888	3.4105
H7	2.3401	2.4396	2.2839	3.5124	2.5720	1.0911		1.7657	2.1459	2.9959	2.7499	3.8004	2.5005	3.0322	3.7060	3.8176
H8	2.4679	3.1140	3.5268	4.0546	3.0112	1.0894	1.7657		2.2184	2.4216	3.5134	4.4921	3.7688	3.3451	3.5513	4.2907
C9	2.7410	1.5330	2.1660	2.1712	2.1673	1.5478	2.1459	2.2184		1.0924	2.4490	3.4312	2.7255	1.5375	2.1389	2.2040
H10	3.3880	2.1537	3.0601	2.4839	2.4994	2.2064	2.9959	2.4216	1.0924		3.3253	4.1963	3.7678	2.1427	2.2898	2.6828
C11	1.8143	3.2965	3.0586	3.8386	4.1729	2.4884	2.7499	3.5134	2.4490	3.3253		1.0915	1.0933	1.5216	2.0931	2.2238
H12	2.4374	4.2821	4.0041	4.6818	5.2160	3.5187	3.8004	4.4921	3.4312	4.1963	1.0915		1.7889	2.1869	2.4421	2.6221
H13	2.4136	3.0651	2.4822	3.6693	3.9135	2.6873	2.5005	3.7688	2.7255	3.7678	1.0933	1.7889		2.1721	3.0263	2.6038
C14	2.5893	2.5596	2.7965	2.8261	3.5000	2.4651	3.0322	3.3451	1.5375	2.1427	1.5216	2.1869	2.1721		1.0926	1.0925
H15	2.6800	3.4393	3.8310	3.6477	4.2631	2.8888	3.7060	3.5513	2.1389	2.2898	2.0931	2.4421	3.0263	1.0926		1.7761
H16	3.6301	2.6891	2.8830	2.5439	3.7375	3.4105	3.8176	4.2907	2.2040	2.6828	2.2238	2.6221	2.6038	1.0925	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	104.399	S1	C6	H8	113.911
S1	C6	C9	108.861	S1	C11	H12	111.598
S1	C11	H13	109.720	S1	C11	C14	101.467
C2	C9	C6	108.633	C2	C9	H10	109.081
C2	C9	C14	112.943	H3	C2	H4	108.588
H3	C2	H5	108.848	H3	C2	C9	110.077
H4	C2	H5	108.675	H4	C2	C9	110.401
H5	C2	C9	110.206	C6	S1	C11	86.529
C6	C9	H10	112.228	C6	C9	C14	106.066
H7	C6	H8	108.149	H7	C6	C9	107.557
H8	C6	C9	113.391	C9	C14	C11	106.367
C9	C14	H15	107.623	C9	C14	H16	112.770
H10	C9	C14	107.922	C11	C14	H15	105.211
C11	C14	H16	115.604	H12	C11	H13	109.926
H12	C11	C14	112.594	H13	C11	C14	111.280
H15	C14	H16	108.747

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

using model chemistry: HSEh1PBE/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	S	0.056
2	C	-0.635
3	H	0.180
4	H	0.163
5	H	0.166
6	C	-0.535
7	H	0.194
8	H	0.199
9	C	0.153
10	H	0.166
11	C	-0.459
12	H	0.198
13	H	0.200
14	C	-0.394
15	H	0.178
16	H	0.170

	x	y	z	Total
	1.972	0.837	0.750	2.270
CHELPG
AIM
ESP

	x	y	z
x	11.756	0.108	0.196
y	0.108	11.176	-0.097
z	0.196	-0.097	9.985

<r²>	194.124
(<r²>)^1/2	13.933

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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