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	hartrees
Energy at 0K	-206.629584
Energy at 298.15K	-206.641267
Nuclear repulsion energy	220.315406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3046	34.88
2	A	3145	3023	52.87
3	A	3121	3000	57.10
4	A	3118	2997	41.22
5	A	3106	2985	22.51
6	A	3093	2973	35.59
7	A	3083	2963	5.51
8	A	3055	2937	34.89
9	A	3044	2926	47.18
10	A	3034	2916	29.17
11	A	1522	1463	10.23
12	A	1517	1458	3.24
13	A	1511	1453	11.99
14	A	1507	1449	9.14
15	A	1505	1446	4.42
16	A	1439	1383	11.27
17	A	1381	1328	2.58
18	A	1369	1316	1.94
19	A	1339	1287	3.85
20	A	1314	1263	6.79
21	A	1292	1242	24.73
22	A	1243	1194	5.32
23	A	1210	1163	7.38
24	A	1165	1120	0.20
25	A	1122	1078	0.06
26	A	1086	1044	2.33
27	A	1063	1022	9.39
28	A	1042	1001	4.64
29	A	989	951	6.84
30	A	964	927	5.77
31	A	901	866	2.40
32	A	876	842	4.44
33	A	849	817	3.56
34	A	647	621	2.62
35	A	589	566	4.09
36	A	522	502	1.25
37	A	452	435	0.11
38	A	406	390	1.02
39	A	285	274	1.85
40	A	246	236	0.27
41	A	226	217	0.10
42	A	91	88	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	0.094	0.210
H2	2.201	0.271	1.289
H3	2.828	-0.844	0.048
H4	2.868	0.908	-0.227
S5	-0.109	1.637	-0.159
C6	-1.720	0.699	0.258
H7	-2.543	1.170	-0.286
H8	-1.896	0.784	1.334
C9	0.883	0.004	-0.426
H10	0.969	-0.120	-1.512
C11	-1.482	-0.765	-0.169
H12	-1.651	-0.867	-1.250
H13	-2.180	-1.439	0.345
C14	-0.014	-1.108	0.161
H15	0.273	-2.087	-0.247
H16	0.124	-1.145	1.251

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0965	1.0999	1.0968	2.8655	4.0431	4.9638	4.3767	1.5344	2.1727	3.8748	4.2993	4.7155	2.5873	2.9966	2.6941
H2	1.0965		1.7826	1.7752	3.0492	4.0769	5.0789	4.1290	2.1789	3.0847	4.0945	4.7516	4.7968	2.8422	3.4109	2.5145
H3	1.0999	1.7826		1.7745	3.8504	4.8074	5.7460	5.1594	2.1737	2.5325	4.3164	4.6633	5.0520	2.8560	2.8559	2.9751
H4	1.0968	1.7752	1.7745		3.0656	4.6182	5.4177	5.0149	2.1897	2.5123	4.6610	4.9614	5.5964	3.5380	3.9624	3.7329
S5	2.8655	3.0492	3.8504	3.0656		1.9100	2.4819	2.4800	1.9297	2.4656	2.7665	3.1363	3.7423	2.7648	3.7444	3.1280
C6	4.0431	4.0769	4.8074	4.6182	1.9100		1.0930	1.0942	2.7801	3.3215	1.5432	2.1747	2.1889	2.4872	3.4627	2.7910
H7	4.9638	5.0789	5.7460	5.4177	2.4819	1.0930		1.7872	3.6222	3.9370	2.2091	2.4230	2.7082	3.4328	4.3057	3.8517
H8	4.3767	4.1290	5.1594	5.0149	2.4800	1.0942	1.7872		3.3810	4.1381	2.1974	3.0759	2.4494	2.9150	3.9301	2.7942
C9	1.5344	2.1789	2.1737	2.1897	1.9297	2.7801	3.6222	3.3810		1.0963	2.5006	2.8037	3.4730	1.5441	2.1851	2.1703
H10	2.1727	3.0847	2.5325	2.5123	2.4656	3.3215	3.9370	4.1381	1.0963		2.8682	2.7369	3.8863	2.1768	2.4396	3.0659
C11	3.8748	4.0945	4.3164	4.6610	2.7665	1.5432	2.2091	2.1974	2.5006	2.8682		1.0985	1.0982	1.5438	2.1993	2.1776
H12	4.2993	4.7516	4.6633	4.9614	3.1363	2.1747	2.4230	3.0759	2.8037	2.7369	1.0985		1.7750	2.1746	2.4895	3.0794
H13	4.7155	4.7968	5.0520	5.5964	3.7423	2.1889	2.7082	2.4494	3.4730	3.8863	1.0982	1.7750		2.1994	2.6058	2.4931
C14	2.5873	2.8422	2.8560	3.5380	2.7648	2.4872	3.4328	2.9150	1.5441	2.1768	1.5438	2.1746	2.1994		1.0988	1.0997
H15	2.9966	3.4109	2.8559	3.9624	3.7444	3.4627	4.3057	3.9301	2.1851	2.4396	2.1993	2.4895	2.6058	1.0988		1.7757
H16	2.6941	2.5145	2.9751	3.7329	3.1280	2.7910	3.8517	2.7942	2.1703	3.0659	2.1776	3.0794	2.4931	1.0997	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.111	C1	C9	H10	110.247
C1	C9	C14	114.376	H2	C1	H3	108.502
H2	C1	H4	108.065	H2	C1	C9	110.729
H3	C1	H4	107.756	H3	C1	C9	110.110
H4	C1	C9	111.568	S5	C6	H7	108.391
S5	C6	H8	108.196	S5	C6	C11	105.990
S5	C9	H10	105.822	S5	C9	C14	104.941
C6	S5	C9	92.777	C6	C11	H12	109.670
C6	C11	H13	110.802	C6	C11	C14	107.352
H7	C6	H8	109.596	H7	C6	C11	112.741
H8	C6	C11	111.719	C9	C14	C11	108.153
C9	C14	H15	110.404	C9	C14	H16	109.196
H10	C9	C14	109.895	C11	C14	H15	111.546
C11	C14	H16	109.781	H12	C11	H13	107.803
H12	C11	C14	109.616	H13	C11	C14	111.593
H15	C14	H16	107.741

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

using model chemistry: B3LYP/LANL2DZ

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	-0.620
2	H	0.214
3	H	0.193
4	H	0.212
5	S	0.125
6	C	-0.630
7	H	0.239
8	H	0.238
9	C	-0.342
10	H	0.240
11	C	-0.337
12	H	0.196
13	H	0.208
14	C	-0.329
15	H	0.206
16	H	0.187

	x	y	z	Total
	-0.420	-2.434	0.146	2.474
CHELPG
AIM
ESP

	x	y	z
x	11.628	-0.241	-0.539
y	-0.241	10.289	0.010
z	-0.539	0.010	7.365

<r²>	188.050
(<r²>)^1/2	13.713

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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