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	hartrees
Energy at 0K	-594.766394
Energy at 298.15K	-594.778212
Nuclear repulsion energy	313.241236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3004	24.04
2	A	3138	3003	17.61
3	A	3122	2988	26.39
4	A	3112	2978	34.98
5	A	3101	2968	28.98
6	A	3080	2947	26.83
7	A	3062	2931	10.60
8	A	3062	2930	26.61
9	A	3051	2920	41.61
10	A	3047	2916	10.36
11	A	1501	1437	1.22
12	A	1497	1432	6.01
13	A	1487	1423	6.66
14	A	1483	1420	5.35
15	A	1479	1415	3.13
16	A	1408	1347	4.76
17	A	1380	1321	1.69
18	A	1358	1299	0.57
19	A	1321	1265	0.43
20	A	1299	1244	2.45
21	A	1284	1229	18.51
22	A	1238	1185	3.73
23	A	1202	1151	6.92
24	A	1165	1115	0.53
25	A	1113	1065	0.32
26	A	1076	1029	1.68
27	A	1048	1003	1.09
28	A	1040	996	3.34
29	A	971	929	2.24
30	A	961	920	1.69
31	A	915	876	0.86
32	A	864	827	0.80
33	A	857	820	2.53
34	A	708	678	1.44
35	A	651	623	2.42
36	A	521	498	0.57
37	A	457	438	0.09
38	A	404	387	0.55
39	A	279	267	0.88
40	A	252	241	0.17
41	A	235	225	0.09
42	A	95	91	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.257	0.126	0.204
H2	-2.196	0.007	1.284
H3	-2.832	1.026	-0.016
H4	-2.803	-0.723	-0.199
S5	0.116	-1.279	-0.067
C6	1.657	-0.368	0.282
H7	2.482	-0.846	-0.239
H8	1.858	-0.402	1.350
C9	-0.872	0.231	-0.396
H10	-0.951	0.337	-1.478
C11	1.410	1.055	-0.187
H12	1.548	1.114	-1.267
H13	2.109	1.750	0.275
C14	-0.032	1.367	0.158
H15	-0.360	2.325	-0.245
H16	-0.154	1.403	1.242

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0883	1.0902	1.0877	2.7710	3.9455	4.8572	4.3036	1.5128	2.1391	3.8023	4.1965	4.6587	2.5472	2.9386	2.6703
H2	1.0883		1.7695	1.7608	2.9710	3.9993	4.9932	4.0753	2.1511	3.0472	4.0331	4.6636	4.7534	2.7927	3.3294	2.4743
H3	1.0902	1.7695		1.7590	3.7425	4.7100	5.6381	5.0892	2.1494	2.4797	4.2453	4.5556	5.0026	2.8258	2.8025	2.9829
H4	1.0877	1.7608	1.7590		2.9752	4.5003	5.2867	4.9222	2.1636	2.4880	4.5732	4.8426	5.5208	3.4894	3.9075	3.6905
S5	2.7710	2.9710	3.7425	2.9752		1.8230	2.4106	2.4098	1.8338	2.3960	2.6707	3.0356	3.6418	2.6593	3.6395	2.9967
C6	3.9455	3.9993	4.7100	4.5003	1.8230		1.0860	1.0876	2.6857	3.2246	1.5190	2.1469	2.1665	2.4251	3.4059	2.7096
H7	4.8572	4.9932	5.6381	5.2867	2.4106	1.0860		1.7641	3.5254	3.8366	2.1829	2.4024	2.6727	3.3727	4.2578	3.7685
H8	4.3036	4.0753	5.0892	4.9222	2.4098	1.0876	1.7641		3.3015	4.0541	2.1653	3.0407	2.4195	2.8503	3.8604	2.7055
C9	1.5128	2.1511	2.1494	2.1636	1.8338	2.6857	3.5254	3.3015		1.0899	2.4348	2.7188	3.4126	1.5176	2.1615	2.1390
H10	2.1391	3.0472	2.4797	2.4880	2.3960	3.2246	3.8366	4.0541	1.0899		2.7852	2.6258	3.7999	2.1409	2.4133	3.0289
C11	3.8023	4.0331	4.2453	4.5732	2.6707	1.5190	2.1829	2.1653	2.4348	2.7852		1.0900	1.0892	1.5154	2.1789	2.1473
H12	4.1965	4.6636	4.5556	4.8426	3.0356	2.1469	2.4024	3.0407	2.7188	2.6258	1.0900		1.7599	2.1427	2.4793	3.0457
H13	4.6587	4.7534	5.0026	5.5208	3.6418	2.1665	2.6727	2.4195	3.4126	3.7999	1.0892	1.7599		2.1788	2.5878	2.4858
C14	2.5472	2.7927	2.8258	3.4894	2.6593	2.4251	3.3727	2.8503	1.5176	2.1409	1.5154	2.1427	2.1788		1.0901	1.0917
H15	2.9386	3.3294	2.8025	3.9075	3.6395	3.4059	4.2578	3.8604	2.1615	2.4133	2.1789	2.4793	2.5878	1.0901		1.7623
H16	2.6703	2.4743	2.9829	3.6905	2.9967	2.7096	3.7685	2.7055	2.1390	3.0289	2.1473	3.0457	2.4858	1.0917	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.425	C1	C9	H10	109.468
C1	C9	C14	114.397	H2	C1	H3	108.633
H2	C1	H4	108.032	H2	C1	C9	110.518
H3	C1	H4	107.733	H3	C1	C9	110.264
H4	C1	C9	111.557	S5	C6	H7	109.296
S5	C6	H8	109.152	S5	C6	C11	105.739
S5	C9	H10	107.324	S5	C9	C14	104.632
C6	S5	C9	94.520	C6	C11	H12	109.652
C6	C11	H13	111.259	C6	C11	C14	106.108
H7	C6	H8	108.506	H7	C6	C11	112.799
H8	C6	C11	111.267	C9	C14	C11	106.792
C9	C14	H15	110.912	C9	C14	H16	109.033
H10	C9	C14	109.287	C11	C14	H15	112.475
C11	C14	H16	109.839	H12	C11	H13	107.716
H12	C11	C14	109.568	H13	C11	C14	112.523
H15	C14	H16	107.758

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

using model chemistry: B1B95/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	-0.359
2	H	0.122
3	H	0.114
4	H	0.129
5	S	-0.137
6	C	-0.196
7	H	0.126
8	H	0.129
9	C	-0.081
10	H	0.137
11	C	-0.245
12	H	0.126
13	H	0.118
14	C	-0.221
15	H	0.117
16	H	0.121

	x	y	z	Total
	0.366	1.974	-0.014	2.008
CHELPG
AIM
ESP

	x	y	z
x	12.778	-0.086	0.226
y	-0.086	11.472	-0.050
z	0.226	-0.050	9.061

<r²>	201.011
(<r²>)^1/2	14.178

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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