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	hartrees
Energy at 0K	-594.636518
Energy at 298.15K	-594.648316
Nuclear repulsion energy	310.516220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3009	27.76
2	A	3142	3006	16.61
3	A	3128	2992	25.65
4	A	3115	2981	34.88
5	A	3104	2970	26.61
6	A	3083	2949	28.47
7	A	3064	2931	13.56
8	A	3064	2931	25.57
9	A	3055	2922	44.92
10	A	3051	2918	7.97
11	A	1529	1463	1.57
12	A	1523	1457	6.28
13	A	1514	1448	6.00
14	A	1509	1444	4.22
15	A	1505	1440	3.28
16	A	1434	1371	4.12
17	A	1395	1334	1.57
18	A	1372	1312	0.50
19	A	1333	1276	0.19
20	A	1317	1260	5.50
21	A	1299	1243	26.23
22	A	1251	1197	4.69
23	A	1214	1161	6.55
24	A	1171	1120	0.48
25	A	1121	1073	0.10
26	A	1088	1041	2.45
27	A	1050	1004	3.94
28	A	1049	1003	1.39
29	A	983	941	3.16
30	A	964	922	2.09
31	A	913	874	0.86
32	A	875	837	2.51
33	A	859	821	1.88
34	A	700	670	1.94
35	A	642	614	2.97
36	A	529	506	0.78
37	A	461	441	0.09
38	A	413	395	0.76
39	A	284	272	1.09
40	A	257	246	0.16
41	A	242	231	0.21
42	A	94	90	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.273	0.128	0.209
H2	-2.218	0.010	1.297
H3	-2.849	1.036	-0.014
H4	-2.828	-0.725	-0.196
S5	0.119	-1.295	-0.068
C6	1.670	-0.369	0.282
H7	2.503	-0.842	-0.246
H8	1.878	-0.409	1.357
C9	-0.881	0.229	-0.397
H10	-0.968	0.331	-1.486
C11	1.421	1.068	-0.180
H12	1.579	1.139	-1.264
H13	2.118	1.764	0.302
C14	-0.036	1.382	0.149
H15	-0.362	2.339	-0.279
H16	-0.167	1.444	1.238

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0954	1.0975	1.0951	2.7977	3.9753	4.8953	4.3402	1.5225	2.1497	3.8319	4.2463	4.6866	2.5660	2.9628	2.6878
H2	1.0954		1.7802	1.7721	3.0041	4.0355	5.0388	4.1171	2.1692	3.0678	4.0671	4.7165	4.7813	2.8221	3.3693	2.5029
H3	1.0975	1.7802		1.7698	3.7745	4.7419	5.6770	5.1294	2.1619	2.4911	4.2739	4.6024	5.0301	2.8398	2.8207	2.9877
H4	1.0951	1.7721	1.7698		3.0044	4.5369	5.3324	4.9651	2.1776	2.4978	4.6113	4.9021	5.5585	3.5149	3.9333	3.7198
S5	2.7977	3.0041	3.7745	3.0044		1.8394	2.4331	2.4303	1.8522	2.4160	2.6995	3.0798	3.6721	2.6903	3.6713	3.0474
C6	3.9753	4.0355	4.7419	4.5369	1.8394		1.0937	1.0951	2.7064	3.2519	1.5299	2.1623	2.1796	2.4485	3.4319	2.7525
H7	4.8953	5.0388	5.6770	5.3324	2.4331	1.0937		1.7738	3.5524	3.8680	2.1955	2.4117	2.6901	3.3982	4.2809	3.8152
H8	4.3402	4.1171	5.1294	4.9651	2.4303	1.0951	1.7738		3.3304	4.0898	2.1798	3.0586	2.4270	2.8861	3.9042	2.7622
C9	1.5225	2.1692	2.1619	2.1776	1.8522	2.7064	3.5524	3.3304		1.0973	2.4591	2.7617	3.4398	1.5301	2.1754	2.1579
H10	2.1497	3.0678	2.4911	2.4978	2.4160	3.2519	3.8680	4.0898	1.0973		2.8201	2.6806	3.8430	2.1555	2.4194	3.0493
C11	3.8319	4.0671	4.2739	4.6113	2.6995	1.5299	2.1955	2.1798	2.4591	2.8201		1.0973	1.0967	1.5263	2.1921	2.1624
H12	4.2463	4.7165	4.6024	4.9021	3.0798	2.1623	2.4117	3.0586	2.7617	2.6806	1.0973		1.7701	2.1588	2.4848	3.0659
H13	4.6866	4.7813	5.0301	5.5585	3.6721	2.1796	2.6901	2.4270	3.4398	3.8430	1.0967	1.7701		2.1921	2.6110	2.4897
C14	2.5660	2.8221	2.8398	3.5149	2.6903	2.4485	3.3982	2.8861	1.5301	2.1555	1.5263	2.1588	2.1921		1.0974	1.0987
H15	2.9628	3.3693	2.8207	3.9333	3.6713	3.4319	4.2809	3.9042	2.1754	2.4194	2.1921	2.4848	2.6110	1.0974		1.7719
H16	2.6878	2.5029	2.9877	3.7198	3.0474	2.7525	3.8152	2.7622	2.1579	3.0493	2.1624	3.0659	2.4897	1.0987	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.621	C1	C9	H10	109.200
C1	C9	C14	114.400	H2	C1	H3	108.548
H2	C1	H4	107.998	H2	C1	C9	110.853
H3	C1	H4	107.640	H3	C1	C9	110.144
H4	C1	C9	111.542	S5	C6	H7	109.460
S5	C6	H8	109.182	S5	C6	C11	106.131
S5	C9	H10	107.200	S5	C9	C14	104.985
C6	S5	C9	94.298	C6	C11	H12	109.683
C6	C11	H13	111.090	C6	C11	C14	106.485
H7	C6	H8	108.262	H7	C6	C11	112.552
H8	C6	C11	111.197	C9	C14	C11	107.138
C9	C14	H15	110.699	C9	C14	H16	109.241
H10	C9	C14	109.135	C11	C14	H15	112.310
C11	C14	H16	109.857	H12	C11	H13	107.564
H12	C11	C14	109.658	H13	C11	C14	112.356
H15	C14	H16	107.576

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

using model chemistry: B3PW91/6-31G*

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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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	ESP
1	C	-0.506	-0.515
2	H	0.182	0.126
3	H	0.169	0.116
4	H	0.182	0.175
5	S	0.081	-0.327
6	C	-0.472	-0.052
7	H	0.199	0.107
8	H	0.196	0.101
9	C	-0.282	0.265
10	H	0.191	0.037
11	C	-0.323	-0.309
12	H	0.177	0.116
13	H	0.174	0.114
14	C	-0.313	-0.098
15	H	0.172	0.060
16	H	0.173	0.086

	x	y	z	Total
	0.378	2.137	0.007	2.170
CHELPG
AIM
ESP	0.380	2.136	-0.011	2.169

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	203.887
(<r²>)^1/2	14.279

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

using model chemistry: B3PW91/6-31G*

States and conformations

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