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	hartrees
Energy at 0K	-594.282786
Energy at 298.15K	-594.294411
Nuclear repulsion energy	308.742285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3027	23.49
2	A	3063	3019	17.64
3	A	3054	3010	22.82
4	A	3038	2995	33.36
5	A	3026	2983	26.34
6	A	3003	2960	27.59
7	A	2987	2945	24.10
8	A	2984	2941	17.47
9	A	2981	2938	35.95
10	A	2973	2931	12.49
11	A	1482	1461	3.08
12	A	1480	1459	4.41
13	A	1469	1448	5.64
14	A	1463	1442	4.14
15	A	1459	1438	2.73
16	A	1387	1367	3.67
17	A	1348	1329	1.83
18	A	1327	1308	0.50
19	A	1289	1271	0.31
20	A	1270	1252	6.72
21	A	1255	1237	24.17
22	A	1210	1193	4.86
23	A	1172	1155	8.37
24	A	1133	1117	0.34
25	A	1088	1072	0.21
26	A	1052	1037	2.49
27	A	1021	1006	1.63
28	A	1016	1001	3.57
29	A	954	940	2.99
30	A	935	921	1.84
31	A	890	877	0.89
32	A	850	838	2.47
33	A	835	823	1.86
34	A	672	662	1.91
35	A	614	605	3.19
36	A	514	506	0.83
37	A	447	440	0.14
38	A	402	397	0.84
39	A	276	272	1.16
40	A	254	250	0.19
41	A	237	234	0.21
42	A	94	93	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	0.129	0.212
H2	-2.224	0.011	1.307
H3	-2.866	1.041	-0.013
H4	-2.841	-0.732	-0.194
S5	0.121	-1.304	-0.070
C6	1.679	-0.367	0.287
H7	2.521	-0.844	-0.240
H8	1.883	-0.403	1.371
C9	-0.887	0.233	-0.399
H10	-0.974	0.335	-1.497
C11	1.426	1.073	-0.184
H12	1.580	1.140	-1.277
H13	2.129	1.778	0.296
C14	-0.036	1.389	0.150
H15	-0.367	2.353	-0.278
H16	-0.168	1.446	1.247

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1033	1.1055	1.1028	2.8132	3.9943	4.9228	4.3570	1.5281	2.1628	3.8484	4.2621	4.7111	2.5773	2.9771	2.6996
H2	1.1033		1.7935	1.7849	3.0205	4.0520	5.0635	4.1280	2.1793	3.0872	4.0837	4.7352	4.8054	2.8328	3.3836	2.5091
H3	1.1055	1.7935		1.7823	3.7981	4.7678	5.7119	5.1528	2.1725	2.5063	4.2959	4.6234	5.0585	2.8560	2.8356	3.0063
H4	1.1028	1.7849	1.7823		3.0193	4.5603	5.3633	4.9870	2.1891	2.5143	4.6332	4.9214	5.5889	3.5330	3.9558	3.7380
S5	2.8132	3.0205	3.7981	3.0193		1.8529	2.4495	2.4475	1.8674	2.4335	2.7142	3.0916	3.6959	2.7061	3.6953	3.0632
C6	3.9943	4.0520	4.7678	4.5603	1.8529		1.1018	1.1034	2.7231	3.2731	1.5360	2.1738	2.1909	2.4582	3.4498	2.7604
H7	4.9228	5.0635	5.7119	5.3633	2.4495	1.1018		1.7879	3.5775	3.8966	2.2085	2.4283	2.7043	3.4169	4.3082	3.8322
H8	4.3570	4.1280	5.1528	4.9870	2.4475	1.1034	1.7879		3.3478	4.1144	2.1921	3.0792	2.4433	2.8951	3.9206	2.7636
C9	1.5281	2.1793	2.1725	2.1891	1.8674	2.7231	3.5775	3.3478		1.1058	2.4701	2.7708	3.4587	1.5364	2.1863	2.1684
H10	2.1628	3.0872	2.5063	2.5143	2.4335	3.2731	3.8966	4.1144	1.1058		2.8334	2.6867	3.8629	2.1683	2.4350	3.0689
C11	3.8484	4.0837	4.2959	4.6332	2.7142	1.5360	2.2085	2.1921	2.4701	2.8334		1.1053	1.1048	1.5327	2.2046	2.1744
H12	4.2621	4.7352	4.6234	4.9214	3.0916	2.1738	2.4283	3.0792	2.7708	2.6867	1.1053		1.7836	2.1700	2.5018	3.0853
H13	4.7111	4.8054	5.0585	5.5889	3.6959	2.1909	2.7043	2.4433	3.4587	3.8629	1.1048	1.7836		2.2044	2.6242	2.5074
C14	2.5773	2.8328	2.8560	3.5330	2.7061	2.4582	3.4169	2.8951	1.5364	2.1683	1.5327	2.1700	2.2044		1.1055	1.1070
H15	2.9771	3.3836	2.8356	3.9558	3.6953	3.4498	4.3082	3.9206	2.1863	2.4350	2.2046	2.5018	2.6242	1.1055		1.7853
H16	2.6996	2.5091	3.0063	3.7380	3.0632	2.7604	3.8322	2.7636	2.1684	3.0689	2.1744	3.0853	2.5074	1.1070	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.502	C1	C9	H10	109.348
C1	C9	C14	114.492	H2	C1	H3	108.581
H2	C1	H4	108.009	H2	C1	C9	110.793
H3	C1	H4	107.623	H3	C1	C9	110.123
H4	C1	C9	111.597	S5	C6	H7	109.347
S5	C6	H8	109.126	S5	C6	C11	106.053
S5	C9	H10	107.063	S5	C9	C14	104.898
C6	S5	C9	94.102	C6	C11	H12	109.689
C6	C11	H13	111.073	C6	C11	C14	106.455
H7	C6	H8	108.343	H7	C6	C11	112.659
H8	C6	C11	111.244	C9	C14	C11	107.189
C9	C14	H15	110.643	C9	C14	H16	109.154
H10	C9	C14	109.217	C11	C14	H15	112.356
C11	C14	H16	109.874	H12	C11	H13	107.610
H12	C11	C14	109.623	H13	C11	C14	112.385
H15	C14	H16	107.600

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

using model chemistry: PBEPBE/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
1	C	-0.480
2	H	0.172
3	H	0.159
4	H	0.172
5	S	0.070
6	C	-0.446
7	H	0.187
8	H	0.185
9	C	-0.258
10	H	0.177
11	C	-0.298
12	H	0.165
13	H	0.160
14	C	-0.287
15	H	0.158
16	H	0.160

	x	y	z	Total
	0.367	2.114	0.009	2.146
CHELPG
AIM
ESP

	x	y	z
x	11.647	-0.126	0.258
y	-0.126	10.567	-0.022
z	0.258	-0.022	8.320

<r²>	205.898
(<r²>)^1/2	14.349

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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