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	hartrees
Energy at 0K	-594.282740
Energy at 298.15K	-594.294357
Nuclear repulsion energy	308.731577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3020	23.44
2	A	3063	3012	17.60
3	A	3053	3002	22.75
4	A	3037	2987	33.55
5	A	3026	2976	26.25
6	A	3002	2953	27.50
7	A	2987	2937	24.50
8	A	2983	2934	16.84
9	A	2980	2931	36.83
10	A	2973	2924	12.08
11	A	1482	1458	3.80
12	A	1480	1456	3.62
13	A	1470	1445	5.39
14	A	1462	1438	4.79
15	A	1459	1435	2.32
16	A	1386	1363	3.70
17	A	1348	1326	1.83
18	A	1327	1305	0.48
19	A	1289	1268	0.32
20	A	1270	1249	6.76
21	A	1255	1235	23.94
22	A	1210	1190	4.97
23	A	1171	1151	8.34
24	A	1132	1113	0.34
25	A	1088	1070	0.24
26	A	1052	1035	2.45
27	A	1019	1003	1.95
28	A	1015	999	3.35
29	A	955	939	3.04
30	A	934	919	1.81
31	A	889	875	0.89
32	A	848	834	2.53
33	A	834	820	1.80
34	A	670	659	1.95
35	A	613	603	3.19
36	A	514	506	0.84
37	A	447	439	0.13
38	A	402	396	0.82
39	A	276	272	1.13
40	A	255	251	0.17
41	A	240	236	0.26
42	A	88	86	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.282	0.128	0.216
H2	-2.218	0.011	1.311
H3	-2.867	1.040	-0.007
H4	-2.841	-0.733	-0.187
S5	0.122	-1.304	-0.073
C6	1.677	-0.367	0.293
H7	2.522	-0.845	-0.227
H8	1.873	-0.400	1.378
C9	-0.888	0.233	-0.400
H10	-0.979	0.333	-1.498
C11	1.427	1.072	-0.183
H12	1.586	1.136	-1.275
H13	2.128	1.777	0.298
C14	-0.036	1.390	0.144
H15	-0.365	2.353	-0.289
H16	-0.170	1.455	1.241

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1032	1.1055	1.1029	2.8134	3.9906	4.9219	4.3469	1.5281	2.1626	3.8483	4.2666	4.7095	2.5772	2.9800	2.6965
H2	1.1032		1.7935	1.7847	3.0202	4.0436	5.0566	4.1123	2.1790	3.0869	4.0803	4.7360	4.8000	2.8328	3.3883	2.5068
H3	1.1055	1.7935		1.7823	3.7986	4.7654	5.7129	5.1433	2.1728	2.5069	4.2972	4.6307	5.0581	2.8558	2.8394	3.0000
H4	1.1029	1.7847	1.7823		3.0194	4.5579	5.3642	4.9781	2.1891	2.5139	4.6340	4.9270	5.5883	3.5331	3.9577	3.7361
S5	2.8134	3.0202	3.7986	3.0194		1.8522	2.4484	2.4476	1.8678	2.4334	2.7133	3.0892	3.6957	2.7075	3.6952	3.0699
C6	3.9906	4.0436	4.7654	4.5579	1.8522		1.1018	1.1034	2.7235	3.2787	1.5360	2.1738	2.1909	2.4581	3.4495	2.7619
H7	4.9219	5.0566	5.7129	5.3642	2.4484	1.1018		1.7881	3.5804	3.9064	2.2083	2.4288	2.7033	3.4174	4.3082	3.8333
H8	4.3469	4.1123	5.1433	4.9781	2.4476	1.1034	1.7881		3.3445	4.1162	2.1919	3.0794	2.4439	2.8932	3.9194	2.7627
C9	1.5281	2.1790	2.1728	2.1891	1.8678	2.7235	3.5804	3.3445		1.1058	2.4719	2.7753	3.4598	1.5367	2.1863	2.1687
H10	2.1626	3.0869	2.5069	2.5139	2.4334	3.2787	3.9064	4.1162	1.1058		2.8397	2.6972	3.8687	2.1688	2.4328	3.0685
C11	3.8483	4.0803	4.2972	4.6340	2.7133	1.5360	2.2083	2.1919	2.4719	2.8397		1.1054	1.1048	1.5329	2.2046	2.1743
H12	4.2666	4.7360	4.6307	4.9270	3.0892	2.1738	2.4288	3.0794	2.7753	2.6972	1.1054		1.7834	2.1709	2.5017	3.0856
H13	4.7095	4.8000	5.0581	5.5883	3.6957	2.1909	2.7033	2.4439	3.4598	3.8687	1.1048	1.7834		2.2042	2.6247	2.5056
C14	2.5772	2.8328	2.8558	3.5331	2.7075	2.4581	3.4174	2.8932	1.5367	2.1688	1.5329	2.1709	2.2042		1.1055	1.1070
H15	2.9800	3.3883	2.8394	3.9577	3.6952	3.4495	4.3082	3.9194	2.1863	2.4328	2.2046	2.5017	2.6247	1.1055		1.7849
H16	2.6965	2.5068	3.0000	3.7361	3.0699	2.7619	3.8333	2.7627	2.1687	3.0685	2.1743	3.0856	2.5056	1.1070	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.494	C1	C9	H10	109.339
C1	C9	C14	114.472	H2	C1	H3	108.586
H2	C1	H4	107.993	H2	C1	C9	110.776
H3	C1	H4	107.619	H3	C1	C9	110.148
H4	C1	C9	111.604	S5	C6	H7	109.317
S5	C6	H8	109.169	S5	C6	C11	106.040
S5	C9	H10	107.032	S5	C9	C14	104.947
C6	S5	C9	94.127	C6	C11	H12	109.693
C6	C11	H13	111.072	C6	C11	C14	106.447
H7	C6	H8	108.356	H7	C6	C11	112.654
H8	C6	C11	111.237	C9	C14	C11	107.281
C9	C14	H15	110.617	C9	C14	H16	109.158
H10	C9	C14	109.237	C11	C14	H15	112.343
C11	C14	H16	109.854	H12	C11	H13	107.587
H12	C11	C14	109.679	H13	C11	C14	112.358
H15	C14	H16	107.562

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

using model chemistry: PBEPBEultrafine/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	-0.445
7	H	0.187
8	H	0.185
9	C	-0.258
10	H	0.178
11	C	-0.298
12	H	0.165
13	H	0.160
14	C	-0.287
15	H	0.159
16	H	0.160

	x	y	z	Total
	0.365	2.114	0.017	2.146
CHELPG
AIM
ESP

	x	y	z
x	11.645	-0.127	0.261
y	-0.127	10.568	-0.019
z	0.261	-0.019	8.322

<r²>	205.886
(<r²>)^1/2	14.349

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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