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	hartrees
Energy at 0K	-592.640152
Energy at 298.15K	-592.651898
Nuclear repulsion energy	315.442555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3030	11.59
2	A	3064	3029	9.95
3	A	3057	3022	5.94
4	A	3053	3018	14.61
5	A	3035	3001	16.85
6	A	2997	2964	31.03
7	A	2991	2957	25.64
8	A	2984	2950	24.91
9	A	2975	2941	5.19
10	A	2968	2935	17.50
11	A	1415	1399	6.79
12	A	1410	1395	1.20
13	A	1389	1374	8.14
14	A	1386	1371	10.17
15	A	1377	1361	8.12
16	A	1335	1320	16.87
17	A	1296	1281	7.18
18	A	1271	1257	1.81
19	A	1251	1237	1.89
20	A	1219	1206	2.37
21	A	1192	1179	3.94
22	A	1170	1157	10.18
23	A	1135	1122	1.01
24	A	1068	1056	0.12
25	A	1031	1019	0.55
26	A	1024	1012	0.92
27	A	997	986	0.83
28	A	977	966	2.66
29	A	932	921	0.75
30	A	917	907	0.07
31	A	865	855	2.58
32	A	832	823	1.19
33	A	806	797	1.22
34	A	713	705	5.63
35	A	684	676	1.25
36	A	599	593	1.71
37	A	485	480	0.17
38	A	373	369	0.22
39	A	342	338	0.13
40	A	240	238	0.04
41	A	186	184	0.17
42	A	121	120	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	-1.445	-0.426	-0.263
C2	1.803	-0.319	-0.844
H3	1.060	-0.277	-1.666
H4	2.551	0.480	-1.008
H5	2.322	-1.293	-0.919
C6	-0.028	-1.152	0.647
H7	0.208	-2.139	0.206
H8	-0.307	-1.292	1.709
C9	1.116	-0.167	0.495
H10	1.850	-0.330	1.312
C11	-0.700	1.246	-0.311
H12	-1.462	1.991	-0.016
H13	-0.371	1.471	-1.344
C14	0.471	1.202	0.648
H15	0.106	1.324	1.687
H16	1.192	2.020	0.442

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3013	2.8746	4.1650	3.9209	1.8338	2.4270	2.4356	2.6835	3.6538	1.8314	2.4293	2.4333	2.6747	3.0450	3.6650
C2	3.3013		1.1087	1.1070	1.1065	2.5041	2.6381	3.4519	1.5131	2.1572	3.0001	4.0840	2.8607	2.5129	3.4626	2.7384
H3	2.8746	1.1087		1.7974	1.7843	2.7013	2.7743	3.7794	2.1646	3.0818	2.6936	3.7714	2.2824	2.8089	3.8365	3.1207
H4	4.1650	1.1070	1.7974		1.7904	3.4725	3.7183	4.3234	2.1770	2.5561	3.4126	4.4013	3.1045	2.7554	3.7365	2.5148
H5	3.9209	1.1065	1.7843	1.7904		2.8276	2.5395	3.7171	2.1735	2.4760	3.9942	5.0909	3.8832	3.4798	4.3076	3.7560
C6	1.8338	2.5041	2.7013	3.4725	2.8276		1.1067	1.1067	1.5178	2.1560	2.6686	3.5173	3.3113	2.4069	2.6892	3.4046
H7	2.4270	2.6381	2.7743	3.7183	2.5395	1.1067		1.8005	2.1907	2.6823	3.5435	4.4605	3.9721	3.3810	3.7681	4.2803
H8	2.4356	3.4519	3.7794	4.3234	3.7171	1.1067	1.8005		2.1824	2.3951	3.2670	3.8833	4.1179	2.8196	2.6479	3.8490
C9	2.6835	1.5131	2.1646	2.1770	2.1735	1.5178	2.1907	2.1824		1.1106	2.4380	3.3999	2.8772	1.5208	2.1595	2.1883
H10	3.6538	2.1572	3.0818	2.5561	2.4760	2.1560	2.6823	2.3951	1.1106		3.4091	4.2564	3.9033	2.1654	2.4325	2.5902
C11	1.8314	3.0001	2.6936	3.4126	3.9942	2.6686	3.5435	3.2670	2.4380	3.4091		1.1049	1.1076	1.5144	2.1560	2.1782
H12	2.4293	4.0840	3.7714	4.4013	5.0909	3.5173	4.4605	3.8833	3.3999	4.2564	1.1049		1.7951	2.1907	2.4091	2.6930
H13	2.4333	2.8607	2.2824	3.1045	3.8832	3.3113	3.9721	4.1179	2.8772	3.9033	1.1076	1.7951		2.1798	3.0726	2.4365
C14	2.6747	2.5129	2.8089	2.7554	3.4798	2.4069	3.3810	2.8196	1.5208	2.1654	1.5144	2.1907	2.1798		1.1086	1.1088
H15	3.0450	3.4626	3.8365	3.7365	4.3076	2.6892	3.7681	2.6479	2.1595	2.4325	2.1560	2.4091	3.0726	1.1086		1.7927
H16	3.6650	2.7384	3.1207	2.5148	3.7560	3.4046	4.2803	3.8490	2.1883	2.5902	2.1782	2.6930	2.4365	1.1088	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.723	S1	C6	H8	109.349
S1	C6	C9	106.005	S1	C11	H12	109.135
S1	C11	H13	109.292	S1	C11	C14	105.765
C2	C9	C6	111.425	C2	C9	H10	109.659
C2	C9	C14	111.846	H3	C2	H4	108.427
H3	C2	H5	107.309	H3	C2	C9	110.354
H4	C2	H5	107.968	H4	C2	C9	111.444
H5	C2	C9	111.192	C6	S1	C11	93.453
C6	C9	H10	109.247	C6	C9	C14	104.770
H7	C6	H8	108.877	H7	C6	C9	112.228
H8	C6	C9	111.565	C9	C14	C11	106.885
C9	C14	H15	109.431	C9	C14	H16	111.686
H10	C9	C14	109.774	C11	C14	H15	109.594
C11	C14	H16	111.334	H12	C11	H13	108.456
H12	C11	C14	112.582	H13	C11	C14	111.533
H15	C14	H16	107.897

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: LSDA/aug-cc-pVDZ

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	S	0.308
2	C	0.720
3	H	-0.149
4	H	-0.226
5	H	-0.239
6	C	0.576
7	H	-0.285
8	H	-0.332
9	C	0.039
10	H	-0.510
11	C	0.367
12	H	-0.259
13	H	-0.294
14	C	1.011
15	H	-0.371
16	H	-0.355

	x	y	z	Total
	1.855	0.749	0.733	2.131
CHELPG
AIM
ESP

	x	y	z
x	13.199	0.118	0.192
y	0.118	12.528	-0.157
z	0.192	-0.157	11.221

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)