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	hartrees
Energy at 0K	-591.766771
Energy at 298.15K	-591.778834
HF Energy	-591.766771
Nuclear repulsion energy	312.642223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3018	12.73
2	A	3179	3013	6.49
3	A	3164	2999	23.65
4	A	3160	2995	16.49
5	A	3150	2985	13.39
6	A	3129	2966	14.26
7	A	3123	2960	32.79
8	A	3114	2952	9.15
9	A	3104	2942	8.91
10	A	3078	2918	16.56
11	A	1583	1501	11.97
12	A	1572	1490	1.20
13	A	1558	1477	9.89
14	A	1549	1468	6.02
15	A	1541	1460	11.42
16	A	1471	1394	20.87
17	A	1416	1343	2.04
18	A	1381	1309	9.05
19	A	1358	1287	1.24
20	A	1344	1274	5.94
21	A	1299	1231	5.44
22	A	1275	1208	5.68
23	A	1222	1158	4.71
24	A	1187	1125	0.79
25	A	1131	1072	2.50
26	A	1109	1052	1.93
27	A	1073	1017	0.87
28	A	1011	959	1.99
29	A	988	936	0.32
30	A	947	897	1.81
31	A	927	879	4.29
32	A	876	830	1.07
33	A	815	772	2.92
34	A	732	694	5.90
35	A	699	663	2.93
36	A	625	592	1.38
37	A	518	491	0.24
38	A	396	375	0.18
39	A	373	353	0.13
40	A	263	249	0.10
41	A	205	194	0.21
42	A	122	116	2.72

Atom	x (Å)	y (Å)	z (Å)
S1	-1.468	-0.439	-0.261
C2	1.856	-0.330	-0.839
H3	1.147	-0.265	-1.671
H4	2.621	0.443	-0.968
H5	2.346	-1.308	-0.890
C6	-0.034	-1.160	0.647
H7	0.211	-2.134	0.216
H8	-0.303	-1.293	1.698
C9	1.133	-0.159	0.505
H10	1.847	-0.313	1.323
C11	-0.735	1.251	-0.317
H12	-1.484	1.983	-0.005
H13	-0.428	1.479	-1.340
C14	0.480	1.233	0.632
H15	0.137	1.378	1.662
H16	1.184	2.035	0.386

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3754	2.9757	4.2424	3.9616	1.8436	2.4326	2.4339	2.7255	3.6757	1.8430	2.4351	2.4341	2.7175	3.0944	3.6838
C2	3.3754		1.0950	1.0955	1.0952	2.5433	2.6600	3.4674	1.5352	2.1612	3.0802	4.1469	2.9566	2.5495	3.4826	2.7463
H3	2.9757	1.0950		1.7800	1.7703	2.7507	2.8158	3.8087	2.1781	3.0743	2.7708	3.8407	2.3737	2.8271	3.8512	3.0857
H4	4.2424	1.0955	1.7800		1.7747	3.4972	3.7226	4.3214	2.1789	2.5336	3.5133	4.4887	3.2417	2.7876	3.7373	2.5360
H5	3.9616	1.0952	1.7703	1.7747		2.8368	2.5426	3.7031	2.1764	2.4767	4.0462	5.1262	3.9581	3.5010	4.3139	3.7618
C6	1.8436	2.5433	2.7507	3.4972	2.8368		1.0930	1.0931	1.5443	2.1709	2.6895	3.5214	3.3269	2.4478	2.7391	3.4291
H7	2.4326	2.6600	2.8158	3.7226	2.5426	1.0930		1.7799	2.1993	2.6872	3.5552	4.4571	3.9857	3.4037	3.7993	4.2845
H8	2.4339	3.4674	3.8087	4.3214	3.7031	1.0931	1.7799		2.1844	2.3924	3.2739	3.8757	4.1146	2.8514	2.7072	3.8738
C9	2.7255	1.5352	2.1781	2.1789	2.1764	1.5443	2.1993	2.1844		1.0964	2.4805	3.4192	2.9194	1.5430	2.1667	2.1973
H10	3.6757	2.1612	3.0743	2.5336	2.4767	2.1709	2.6872	2.3924	1.0964		3.4352	4.2570	3.9339	2.1765	2.4289	2.6129
C11	1.8430	3.0802	2.7708	3.5133	4.0462	2.6895	3.5552	3.2739	2.4805	3.4352		1.0920	1.0926	1.5412	2.1662	2.1890
H12	2.4351	4.1469	3.8407	4.4887	5.1262	3.5214	4.4571	3.8757	3.4192	4.2570	1.0920		1.7753	2.1954	2.4018	2.6968
H13	2.4341	2.9566	2.3737	3.2417	3.9581	3.3269	3.9857	4.1146	2.9194	3.9339	1.0926	1.7753		2.1844	3.0567	2.4262
C14	2.7175	2.5495	2.8271	2.7876	3.5010	2.4478	3.4037	2.8514	1.5430	2.1765	1.5412	2.1954	2.1844		1.0958	1.0952
H15	3.0944	3.4826	3.8512	3.7373	4.3139	2.7391	3.7993	2.7072	2.1667	2.4289	2.1662	2.4018	3.0567	1.0958		1.7771
H16	3.6838	2.7463	3.0857	2.5360	3.7618	3.4291	4.2845	3.8738	2.1973	2.6129	2.1890	2.6968	2.4262	1.0952	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.173	S1	C6	H8	109.266
S1	C6	C9	106.790	S1	C11	H12	109.459
S1	C11	H13	109.356	S1	C11	C14	106.498
C2	C9	C6	111.359	C2	C9	H10	109.285
C2	C9	C14	111.838	H3	C2	H4	108.701
H3	C2	H5	107.854	H3	C2	C9	110.697
H4	C2	H5	108.214	H4	C2	C9	110.729
H5	C2	C9	110.554	C6	S1	C11	93.696
C6	C9	H10	109.423	C6	C9	C14	104.907
H7	C6	H8	109.010	H7	C6	C9	111.870
H8	C6	C9	110.676	C9	C14	C11	107.082
C9	C14	H15	109.217	C9	C14	H16	111.668
H10	C9	C14	109.944	C11	C14	H15	109.303
C11	C14	H16	111.131	H12	C11	H13	108.713
H12	C11	C14	111.846	H13	C11	C14	110.925
H15	C14	H16	108.404

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

using model chemistry: wB97X-D/3-21G*

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	0.153
2	C	-0.587
3	H	0.227
4	H	0.206
5	H	0.210
6	C	-0.554
7	H	0.238
8	H	0.237
9	C	-0.293
10	H	0.227
11	C	-0.586
12	H	0.243
13	H	0.237
14	C	-0.403
15	H	0.225
16	H	0.221

	x	y	z	Total
	1.991	0.829	0.717	2.273
CHELPG
AIM
ESP

	x	y	z
x	9.692	0.029	0.351
y	0.029	9.480	-0.259
z	0.351	-0.259	8.006

<r²>	193.767
(<r²>)^1/2	13.920

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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