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	hartrees
Energy at 0K	-43.095704
Energy at 298.15K	-43.107926
Nuclear repulsion energy	136.106546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3010	33.47
2	A	3292	3004	21.63
3	A	3239	2955	76.47
4	A	3230	2947	81.84
5	A	3226	2943	41.68
6	A	3218	2937	43.23
7	A	3214	2933	20.60
8	A	3175	2897	60.65
9	A	3156	2880	18.24
10	A	3141	2867	40.43
11	A	1646	1502	6.57
12	A	1642	1498	1.14
13	A	1632	1489	7.32
14	A	1622	1480	1.40
15	A	1620	1479	7.02
16	A	1557	1420	10.37
17	A	1502	1371	3.38
18	A	1481	1351	5.99
19	A	1450	1323	5.96
20	A	1421	1297	11.76
21	A	1386	1265	22.77
22	A	1347	1229	2.55
23	A	1298	1184	2.82
24	A	1251	1142	0.11
25	A	1183	1080	1.51
26	A	1164	1062	0.57
27	A	1136	1036	1.13
28	A	1078	984	1.60
29	A	1046	955	0.18
30	A	1005	917	2.02
31	A	977	892	2.74
32	A	922	841	1.04
33	A	842	769	3.07
34	A	760	694	7.42
35	A	709	647	7.29
36	A	640	584	1.45
37	A	520	475	0.17
38	A	397	362	0.11
39	A	377	344	0.33
40	A	237	217	0.12
41	A	195	178	0.36
42	A	115	105	3.83

Atom	x (Å)	y (Å)	z (Å)
S1	1.521	0.972	-0.509
C2	-1.768	-0.167	-0.706
H3	-1.196	-0.127	-1.629
H4	-2.283	-1.123	-0.666
H5	-2.521	0.616	-0.752
C6	-0.061	1.342	0.463
H7	-0.597	2.129	-0.049
H8	0.227	1.686	1.448
C9	-0.863	0.021	0.531
H10	-1.494	0.043	1.417
C11	1.297	-0.901	-0.361
H12	2.238	-1.332	-0.053
H13	1.029	-1.288	-1.334
C14	0.181	-1.114	0.682
H15	0.610	-1.077	1.680
H16	-0.279	-2.090	0.559

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4858	3.1378	4.3460	4.0652	1.8942	2.4571	2.4525	2.7696	3.6967	1.8916	2.4556	2.4559	2.7503	3.1333	3.7094
C2	3.4858		1.0862	1.0873	1.0871	2.5603	2.6589	3.4709	1.5438	2.1507	3.1697	4.2223	3.0778	2.5727	3.4889	2.7413
H3	3.1378	1.0862		1.7610	1.7538	2.7973	2.8183	3.8441	2.1906	3.0653	2.9020	3.9663	2.5275	2.8654	3.8875	3.0794
H4	4.3460	1.0873	1.7610		1.7567	3.5057	3.7145	4.3195	2.1817	2.5143	3.6000	4.5675	3.3830	2.8089	3.7253	2.5402
H5	4.0652	1.0871	1.7538	1.7567		2.8381	2.5466	3.6787	2.1788	2.4670	4.1263	5.1893	4.0702	3.5136	4.3104	3.7502
C6	1.8942	2.5603	2.7973	3.5057	2.8381		1.0809	1.0815	1.5465	2.1564	2.7485	3.5643	3.3674	2.4773	2.7894	3.4406
H7	2.4571	2.6589	2.8183	3.7145	2.5466	1.0809		1.7648	2.2018	2.7027	3.5862	4.4736	3.9965	3.4135	3.8367	4.2743
H8	2.4525	3.4709	3.8441	4.3195	3.6787	1.0815	1.7648		2.1906	2.3795	3.3327	3.9246	4.1505	2.9028	2.7987	3.9122
C9	2.7696	1.5438	2.1906	2.1817	2.1788	1.5465	2.2018	2.1906		1.0880	2.5121	3.4334	2.9619	1.5495	2.1669	2.1910
H10	3.6967	2.1507	3.0653	2.5143	2.4670	2.1564	2.7027	2.3795	1.0880		3.4410	4.2399	3.9630	2.1641	2.3979	2.6003
C11	1.8916	3.1697	2.9020	3.6000	4.1263	2.7485	3.5862	3.3327	2.5121	3.4410		1.0804	1.0808	1.5421	2.1604	2.1785
H12	2.4556	4.2223	3.9663	4.5675	5.1893	3.5643	4.4736	3.9246	3.4334	4.2399	1.0804		1.7622	2.1949	2.3906	2.6991
H13	2.4559	3.0778	2.5275	3.3830	4.0702	3.3674	3.9965	4.1505	2.9619	3.9630	1.0808	1.7622		2.1937	3.0498	2.4366
C14	2.7503	2.5727	2.8654	2.8089	3.5136	2.4773	3.4135	2.9028	1.5495	2.1641	1.5421	2.1949	2.1937		1.0869	1.0866
H15	3.1333	3.4889	3.8875	3.7253	4.3104	2.7894	3.8367	2.7987	2.1669	2.3979	2.1604	2.3906	3.0498	1.0869		1.7535
H16	3.7094	2.7413	3.0794	2.5402	3.7502	3.4406	4.2743	3.9122	2.1910	2.6003	2.1785	2.6991	2.4366	1.0866	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.229	S1	C6	H8	107.867
S1	C6	C9	106.772	S1	C11	H12	108.317
S1	C11	H13	108.314	S1	C11	C14	105.993
C2	C9	C6	111.886	C2	C9	H10	108.371
C2	C9	C14	112.550	H3	C2	H4	108.233
H3	C2	H5	107.602	H3	C2	C9	111.614
H4	C2	H5	107.783	H4	C2	C9	110.840
H5	C2	C9	110.620	C6	S1	C11	93.104
C6	C9	H10	108.622	C6	C9	C14	106.291
H7	C6	H8	109.401	H7	C6	C9	112.658
H8	C6	C9	111.713	C9	C14	C11	108.696
C9	C14	H15	109.300	C9	C14	H16	111.216
H10	C9	C14	109.024	C11	C14	H15	109.300
C11	C14	H16	110.744	H12	C11	H13	109.249
H12	C11	C14	112.450	H13	C11	C14	112.319
H15	C14	H16	107.554

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

using model chemistry: HF/CEP-121G

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	0.217
2	C	-0.500
3	H	0.166
4	H	0.146
5	H	0.148
6	C	-0.586
7	H	0.186
8	H	0.185
9	C	0.022
10	H	0.148
11	C	-0.557
12	H	0.183
13	H	0.181
14	C	-0.242
15	H	0.153
16	H	0.150

	x	y	z	Total
	-1.948	-1.560	1.160	2.752
CHELPG
AIM
ESP

	x	y	z
x	10.729	-0.019	-0.754
y	-0.019	10.795	-0.012
z	-0.754	-0.012	8.912

<r²>	147.447
(<r²>)^1/2	12.143

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

using model chemistry: HF/CEP-121G

States and conformations

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