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	hartrees
Energy at 0K	-592.606495
Energy at 298.15K	-592.618275
Nuclear repulsion energy	315.607072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3017	14.35
2	A	3071	3013	7.83
3	A	3067	3009	16.79
4	A	3061	3004	7.19
5	A	3042	2985	17.45
6	A	3007	2951	26.47
7	A	3003	2947	23.70
8	A	2992	2936	25.73
9	A	2986	2930	12.23
10	A	2981	2925	7.19
11	A	1473	1445	7.73
12	A	1462	1435	1.56
13	A	1444	1417	10.46
14	A	1440	1413	5.57
15	A	1427	1400	7.78
16	A	1375	1349	20.81
17	A	1333	1308	4.72
18	A	1303	1279	1.44
19	A	1282	1258	1.98
20	A	1257	1233	4.13
21	A	1223	1200	10.00
22	A	1202	1180	9.75
23	A	1158	1136	1.80
24	A	1098	1077	0.16
25	A	1054	1034	1.28
26	A	1048	1028	1.47
27	A	1020	1001	0.98
28	A	992	974	2.77
29	A	951	933	0.73
30	A	931	913	0.05
31	A	885	868	3.70
32	A	847	831	1.14
33	A	816	800	1.18
34	A	722	708	5.94
35	A	693	680	1.52
36	A	606	595	2.29
37	A	490	480	0.12
38	A	377	370	0.19
39	A	343	336	0.09
40	A	250	245	0.09
41	A	191	188	0.31
42	A	123	121	2.85

Atom	x (Å)	y (Å)	z (Å)
S1	-1.445	-0.426	-0.264
C2	1.808	-0.318	-0.842
H3	1.074	-0.266	-1.667
H4	2.562	0.473	-0.999
H5	2.318	-1.294	-0.919
C6	-0.031	-1.150	0.645
H7	0.207	-2.138	0.214
H8	-0.306	-1.289	1.705
C9	1.116	-0.166	0.495
H10	1.848	-0.332	1.310
C11	-0.701	1.243	-0.312
H12	-1.457	1.992	-0.026
H13	-0.367	1.468	-1.341
C14	0.468	1.202	0.650
H15	0.100	1.320	1.686
H16	1.183	2.022	0.449

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3055	2.8879	4.1718	3.9165	1.8301	2.4265	2.4331	2.6840	3.6512	1.8283	2.4299	2.4310	2.6732	3.0399	3.6613
C2	3.3055		1.1055	1.1041	1.1036	2.5076	2.6439	3.4501	1.5136	2.1528	3.0025	4.0823	2.8581	2.5159	3.4628	2.7447
H3	2.8879	1.1055		1.7907	1.7786	2.7115	2.7922	3.7852	2.1656	3.0772	2.6956	3.7684	2.2781	2.8089	3.8352	3.1185
H4	4.1718	1.1041	1.7907		1.7854	3.4734	3.7194	4.3181	2.1754	2.5476	3.4227	4.4057	3.1122	2.7628	3.7398	2.5296
H5	3.9165	1.1036	1.7786	1.7854		2.8258	2.5398	3.7111	2.1717	2.4727	3.9900	5.0839	3.8747	3.4797	4.3052	3.7622
C6	1.8301	2.5076	2.7115	3.4734	2.8258		1.1037	1.1040	1.5193	2.1550	2.6637	3.5155	3.3035	2.4046	2.6841	3.4022
H7	2.4265	2.6439	2.7922	3.7194	2.5398	1.1037		1.7911	2.1896	2.6749	3.5406	4.4593	3.9687	3.3782	3.7599	4.2792
H8	2.4331	3.4501	3.7852	4.3181	3.7111	1.1040	1.7911		2.1792	2.3903	3.2620	3.8845	4.1091	2.8141	2.6410	3.8417
C9	2.6840	1.5136	2.1656	2.1754	2.1717	1.5193	2.1896	2.1792		1.1077	2.4376	3.3988	2.8708	1.5212	2.1581	2.1894
H10	3.6512	2.1528	3.0772	2.5476	2.4727	2.1550	2.6749	2.3903	1.1077		3.4080	4.2560	3.8955	2.1663	2.4343	2.5935
C11	1.8283	3.0025	2.6956	3.4227	3.9900	2.6637	3.5406	3.2620	2.4376	3.4080		1.1019	1.1046	1.5151	2.1544	2.1759
H12	2.4299	4.0823	3.7684	4.4057	5.0839	3.5155	4.4593	3.8845	3.3988	4.2560	1.1019		1.7867	2.1886	2.4102	2.6825
H13	2.4310	2.8581	2.2781	3.1122	3.8747	3.3035	3.9687	4.1091	2.8708	3.8955	1.1046	1.7867		2.1750	3.0661	2.4311
C14	2.6732	2.5159	2.8089	2.7628	3.4797	2.4046	3.3782	2.8141	1.5212	2.1663	1.5151	2.1886	2.1750		1.1059	1.1059
H15	3.0399	3.4628	3.8352	3.7398	4.3052	2.6841	3.7599	2.6410	2.1581	2.4343	2.1544	2.4102	3.0661	1.1059		1.7869
H16	3.6613	2.7447	3.1185	2.5296	3.7622	3.4022	4.2792	3.8417	2.1894	2.5935	2.1759	2.6825	2.4311	1.1059	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.081	S1	C6	H8	109.548
S1	C6	C9	106.143	S1	C11	H12	109.542
S1	C11	H13	109.481	S1	C11	C14	105.795
C2	C9	C6	111.541	C2	C9	H10	109.445
C2	C9	C14	111.997	H3	C2	H4	108.276
H3	C2	H5	107.245	H3	C2	C9	110.583
H4	C2	H5	107.942	H4	C2	C9	111.450
H5	C2	C9	111.186	C6	S1	C11	93.458
C6	C9	H10	109.231	C6	C9	C14	104.532
H7	C6	H8	108.443	H7	C6	C9	112.214
H8	C6	C9	111.358	C9	C14	C11	106.802
C9	C14	H15	109.450	C9	C14	H16	111.925
H10	C9	C14	109.982	C11	C14	H15	109.581
C11	C14	H16	111.282	H12	C11	H13	108.144
H12	C11	C14	112.551	H13	C11	C14	111.285
H15	C14	H16	107.785

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

using model chemistry: LSDA/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	S	0.072
2	C	-0.536
3	H	0.192
4	H	0.172
5	H	0.177
6	C	-0.469
7	H	0.199
8	H	0.198
9	C	-0.123
10	H	0.165
11	C	-0.480
12	H	0.205
13	H	0.199
14	C	-0.321
15	H	0.178
16	H	0.173

	x	y	z	Total
	1.941	0.792	0.726	2.219
CHELPG
AIM
ESP

	x	y	z
x	10.703	0.070	0.284
y	0.070	10.264	-0.200
z	0.284	-0.200	8.832

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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