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	hartrees
Energy at 0K	-594.384069
Energy at 298.15K	-594.395734
Nuclear repulsion energy	312.093514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3021	13.42
2	A	3038	3017	25.93
3	A	3036	3015	29.33
4	A	3033	3012	9.47
5	A	3011	2990	27.83
6	A	2989	2968	5.93
7	A	2986	2966	55.51
8	A	2971	2950	30.91
9	A	2966	2946	26.54
10	A	2954	2934	9.35
11	A	1458	1448	5.50
12	A	1451	1441	1.19
13	A	1440	1430	6.45
14	A	1433	1423	2.32
15	A	1425	1415	5.22
16	A	1357	1348	11.22
17	A	1323	1314	4.29
18	A	1290	1281	2.53
19	A	1265	1256	2.12
20	A	1248	1240	4.83
21	A	1204	1195	4.29
22	A	1186	1178	8.53
23	A	1137	1129	1.28
24	A	1096	1089	0.22
25	A	1042	1035	0.41
26	A	1027	1020	0.87
27	A	1009	1002	0.38
28	A	968	962	1.75
29	A	930	924	0.27
30	A	906	900	0.51
31	A	871	865	2.68
32	A	831	825	0.77
33	A	783	778	1.57
34	A	699	694	4.39
35	A	669	665	1.81
36	A	590	586	0.89
37	A	479	476	0.14
38	A	364	361	0.17
39	A	339	337	0.13
40	A	220	218	0.09
41	A	186	185	0.19
42	A	103	103	2.22

Atom	x (Å)	y (Å)	z (Å)
S1	-1.468	-0.452	-0.264
C2	1.889	-0.310	-0.819
H3	1.212	-0.245	-1.683
H4	2.660	0.466	-0.928
H5	2.388	-1.289	-0.865
C6	-0.019	-1.162	0.636
H7	0.226	-2.135	0.191
H8	-0.293	-1.317	1.689
C9	1.126	-0.148	0.498
H10	1.829	-0.291	1.335
C11	-0.753	1.250	-0.314
H12	-1.519	1.967	0.004
H13	-0.464	1.487	-1.346
C14	0.454	1.231	0.627
H15	0.112	1.374	1.663
H16	1.153	2.048	0.392

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4054	3.0396	4.2805	3.9913	1.8477	2.4313	2.4372	2.7200	3.6678	1.8461	2.4345	2.4364	2.7050	3.0885	3.6805
C2	3.4054		1.0993	1.0994	1.0991	2.5465	2.6675	3.4731	1.5318	2.1555	3.1100	4.1813	3.0074	2.5547	3.4866	2.7513
H3	3.0396	1.0993		1.7810	1.7727	2.7815	2.8388	3.8447	2.1854	3.0811	2.8234	3.8987	2.4332	2.8440	3.8763	3.0925
H4	4.2805	1.0994	1.7810		1.7763	3.5034	3.7337	4.3292	2.1830	2.5266	3.5559	4.5378	3.3135	2.8054	3.7458	2.5526
H5	3.9913	1.0991	1.7727	1.7763		2.8397	2.5507	3.7026	2.1807	2.4797	4.0763	5.1599	4.0086	3.5091	4.3197	3.7730
C6	1.8477	2.5465	2.7815	3.5034	2.8397		1.0977	1.0982	1.5357	2.1596	2.6943	3.5277	3.3384	2.4392	2.7388	3.4260
H7	2.4313	2.6675	2.8388	3.7337	2.5507	1.0977		1.7837	2.2031	2.6982	3.5599	4.4625	3.9947	3.4016	3.8066	4.2891
H8	2.4372	3.4731	3.8447	4.3292	3.7026	1.0982	1.7837		2.1897	2.3834	3.2874	3.8892	4.1349	2.8589	2.7204	3.8847
C9	2.7200	1.5318	2.1854	2.1830	2.1807	1.5357	2.2031	2.1897		1.1027	2.4783	3.4223	2.9326	1.5385	2.1673	2.1980
H10	3.6678	2.1555	3.0811	2.5266	2.4797	2.1596	2.6982	2.3834	1.1027		3.4295	4.2524	3.9508	2.1696	2.4138	2.6106
C11	1.8461	3.1100	2.8234	3.5559	4.0763	2.6943	3.5599	3.2874	2.4783	3.4295		1.0966	1.0982	1.5307	2.1613	2.1839
H12	2.4345	4.1813	3.8987	4.5378	5.1599	3.5277	4.4625	3.8892	3.4223	4.2524	1.0966		1.7799	2.1964	2.4010	2.7015
H13	2.4364	3.0074	2.4332	3.3135	4.0086	3.3384	3.9947	4.1349	2.9326	3.9508	1.0982	1.7799		2.1914	3.0661	2.4396
C14	2.7050	2.5547	2.8440	2.8054	3.5091	2.4392	3.4016	2.8589	1.5385	2.1696	1.5307	2.1964	2.1914		1.1004	1.1008
H15	3.0885	3.4866	3.8763	3.7458	4.3197	2.7388	3.8066	2.7204	2.1673	2.4138	2.1613	2.4010	3.0661	1.1004		1.7763
H16	3.6805	2.7513	3.0925	2.5526	3.7730	3.4260	4.2891	3.8847	2.1980	2.6106	2.1839	2.7015	2.4396	1.1008	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.576	S1	C6	H8	108.981
S1	C6	C9	106.654	S1	C11	H12	108.970
S1	C11	H13	109.031	S1	C11	C14	106.088
C2	C9	C6	112.236	C2	C9	H10	108.719
C2	C9	C14	112.628	H3	C2	H4	108.194
H3	C2	H5	107.476	H3	C2	C9	111.262
H4	C2	H5	107.792	H4	C2	C9	111.063
H5	C2	C9	110.898	C6	S1	C11	93.677
C6	C9	H10	108.770	C6	C9	C14	105.018
H7	C6	H8	108.637	H7	C6	C9	112.505
H8	C6	C9	111.389	C9	C14	C11	107.704
C9	C14	H15	109.307	C9	C14	H16	111.704
H10	C9	C14	109.356	C11	C14	H15	109.375
C11	C14	H16	111.124	H12	C11	H13	108.383
H12	C11	C14	112.389	H13	C11	C14	111.890
H15	C14	H16	107.603

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.139
2	C	-0.286
3	H	0.104
4	H	0.090
5	H	0.092
6	C	-0.132
7	H	0.089
8	H	0.102
9	C	-0.057
10	H	0.074
11	C	-0.158
12	H	0.100
13	H	0.100
14	C	-0.144
15	H	0.087
16	H	0.078

	x	y	z	Total
	1.794	0.766	0.696	2.071
CHELPG
AIM
ESP

	x	y	z
x	12.341	0.074	0.371
y	0.074	11.830	-0.229
z	0.371	-0.229	10.069

<r²>	195.573
(<r²>)^1/2	13.985

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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