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	hartrees
Energy at 0K	-594.346489
Energy at 298.15K	-594.358167
Nuclear repulsion energy	311.342535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3019	18.67
2	A	3043	3012	25.15
3	A	3043	3011	31.00
4	A	3037	3005	26.40
5	A	3016	2985	32.55
6	A	2994	2963	4.74
7	A	2992	2961	64.60
8	A	2974	2944	36.34
9	A	2969	2938	29.53
10	A	2959	2928	9.60
11	A	1480	1464	8.08
12	A	1471	1456	1.31
13	A	1460	1445	7.88
14	A	1451	1436	3.69
15	A	1440	1425	5.87
16	A	1374	1360	12.48
17	A	1334	1320	4.89
18	A	1301	1288	2.66
19	A	1276	1263	3.25
20	A	1264	1251	8.99
21	A	1223	1210	12.13
22	A	1203	1190	9.02
23	A	1149	1137	1.60
24	A	1107	1095	0.36
25	A	1055	1044	1.91
26	A	1042	1031	1.24
27	A	1016	1006	0.38
28	A	975	965	2.66
29	A	940	930	0.21
30	A	911	902	0.59
31	A	880	871	5.80
32	A	839	830	0.98
33	A	787	779	1.59
34	A	698	690	5.75
35	A	665	658	2.51
36	A	589	583	1.07
37	A	481	476	0.15
38	A	369	365	0.16
39	A	343	339	0.16
40	A	225	223	0.09
41	A	188	186	0.25
42	A	105	104	2.15

Atom	x (Å)	y (Å)	z (Å)
S1	-1.477	-0.448	-0.263
C2	1.895	-0.310	-0.819
H3	1.223	-0.249	-1.690
H4	2.666	0.470	-0.927
H5	2.403	-1.287	-0.866
C6	-0.021	-1.167	0.631
H7	0.224	-2.140	0.181
H8	-0.293	-1.327	1.685
C9	1.128	-0.152	0.499
H10	1.831	-0.300	1.339
C11	-0.747	1.253	-0.316
H12	-1.510	1.980	-0.003
H13	-0.450	1.488	-1.349
C14	0.457	1.229	0.632
H15	0.109	1.367	1.670
H16	1.159	2.049	0.406

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4207	3.0605	4.2947	4.0149	1.8545	2.4404	2.4439	2.7305	3.6788	1.8520	2.4416	2.4455	2.7115	3.0897	3.6919
C2	3.4207		1.1012	1.1016	1.1013	2.5510	2.6720	3.4773	1.5335	2.1593	3.1113	4.1837	3.0021	2.5585	3.4929	2.7583
H3	3.0605	1.1012		1.7825	1.7739	2.7886	2.8414	3.8535	2.1928	3.0894	2.8329	3.9088	2.4352	2.8570	3.8908	3.1103
H4	4.2947	1.1016	1.7825		1.7772	3.5103	3.7415	4.3363	2.1874	2.5347	3.5543	4.5350	3.3044	2.8086	3.7532	2.5573
H5	4.0149	1.1013	1.7739	1.7772		2.8507	2.5629	3.7111	2.1853	2.4825	4.0835	5.1691	4.0084	3.5156	4.3283	3.7801
C6	1.8545	2.5510	2.7886	3.5103	2.8507		1.0998	1.1002	1.5385	2.1636	2.6987	3.5384	3.3395	2.4426	2.7417	3.4325
H7	2.4404	2.6720	2.8414	3.7415	2.5629	1.0998		1.7861	2.2070	2.7037	3.5644	4.4734	3.9943	3.4067	3.8118	4.2975
H8	2.4439	3.4773	3.8535	4.3363	3.7111	1.1002	1.7861		2.1924	2.3844	3.2970	3.9073	4.1417	2.8639	2.7242	3.8910
C9	2.7305	1.5335	2.1928	2.1874	2.1853	1.5385	2.2070	2.1924		1.1054	2.4808	3.4281	2.9313	1.5409	2.1718	2.2026
H10	3.6788	2.1593	3.0894	2.5347	2.4825	2.1636	2.7037	2.3844	1.1054		3.4347	4.2611	3.9525	2.1736	2.4194	2.6147
C11	1.8520	3.1113	2.8329	3.5543	4.0835	2.6987	3.5644	3.2970	2.4808	3.4347		1.0986	1.1002	1.5325	2.1653	2.1879
H12	2.4416	4.1837	3.9088	4.5350	5.1691	3.5384	4.4734	3.9073	3.4281	4.2611	1.0986		1.7824	2.1986	2.4069	2.7008
H13	2.4455	3.0021	2.4352	3.3044	4.0084	3.3395	3.9943	4.1417	2.9313	3.9525	1.1002	1.7824		2.1942	3.0724	2.4461
C14	2.7115	2.5585	2.8570	2.8086	3.5156	2.4426	3.4067	2.8639	1.5409	2.1736	1.5325	2.1986	2.1942		1.1028	1.1032
H15	3.0897	3.4929	3.8908	3.7532	4.3283	2.7417	3.8118	2.7242	2.1718	2.4194	2.1653	2.4069	3.0724	1.1028		1.7789
H16	3.6919	2.7583	3.1103	2.5573	3.7801	3.4325	4.2975	3.8910	2.2026	2.6147	2.1879	2.7008	2.4461	1.1032	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.687	S1	C6	H8	108.924
S1	C6	C9	106.803	S1	C11	H12	108.992
S1	C11	H13	109.197	S1	C11	C14	106.094
C2	C9	C6	112.278	C2	C9	H10	108.739
C2	C9	C14	112.650	H3	C2	H4	108.025
H3	C2	H5	107.291	H3	C2	C9	111.613
H4	C2	H5	107.553	H4	C2	C9	111.156
H5	C2	C9	111.012	C6	S1	C11	93.453
C6	C9	H10	108.735	C6	C9	C14	104.975
H7	C6	H8	108.559	H7	C6	C9	112.487
H8	C6	C9	111.289	C9	C14	C11	107.643
C9	C14	H15	109.347	C9	C14	H16	111.752
H10	C9	C14	109.344	C11	C14	H15	109.417
C11	C14	H16	111.175	H12	C11	H13	108.313
H12	C11	C14	112.309	H13	C11	C14	111.859
H15	C14	H16	107.486

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

using model chemistry: PBEPBE/6-311G*

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	0.103
2	C	-0.627
3	H	0.236
4	H	0.217
5	H	0.221
6	C	-0.557
7	H	0.246
8	H	0.250
9	C	-0.264
10	H	0.218
11	C	-0.573
12	H	0.251
13	H	0.247
14	C	-0.420
15	H	0.230
16	H	0.223

	x	y	z	Total
	1.983	0.822	0.710	2.261
CHELPG
AIM
ESP

	x	y	z
x	11.823	0.180	0.494
y	0.180	11.192	-0.237
z	0.494	-0.237	9.331

<r²>	196.685
(<r²>)^1/2	14.024

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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