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	hartrees
Energy at 0K	-594.634373
Energy at 298.15K	-594.646228
Nuclear repulsion energy	312.659758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3008	15.34
2	A	3138	3002	27.94
3	A	3137	3001	18.59
4	A	3130	2995	24.11
5	A	3110	2976	26.05
6	A	3088	2954	10.58
7	A	3084	2951	52.11
8	A	3065	2933	34.28
9	A	3057	2924	24.89
10	A	3051	2919	8.84
11	A	1536	1470	6.23
12	A	1531	1465	1.52
13	A	1518	1453	6.00
14	A	1511	1446	3.57
15	A	1502	1437	4.13
16	A	1435	1373	10.66
17	A	1386	1326	5.64
18	A	1358	1299	1.00
19	A	1332	1275	3.76
20	A	1312	1255	6.13
21	A	1274	1219	13.27
22	A	1249	1195	4.93
23	A	1196	1144	2.20
24	A	1151	1101	0.15
25	A	1093	1046	1.08
26	A	1082	1035	1.12
27	A	1053	1007	0.44
28	A	1008	965	1.82
29	A	973	931	0.22
30	A	943	902	0.43
31	A	912	873	3.22
32	A	866	829	1.12
33	A	811	776	1.54
34	A	730	698	5.26
35	A	700	670	2.51
36	A	615	588	1.05
37	A	497	475	0.10
38	A	378	361	0.14
39	A	352	337	0.14
40	A	233	223	0.09
41	A	196	187	0.31
42	A	111	106	2.69

Atom	x (Å)	y (Å)	z (Å)
S1	-1.468	-0.450	-0.262
C2	1.894	-0.308	-0.814
H3	1.227	-0.241	-1.681
H4	2.664	0.466	-0.915
H5	2.393	-1.283	-0.856
C6	-0.022	-1.162	0.628
H7	0.228	-2.130	0.184
H8	-0.289	-1.323	1.677
C9	1.123	-0.147	0.498
H10	1.821	-0.294	1.334
C11	-0.754	1.245	-0.315
H12	-1.513	1.967	-0.000
H13	-0.462	1.483	-1.342
C14	0.452	1.228	0.626
H15	0.109	1.369	1.659
H16	1.146	2.046	0.393

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4093	3.0529	4.2817	3.9936	1.8411	2.4287	2.4314	2.7173	3.6592	1.8394	2.4312	2.4322	2.7000	3.0798	3.6723
C2	3.4093		1.0959	1.0963	1.0960	2.5443	2.6630	3.4637	1.5295	2.1490	3.1095	4.1758	3.0058	2.5512	3.4797	2.7482
H3	3.0529	1.0959		1.7749	1.7671	2.7813	2.8365	3.8399	2.1835	3.0735	2.8284	3.8996	2.4374	2.8428	3.8725	3.0881
H4	4.2817	1.0963	1.7749		1.7707	3.4982	3.7257	4.3168	2.1780	2.5188	3.5561	4.5308	3.3143	2.8008	3.7366	2.5511
H5	3.9936	1.0960	1.7671	1.7707		2.8362	2.5468	3.6892	2.1759	2.4704	4.0721	5.1519	4.0042	3.5022	4.3095	3.7673
C6	1.8411	2.5443	2.7813	3.4982	2.8362		1.0944	1.0950	1.5352	2.1559	2.6858	3.5219	3.3269	2.4359	2.7359	3.4209
H7	2.4287	2.6630	2.8365	3.7257	2.5468	1.0944		1.7747	2.1987	2.6898	3.5501	4.4553	3.9828	3.3947	3.7995	4.2806
H8	2.4314	3.4637	3.8399	4.3168	3.6892	1.0950	1.7747		2.1834	2.3726	3.2823	3.8898	4.1253	2.8563	2.7212	3.8796
C9	2.7173	1.5295	2.1835	2.1780	2.1759	1.5352	2.1987	2.1834		1.0989	2.4742	3.4154	2.9252	1.5354	2.1621	2.1952
H10	3.6592	2.1490	3.0735	2.5188	2.4704	2.1559	2.6898	2.3726	1.0989		3.4229	4.2432	3.9411	2.1658	2.4087	2.6104
C11	1.8394	3.1095	2.8284	3.5561	4.0721	2.6858	3.5501	3.2823	2.4742	3.4229		1.0935	1.0947	1.5297	2.1573	2.1796
H12	2.4312	4.1758	3.8996	4.5308	5.1519	3.5219	4.4553	3.8898	3.4154	4.2432	1.0935		1.7717	2.1906	2.3956	2.6883
H13	2.4322	3.0058	2.4374	3.3143	4.0042	3.3269	3.9828	4.1253	2.9252	3.9411	1.0947	1.7717		2.1851	3.0567	2.4311
C14	2.7000	2.5512	2.8428	2.8008	3.5022	2.4359	3.3947	2.8563	1.5354	2.1658	1.5297	2.1906	2.1851		1.0971	1.0972
H15	3.0798	3.4797	3.8725	3.7366	4.3095	2.7359	3.7995	2.7212	2.1621	2.4087	2.1573	2.3956	3.0567	1.0971		1.7702
H16	3.6723	2.7482	3.0881	2.5511	3.7673	3.4209	4.2806	3.8796	2.1952	2.6104	2.1796	2.6883	2.4311	1.0972	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.987	S1	C6	H8	109.155
S1	C6	C9	106.837	S1	C11	H12	109.328
S1	C11	H13	109.340	S1	C11	C14	106.161
C2	C9	C6	112.240	C2	C9	H10	108.584
C2	C9	C14	112.695	H3	C2	H4	108.127
H3	C2	H5	107.456	H3	C2	C9	111.477
H4	C2	H5	107.739	H4	C2	C9	111.014
H5	C2	C9	110.864	C6	S1	C11	93.730
C6	C9	H10	108.734	C6	C9	C14	104.990
H7	C6	H8	108.302	H7	C6	C9	112.384
H8	C6	C9	111.115	C9	C14	C11	107.651
C9	C14	H15	109.307	C9	C14	H16	111.917
H10	C9	C14	109.489	C11	C14	H15	109.315
C11	C14	H16	111.067	H12	C11	H13	108.126
H12	C11	C14	112.177	H13	C11	C14	111.661
H15	C14	H16	107.558

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	S	0.078	-0.277
2	C	-0.511	-0.325
3	H	0.187	0.091
4	H	0.167	0.102
5	H	0.170	0.076
6	C	-0.467	-0.147
7	H	0.198	0.124
8	H	0.196	0.091
9	C	-0.140	0.171
10	H	0.167	0.022
11	C	-0.475	0.003
12	H	0.201	0.087
13	H	0.197	0.081
14	C	-0.317	-0.318
15	H	0.177	0.117
16	H	0.172	0.103

	x	y	z	Total
	1.966	0.839	0.715	2.254
CHELPG
AIM
ESP	1.965	0.874	0.717	2.267

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	194.625
(<r²>)^1/2	13.951

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

using model chemistry: B3PW91/6-31G*

States and conformations

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