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	hartrees
Energy at 0K	-592.779475
Energy at 298.15K	-592.791720
HF Energy	-592.779475
Nuclear repulsion energy	314.120096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2949	26.53
2	A	3247	2943	19.35
3	A	3229	2927	58.34
4	A	3216	2915	90.50
5	A	3213	2912	9.82
6	A	3204	2904	46.38
7	A	3199	2900	13.34
8	A	3176	2879	44.70
9	A	3161	2865	33.92
10	A	3158	2863	10.28
11	A	1635	1482	2.09
12	A	1629	1477	3.51
13	A	1615	1463	3.58
14	A	1612	1461	6.71
15	A	1607	1456	1.88
16	A	1542	1398	7.05
17	A	1493	1353	4.78
18	A	1472	1335	1.14
19	A	1446	1311	4.10
20	A	1416	1283	5.38
21	A	1378	1249	13.89
22	A	1339	1214	2.17
23	A	1291	1171	2.46
24	A	1243	1127	0.11
25	A	1167	1057	0.94
26	A	1155	1047	0.24
27	A	1117	1013	0.49
28	A	1062	962	0.82
29	A	1034	937	0.12
30	A	995	902	0.81
31	A	972	881	2.09
32	A	917	831	0.88
33	A	848	768	1.75
34	A	779	706	4.47
35	A	748	678	3.78
36	A	658	596	0.49
37	A	533	483	0.08
38	A	401	364	0.07
39	A	377	342	0.18
40	A	243	221	0.06
41	A	204	185	0.24
42	A	118	107	2.77

Atom	x (Å)	y (Å)	z (Å)
S1	-1.457	-0.467	-0.260
C2	1.928	-0.287	-0.791
H3	1.301	-0.246	-1.671
H4	2.678	0.491	-0.875
H5	2.442	-1.241	-0.805
C6	-0.009	-1.161	0.613
H7	0.250	-2.114	0.177
H8	-0.277	-1.324	1.646
C9	1.117	-0.128	0.496
H10	1.798	-0.258	1.331
C11	-0.791	1.232	-0.315
H12	-1.553	1.926	0.004
H13	-0.520	1.475	-1.330
C14	0.424	1.235	0.610
H15	0.083	1.371	1.630
H16	1.093	2.056	0.380

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4311	3.1060	4.2886	4.0124	1.8281	2.4125	2.4006	2.7046	3.6290	1.8255	2.4101	2.4072	2.6820	3.0538	3.6441
C2	3.4311		1.0811	1.0837	1.0832	2.5466	2.6625	3.4459	1.5293	2.1264	3.1510	4.2010	3.0647	2.5576	3.4659	2.7494
H3	3.1060	1.0811		1.7525	1.7437	2.7872	2.8298	3.8280	2.1780	3.0430	2.8989	3.9589	2.5297	2.8578	3.8722	3.0905
H4	4.2886	1.0837	1.7525		1.7486	3.4871	3.7128	4.2869	2.1675	2.4906	3.5913	4.5532	3.3772	2.7998	3.7120	2.5567
H5	4.0124	1.0832	1.7437	1.7486		2.8325	2.5556	3.6613	2.1643	2.4377	4.0998	5.1619	4.0534	3.4932	4.2792	3.7538
C6	1.8281	2.5466	2.7872	3.4871	2.8325		1.0798	1.0798	1.5325	2.1434	2.6830	3.5055	3.3148	2.4348	2.7307	3.4085
H7	2.4125	2.6625	2.8298	3.7128	2.5556	1.0798		1.7496	2.1904	2.6780	3.5388	4.4283	3.9688	3.3816	3.7802	4.2595
H8	2.4006	3.4459	3.8280	4.2869	3.6613	1.0798	1.7496		2.1669	2.3531	3.2621	3.8590	4.0932	2.8482	2.7195	3.8604
C9	2.7046	1.5293	2.1780	2.1675	2.1643	1.5325	2.1904	2.1669		1.0850	2.4798	3.4050	2.9307	1.5336	2.1455	2.1874
H10	3.6290	2.1264	3.0430	2.4906	2.4377	2.1434	2.6780	2.3531	1.0850		3.4104	4.2142	3.9321	2.1531	2.3839	2.5993
C11	1.8255	3.1510	2.8989	3.5913	4.0998	2.6830	3.5388	3.2621	2.4798	3.4104		1.0789	1.0789	1.5271	2.1364	2.1708
H12	2.4101	4.2010	3.9589	4.5532	5.1619	3.5055	4.4283	3.8590	3.4050	4.2142	1.0789		1.7462	2.1803	2.3723	2.6756
H13	2.4072	3.0647	2.5297	3.3772	4.0534	3.3148	3.9688	4.0932	2.9307	3.9321	1.0789	1.7462		2.1713	3.0225	2.4220
C14	2.6820	2.5576	2.8578	2.7998	3.4932	2.4348	3.3816	2.8482	1.5336	2.1531	1.5271	2.1803	2.1713		1.0834	1.0838
H15	3.0538	3.4659	3.8722	3.7120	4.2792	2.7307	3.7802	2.7195	2.1455	2.3839	2.1364	2.3723	3.0225	1.0834		1.7460
H16	3.6441	2.7494	3.0905	2.5567	3.7538	3.4085	4.2595	3.8604	2.1874	2.5993	2.1708	2.6756	2.4220	1.0838	1.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.418	S1	C6	H8	108.538
S1	C6	C9	106.853	S1	C11	H12	109.449
S1	C11	H13	109.239	S1	C11	C14	105.913
C2	C9	C6	112.555	C2	C9	H10	107.641
C2	C9	C14	113.243	H3	C2	H4	108.103
H3	C2	H5	107.347	H3	C2	C9	111.952
H4	C2	H5	107.594	H4	C2	C9	110.943
H5	C2	C9	110.718	C6	S1	C11	94.503
C6	C9	H10	108.745	C6	C9	C14	105.142
H7	C6	H8	108.225	H7	C6	C9	112.819
H8	C6	C9	110.903	C9	C14	C11	108.237
C9	C14	H15	108.918	C9	C14	H16	112.246
H10	C9	C14	109.426	C11	C14	H15	108.651
C11	C14	H16	111.363	H12	C11	H13	108.042
H12	C11	C14	112.439	H13	C11	C14	111.706
H15	C14	H16	107.345

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

using model chemistry: HF/Def2TZVPP

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	-0.127
2	C	-0.246
3	H	0.068
4	H	0.059
5	H	0.060
6	C	-0.131
7	H	0.072
8	H	0.075
9	C	0.119
10	H	0.026
11	C	-0.102
12	H	0.078
13	H	0.063
14	C	-0.127
15	H	0.062
16	H	0.051

	x	y	z	Total
	1.933	0.842	0.733	2.232
CHELPG
AIM
ESP

	x	y	z
x	11.303	0.018	0.341
y	0.018	10.960	-0.226
z	0.341	-0.226	9.378

<r²>	194.424
(<r²>)^1/2	13.944

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

using model chemistry: HF/Def2TZVPP

States and conformations

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