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	hartrees
Energy at 0K	-594.721335
Energy at 298.15K	-594.733050
HF Energy	-594.721335
Nuclear repulsion energy	312.447210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3013	17.08
2	A	3048	3009	35.55
3	A	3046	3007	23.03
4	A	3040	3001	27.02
5	A	3021	2982	33.11
6	A	2998	2960	8.03
7	A	2995	2956	68.65
8	A	2980	2941	38.01
9	A	2974	2935	35.51
10	A	2963	2925	11.48
11	A	1483	1464	5.31
12	A	1477	1457	1.17
13	A	1465	1446	5.80
14	A	1458	1439	1.86
15	A	1451	1432	4.15
16	A	1381	1363	8.15
17	A	1340	1323	5.66
18	A	1307	1290	2.20
19	A	1282	1266	3.01
20	A	1266	1250	6.06
21	A	1219	1204	5.67
22	A	1202	1186	6.74
23	A	1149	1134	1.18
24	A	1113	1099	0.28
25	A	1054	1040	0.57
26	A	1042	1029	0.69
27	A	1016	1003	0.42
28	A	969	956	1.18
29	A	939	927	0.16
30	A	908	896	0.82
31	A	881	870	2.31
32	A	838	827	0.67
33	A	781	770	1.39
34	A	699	689	4.27
35	A	662	654	2.35
36	A	590	582	0.62
37	A	485	479	0.18
38	A	373	368	0.16
39	A	348	344	0.14
40	A	225	222	0.06
41	A	188	186	0.18
42	A	103	102	2.16

Atom	x (Å)	y (Å)	z (Å)
S1	-1.467	-0.449	-0.263
C2	1.889	-0.310	-0.819
H3	1.215	-0.240	-1.678
H4	2.658	0.463	-0.922
H5	2.384	-1.286	-0.865
C6	-0.022	-1.164	0.631
H7	0.223	-2.131	0.184
H8	-0.294	-1.321	1.679
C9	1.125	-0.150	0.500
H10	1.824	-0.296	1.334
C11	-0.752	1.248	-0.314
H12	-1.513	1.966	0.001
H13	-0.461	1.482	-1.342
C14	0.456	1.230	0.628
H15	0.115	1.373	1.660
H16	1.153	2.042	0.390

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4051	3.0399	4.2757	3.9870	1.8437	2.4262	2.4310	2.7185	3.6611	1.8423	2.4292	2.4304	2.7039	3.0850	3.6738
C2	3.4051		1.0944	1.0952	1.0949	2.5468	2.6643	3.4680	1.5325	2.1539	3.1082	4.1747	3.0012	2.5532	3.4820	2.7450
H3	3.0399	1.0944		1.7739	1.7664	2.7781	2.8333	3.8361	2.1815	3.0734	2.8187	3.8893	2.4260	2.8380	3.8668	3.0804
H4	4.2757	1.0952	1.7739		1.7714	3.4993	3.7262	4.3201	2.1790	2.5227	3.5515	4.5283	3.3070	2.7996	3.7363	2.5451
H5	3.9870	1.0949	1.7664	1.7714		2.8363	2.5469	3.6940	2.1771	2.4760	4.0696	5.1488	3.9974	3.5037	4.3122	3.7635
C6	1.8437	2.5468	2.7781	3.4993	2.8363		1.0931	1.0939	1.5372	2.1576	2.6923	3.5240	3.3301	2.4418	2.7415	3.4234
H7	2.4262	2.6643	2.8333	3.7262	2.5469	1.0931		1.7772	2.2000	2.6930	3.5525	4.4534	3.9814	3.3985	3.8040	4.2805
H8	2.4310	3.4680	3.8361	4.3201	3.6940	1.0939	1.7772		2.1853	2.3776	3.2845	3.8871	4.1249	2.8595	2.7253	3.8814
C9	2.7185	1.5325	2.1815	2.1790	2.1771	1.5372	2.2000	2.1853		1.0981	2.4781	3.4182	2.9272	1.5386	2.1644	2.1944
H10	3.6611	2.1539	3.0734	2.5227	2.4760	2.1576	2.6930	2.3776	1.0981		3.4263	4.2463	3.9424	2.1677	2.4112	2.6090
C11	1.8423	3.1082	2.8187	3.5515	4.0696	2.6923	3.5525	3.2845	2.4781	3.4263		1.0922	1.0936	1.5326	2.1596	2.1813
H12	2.4292	4.1747	3.8893	4.5283	5.1488	3.5240	4.4534	3.8871	3.4182	4.2463	1.0922		1.7734	2.1940	2.3988	2.6961
H13	2.4304	3.0012	2.4260	3.3070	3.9974	3.3301	3.9814	4.1249	2.9272	3.9424	1.0936	1.7734		2.1875	3.0582	2.4330
C14	2.7039	2.5532	2.8380	2.7996	3.5037	2.4418	3.3985	2.8595	1.5386	2.1677	1.5326	2.1940	2.1875		1.0960	1.0961
H15	3.0850	3.4820	3.8668	3.7363	4.3122	2.7415	3.8040	2.7253	2.1644	2.4112	2.1596	2.3988	3.0582	1.0960		1.7710
H16	3.6738	2.7450	3.0804	2.5451	3.7635	3.4234	4.2805	3.8814	2.1944	2.6090	2.1813	2.6961	2.4330	1.0961	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.965	S1	C6	H8	108.929
S1	C6	C9	106.753	S1	C11	H12	109.202
S1	C11	H13	109.212	S1	C11	C14	106.135
C2	C9	C6	112.282	C2	C9	H10	108.409
C2	C9	C14	112.790	H3	C2	H4	108.215
H3	C2	H5	107.444	H3	C2	C9	111.333
H4	C2	H5	107.845	H4	C2	C9	111.030
H5	C2	C9	110.821	C6	S1	C11	93.983
C6	C9	H10	108.707	C6	C9	C14	105.096
H7	C6	H8	108.522	H7	C6	C9	112.477
H8	C6	C9	111.116	C9	C14	C11	107.792
C9	C14	H15	109.201	C9	C14	H16	111.917
H10	C9	C14	109.454	C11	C14	H15	109.089
C11	C14	H16	111.167	H12	C11	H13	108.263
H12	C11	C14	112.373	H13	C11	C14	111.590
H15	C14	H16	107.634

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.459
2	C	-0.443
3	H	0.138
4	H	0.116
5	H	0.120
6	C	-0.210
7	H	0.122
8	H	0.133
9	C	0.236
10	H	0.070
11	C	-0.193
12	H	0.128
13	H	0.147
14	C	-0.137
15	H	0.120
16	H	0.112

	x	y	z	Total
	1.858	0.784	0.704	2.136
CHELPG
AIM
ESP

	x	y	z
x	13.005	0.117	0.202
y	0.117	12.246	-0.107
z	0.202	-0.107	10.909

<r²>	195.334
(<r²>)^1/2	13.976

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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