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	hartrees
Energy at 0K	-555.460717
Energy at 298.15K	-555.470499
HF Energy	-555.460717
Nuclear repulsion energy	235.812131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3010	1.11
2	A	3108	2974	25.64
3	A	3085	2951	0.38
4	A	3060	2928	21.65
5	A	1525	1459	0.40
6	A	1498	1433	5.60
7	A	1379	1319	0.21
8	A	1314	1257	0.93
9	A	1249	1195	1.85
10	A	1165	1114	1.33
11	A	1061	1015	0.12
12	A	1056	1011	0.00
13	A	905	865	1.74
14	A	850	813	2.41
15	A	704	673	3.13
16	A	481	461	0.08
17	A	289	277	0.00
18	B	3147	3011	23.96
19	B	3116	2980	42.29
20	B	3085	2952	46.52
21	B	3061	2928	27.12
22	B	1512	1446	1.58
23	B	1499	1434	6.99
24	B	1350	1291	0.37
25	B	1291	1235	14.64
26	B	1234	1181	3.57
27	B	1088	1040	0.55
28	B	988	945	3.11
29	B	914	874	0.67
30	B	907	868	1.99
31	B	699	668	1.25
32	B	529	506	1.01
33	B	121	115	2.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.302
C2	0.000	1.340	0.056
C3	0.000	-1.340	0.056
C4	0.344	0.680	-1.276
C5	-0.344	-0.680	-1.276
H6	-0.987	1.798	0.023
H7	0.727	2.094	0.345
H8	0.987	-1.798	0.023
H9	-0.727	-2.094	0.345
H10	0.022	1.301	-2.112
H11	1.424	0.546	-1.354
H12	-0.022	-1.301	-2.112
H13	-1.424	-0.546	-1.354

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8303	1.8303	2.6887	2.6887	2.4176	2.4149	2.4176	2.4149	3.6545	3.0629	3.6545	3.0629
C2	1.8303		2.6795	1.5251	2.4437	1.0889	1.0872	3.2898	3.5223	2.1685	2.1551	3.4169	2.7514
C3	1.8303	2.6795		2.4437	1.5251	3.2898	3.5223	1.0889	1.0872	3.4169	2.7514	2.1685	2.1551
C4	2.6887	1.5251	2.4437		1.5245	2.1700	2.1852	2.8714	3.3873	1.0902	1.0915	2.1818	2.1531
C5	2.6887	2.4437	1.5251	1.5245		2.8714	3.3873	2.1700	2.1852	2.1818	2.1531	1.0902	1.0915
H6	2.4176	1.0889	3.2898	2.1700	2.8714		1.7691	4.1028	3.9147	2.4140	3.0461	3.8856	2.7536
H7	2.4149	1.0872	3.5223	2.1852	3.3873	1.7691		3.9147	4.4341	2.6769	2.4021	4.2582	3.8061
H8	2.4176	3.2898	1.0889	2.8714	2.1700	4.1028	3.9147		1.7691	3.8856	2.7536	2.4140	3.0461
H9	2.4149	3.5223	1.0872	3.3873	2.1852	3.9147	4.4341	1.7691		4.2582	3.8061	2.6769	2.4021
H10	3.6545	2.1685	3.4169	1.0902	2.1818	2.4140	2.6769	3.8856	4.2582		1.7638	2.6028	2.4659
H11	3.0629	2.1551	2.7514	1.0915	2.1531	3.0461	2.4021	2.7536	3.8061	1.7638		2.4659	3.0506
H12	3.6545	3.4169	2.1685	2.1818	1.0902	3.8856	4.2582	2.4140	2.6769	2.6028	2.4659		1.7638
H13	3.0629	2.7514	2.1551	2.1531	1.0915	2.7536	3.8061	3.0461	2.4021	2.4659	3.0506	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	42.944	H1	C3	C6	46.248
H1	C3	S13	100.130	H2	C3	C6	17.472
H2	C3	S13	68.388	C3	C6	H4	47.967
C3	C6	H5	27.607	C3	C6	C9	14.241
C3	S13	C12	66.321	H4	C6	H5	31.463
H4	C6	C9	59.749	H5	C6	C9	33.278
C6	C3	S13	56.215	C6	C9	H7	23.420
C6	C9	H8	83.276	C6	C9	C12	69.347
H7	C9	H8	61.582	H7	C9	C12	68.515
H8	C9	C12	61.849	C9	C12	H10	107.507
C9	C12	H11	95.387	C9	C12	S13	61.493
H10	C12	H11	40.616	H10	C12	S13	65.518
H11	C12	S13	90.753

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)

using model chemistry: wB97X-D/aug-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	-0.227
2	C	-0.463
3	C	-0.463
4	C	-0.397
5	C	-0.397
6	H	0.220
7	H	0.256
8	H	0.220
9	H	0.256
10	H	0.271
11	H	0.227
12	H	0.271
13	H	0.227

	x	y	z
x	8.573	0.123	0.000
y	0.123	10.476	0.000
z	0.000	0.000	10.757

<r²>	138.832
(<r²>)^1/2	11.783

All results from a given calculation for C4H8S (Thiophene, tetrahydro-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)