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	hartrees
Energy at 0K	-554.376458
Energy at 298.15K	-554.386239
HF Energy	-553.692591
Nuclear repulsion energy	235.635802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3012	2.36
2	A	3141	2985	14.65
3	A	3103	2948	0.54
4	A	3087	2934	23.89
5	A	1544	1467	0.40
6	A	1516	1440	6.49
7	A	1389	1320	0.05
8	A	1351	1284	1.12
9	A	1273	1210	2.63
10	A	1180	1121	1.94
11	A	1085	1031	0.11
12	A	1076	1022	0.12
13	A	920	875	1.76
14	A	857	814	3.49
15	A	720	684	2.27
16	A	480	456	0.00
17	A	302	287	0.01
18	B	3171	3014	33.74
19	B	3151	2994	21.81
20	B	3103	2948	54.91
21	B	3086	2933	22.20
22	B	1530	1454	2.82
23	B	1519	1443	7.33
24	B	1362	1295	1.67
25	B	1324	1258	28.76
26	B	1251	1189	3.73
27	B	1111	1056	3.33
28	B	1002	952	3.14
29	B	922	876	5.40
30	B	918	872	0.80
31	B	715	679	0.68
32	B	526	500	1.55
33	B	101	96	2.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.305
C2	0.000	1.337	0.055
C3	0.000	-1.337	0.055
C4	0.353	0.676	-1.277
C5	-0.353	-0.676	-1.277
H6	-0.990	1.798	0.011
H7	0.731	2.096	0.343
H8	0.990	-1.798	0.011
H9	-0.731	-2.096	0.343
H10	0.042	1.301	-2.120
H11	1.436	0.528	-1.344
H12	-0.042	-1.301	-2.120
H13	-1.436	-0.528	-1.344

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8304	1.8304	2.6923	2.6923	2.4261	2.4189	2.4261	2.4189	3.6643	3.0588	3.6643	3.0588
C2	1.8304		2.6746	1.5283	2.4401	1.0929	1.0918	3.2880	3.5216	2.1761	2.1619	3.4199	2.7383
C3	1.8304	2.6746		2.4401	1.5283	3.2880	3.5216	1.0929	1.0918	3.4199	2.7383	2.1761	2.1619
C4	2.6923	1.5283	2.4401		1.5262	2.1728	2.1865	2.8614	3.3887	1.0948	1.0953	2.1859	2.1580
C5	2.6923	2.4401	1.5283	1.5262		2.8614	3.3887	2.1728	2.1865	2.1859	2.1580	1.0948	1.0953
H6	2.4261	1.0929	3.2880	2.1728	2.8614		1.7778	4.1049	3.9161	2.4196	3.0554	3.8791	2.7284
H7	2.4189	1.0918	3.5216	2.1865	3.3887	1.7778		3.9161	4.4387	2.6785	2.4082	4.2665	3.7979
H8	2.4261	3.2880	1.0929	2.8614	2.1728	4.1049	3.9161		1.7778	3.8791	2.7284	2.4196	3.0554
H9	2.4189	3.5216	1.0918	3.3887	2.1865	3.9161	4.4387	1.7778		4.2665	3.7979	2.6785	2.4082
H10	3.6643	2.1761	3.4199	1.0948	2.1859	2.4196	2.6785	3.8791	4.2665		1.7738	2.6037	2.4766
H11	3.0588	2.1619	2.7383	1.0953	2.1580	3.0554	2.4082	2.7284	3.7979	1.7738		2.4766	3.0605
H12	3.6643	3.4199	2.1761	2.1859	1.0948	3.8791	4.2665	2.4196	2.6785	2.6037	2.4766		1.7738
H13	3.0588	2.7383	2.1619	2.1580	1.0953	2.7284	3.7979	3.0554	2.4082	2.4766	3.0605	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	43.063	H1	C3	C6	46.567
H1	C3	S13	99.687	H2	C3	C6	17.544
H2	C3	S13	68.018	C3	C6	H4	47.908
C3	C6	H5	27.681	C3	C6	C9	14.297
C3	S13	C12	66.284	H4	C6	H5	31.700
H4	C6	C9	59.749	H5	C6	C9	33.247
C6	C3	S13	55.556	C6	C9	H7	23.516
C6	C9	H8	83.210	C6	C9	C12	69.161
H7	C9	H8	61.515	H7	C9	C12	68.605
H8	C9	C12	61.938	C9	C12	H10	107.738
C9	C12	H11	94.828	C9	C12	S13	61.588
H10	C12	H11	40.774	H10	C12	S13	65.761
H11	C12	S13	90.567

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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