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	hartrees
Energy at 0K	-554.288378
Energy at 298.15K	-554.298200
HF Energy	-553.643530
Nuclear repulsion energy	235.577705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3015	1.45
2	A	3165	2985	12.98
3	A	3132	2954	0.09
4	A	3112	2935	19.57
5	A	1570	1480	1.11
6	A	1543	1455	4.43
7	A	1408	1328	0.37
8	A	1364	1286	1.89
9	A	1286	1212	2.66
10	A	1196	1128	1.70
11	A	1096	1034	0.06
12	A	1088	1026	0.15
13	A	930	877	1.61
14	A	867	818	3.21
15	A	727	685	2.35
16	A	486	459	0.00
17	A	304	286	0.03
18	B	3198	3015	25.37
19	B	3174	2993	22.53
20	B	3132	2954	44.31
21	B	3111	2934	18.81
22	B	1557	1468	1.62
23	B	1545	1457	5.96
24	B	1383	1304	0.83
25	B	1334	1258	22.81
26	B	1266	1194	2.56
27	B	1117	1054	1.05
28	B	1013	955	2.80
29	B	934	880	2.32
30	B	930	877	1.13
31	B	724	683	0.81
32	B	533	503	1.11
33	B	114	108	2.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.306
C2	0.000	1.337	0.055
C3	0.000	-1.337	0.055
C4	0.352	0.677	-1.277
C5	-0.352	-0.677	-1.277
H6	-0.990	1.799	0.011
H7	0.729	2.099	0.342
H8	0.990	-1.799	0.011
H9	-0.729	-2.099	0.342
H10	0.040	1.303	-2.120
H11	1.435	0.530	-1.345
H12	-0.040	-1.303	-2.120
H13	-1.435	-0.530	-1.345

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8314	1.8314	2.6935	2.6935	2.4278	2.4222	2.4278	2.4222	3.6660	3.0613	3.6660	3.0613
C2	1.8314		2.6747	1.5279	2.4403	1.0937	1.0927	3.2894	3.5248	2.1757	2.1618	3.4214	2.7401
C3	1.8314	2.6747		2.4403	1.5279	3.2894	3.5248	1.0937	1.0927	3.4214	2.7401	2.1757	2.1618
C4	2.6935	1.5279	2.4403		1.5254	2.1728	2.1881	2.8634	3.3906	1.0955	1.0959	2.1876	2.1575
C5	2.6935	2.4403	1.5279	1.5254		2.8634	3.3906	2.1728	2.1881	2.1876	2.1575	1.0955	1.0959
H6	2.4278	1.0937	3.2894	2.1728	2.8634		1.7762	4.1074	3.9211	2.4191	3.0556	3.8823	2.7319
H7	2.4222	1.0927	3.5248	2.1881	3.3906	1.7762		3.9211	4.4443	2.6778	2.4104	4.2700	3.8006
H8	2.4278	3.2894	1.0937	2.8634	2.1728	4.1074	3.9211		1.7762	3.8823	2.7319	2.4191	3.0556
H9	2.4222	3.5248	1.0927	3.3906	2.1881	3.9211	4.4443	1.7762		4.2700	3.8006	2.6778	2.4104
H10	3.6660	2.1757	3.4214	1.0955	2.1876	2.4191	2.6778	3.8823	4.2700		1.7735	2.6080	2.4778
H11	3.0613	2.1618	2.7401	1.0959	2.1575	3.0556	2.4104	2.7319	3.8006	1.7735		2.4778	3.0604
H12	3.6660	3.4214	2.1757	2.1876	1.0955	3.8823	4.2700	2.4191	2.6778	2.6080	2.4778		1.7735
H13	3.0613	2.7401	2.1618	2.1575	1.0959	2.7319	3.8006	3.0556	2.4104	2.4778	3.0604	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	43.093	H1	C3	C6	46.587
H1	C3	S13	99.775	H2	C3	C6	17.542
H2	C3	S13	68.069	C3	C6	H4	47.885
C3	C6	H5	27.661	C3	C6	C9	14.261
C3	S13	C12	66.278	H4	C6	H5	31.645
H4	C6	C9	59.688	H5	C6	C9	33.217
C6	C3	S13	55.623	C6	C9	H7	23.461
C6	C9	H8	83.159	C6	C9	C12	69.151
H7	C9	H8	61.508	H7	C9	C12	68.587
H8	C9	C12	61.946	C9	C12	H10	107.759
C9	C12	H11	94.903	C9	C12	S13	61.680
H10	C12	H11	40.717	H10	C12	S13	65.694
H11	C12	S13	90.530

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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