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	hartrees
Energy at 0K	-553.371966
Energy at 298.15K	-553.378725
HF Energy	-552.543495
Nuclear repulsion energy	216.688677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3079	11.14
2	A₁	3083	2934	0.26
3	A₁	1684	1602	6.81
4	A₁	1498	1425	5.31
5	A₁	1294	1232	0.03
6	A₁	1140	1085	0.65
7	A₁	976	929	0.12
8	A₁	741	705	1.64
9	A₁	517	492	0.09
10	A₂	3130	2978	0.00
11	A₂	1157	1101	0.00
12	A₂	975	928	0.00
13	A₂	952	906	0.00
14	A₂	376	358	0.00
15	B₁	3131	2979	9.65
16	B₁	1142	1087	12.51
17	B₁	912	867	1.09
18	B₁	687	653	45.20
19	B₁	74	70	3.62
20	B₂	3212	3056	1.64
21	B₂	3084	2935	50.58
22	B₂	1493	1421	0.12
23	B₂	1368	1301	3.26
24	B₂	1253	1193	6.21
25	B₂	990	942	7.08
26	B₂	829	789	0.61
27	B₂	663	631	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.238
C2	0.000	1.345	0.005
C3	0.000	-1.345	0.005
C4	0.000	0.666	-1.330
C5	0.000	-0.666	-1.330
H6	-0.883	1.969	0.137
H7	0.883	1.969	0.137
H8	0.883	-1.969	0.137
H9	-0.883	-1.969	0.137
H10	0.000	1.260	-2.234
H11	0.000	-1.260	-2.234

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8246	1.8246	2.6533	2.6533	2.4229	2.4229	2.4229	2.4229	3.6945	3.6945
C2	1.8246		2.6895	1.4976	2.4139	1.0898	1.0898	3.4322	3.4322	2.2412	3.4356
C3	1.8246	2.6895		2.4139	1.4976	3.4322	3.4322	1.0898	1.0898	3.4356	2.2412
C4	2.6533	1.4976	2.4139		1.3326	2.1518	2.1518	3.1430	3.1430	1.0822	2.1285
C5	2.6533	2.4139	1.4976	1.3326		3.1430	3.1430	2.1518	2.1518	2.1285	1.0822
H6	2.4229	1.0898	3.4322	2.1518	3.1430		1.7667	4.3164	3.9383	2.6281	4.1031
H7	2.4229	1.0898	3.4322	2.1518	3.1430	1.7667		3.9383	4.3164	2.6281	4.1031
H8	2.4229	3.4322	1.0898	3.1430	2.1518	4.3164	3.9383		1.7667	4.1031	2.6281
H9	2.4229	3.4322	1.0898	3.1430	2.1518	3.9383	4.3164	1.7667		4.1031	2.6281
H10	3.6945	2.2412	3.4356	1.0822	2.1285	2.6281	2.6281	4.1031	4.1031		2.5210
H11	3.6945	3.4356	2.2412	2.1285	1.0822	4.1031	4.1031	2.6281	2.6281	2.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.583	S1	C2	H6	109.904
S1	C2	H7	109.904	S1	C3	C5	105.583
S1	C3	H8	109.904	S1	C3	H9	109.904
C2	S1	C3	94.958	C2	C4	C5	116.938
C2	C4	H10	119.759	C3	C5	C4	116.938
C3	C5	H11	119.759	C4	C2	H6	111.564
C4	C2	H7	111.564	C4	C5	H11	123.302
C5	C3	H8	111.564	C5	C3	H9	111.564
C5	C4	H10	123.302	H6	C2	H7	108.306
H8	C3	H9	108.306

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)

using model chemistry: MP2/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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All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)