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	hartrees
Energy at 0K	-553.177168
Energy at 298.15K	-553.183877
HF Energy	-552.468623
Nuclear repulsion energy	216.163459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3083	14.07
2	A₁	3130	2940	0.17
3	A₁	1708	1604	9.55
4	A₁	1535	1442	6.67
5	A₁	1343	1261	0.47
6	A₁	1164	1094	0.22
7	A₁	988	928	0.09
8	A₁	748	703	1.90
9	A₁	530	498	0.29
10	A₂	3182	2989	0.00
11	A₂	1158	1088	0.00
12	A₂	1005	944	0.00
13	A₂	940	883	0.00
14	A₂	360	338	0.00
15	B₁	3183	2990	9.34
16	B₁	1145	1075	15.07
17	B₁	943	885	0.85
18	B₁	682	640	56.39
19	B₁	38	35	5.25
20	B₂	3259	3061	2.52
21	B₂	3131	2940	53.87
22	B₂	1530	1437	0.00
23	B₂	1393	1308	2.82
24	B₂	1305	1225	8.60
25	B₂	1007	946	5.78
26	B₂	838	787	0.57
27	B₂	668	628	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.245
C2	0.000	1.343	0.004
C3	0.000	-1.343	0.004
C4	0.000	0.669	-1.335
C5	0.000	-0.669	-1.335
H6	-0.883	1.970	0.131
H7	0.883	1.970	0.131
H8	0.883	-1.970	0.131
H9	-0.883	-1.970	0.131
H10	0.000	1.262	-2.240
H11	0.000	-1.262	-2.240

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8285	1.8285	2.6651	2.6651	2.4295	2.4295	2.4295	2.4295	3.7065	3.7065
C2	1.8285		2.6862	1.4989	2.4171	1.0902	1.0902	3.4314	3.4314	2.2456	3.4388
C3	1.8285	2.6862		2.4171	1.4989	3.4314	3.4314	1.0902	1.0902	3.4388	2.2456
C4	2.6651	1.4989	2.4171		1.3387	2.1494	2.1494	3.1457	3.1457	1.0822	2.1334
C5	2.6651	2.4171	1.4989	1.3387		3.1457	3.1457	2.1494	2.1494	2.1334	1.0822
H6	2.4295	1.0902	3.4314	2.1494	3.1457		1.7651	4.3181	3.9409	2.6271	4.1051
H7	2.4295	1.0902	3.4314	2.1494	3.1457	1.7651		3.9409	4.3181	2.6271	4.1051
H8	2.4295	3.4314	1.0902	3.1457	2.1494	4.3181	3.9409		1.7651	4.1051	2.6271
H9	2.4295	3.4314	1.0902	3.1457	2.1494	3.9409	4.3181	1.7651		4.1051	2.6271
H10	3.7065	2.2456	3.4388	1.0822	2.1334	2.6271	2.6271	4.1051	4.1051		2.5249
H11	3.7065	3.4388	2.2456	2.1334	1.0822	4.1051	4.1051	2.6271	2.6271	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	106.018	S1	C2	H6	110.107
S1	C2	H7	110.107	S1	C3	C5	106.018
S1	C3	H8	110.107	S1	C3	H9	110.107
C2	S1	C3	94.539	C2	C4	C5	116.713
C2	C4	H10	120.053	C3	C5	C4	116.713
C3	C5	H11	120.053	C4	C2	H6	111.258
C4	C2	H7	111.258	C4	C5	H11	123.234
C5	C3	H8	111.258	C5	C3	H9	111.258
C5	C4	H10	123.234	H6	C2	H7	108.100
H8	C3	H9	108.100

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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