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	hartrees
Energy at 0K	-553.171999
Energy at 298.15K	-553.178712
HF Energy	-552.504220
Nuclear repulsion energy	215.910503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3069	15.01
2	A₁	3087	2934	0.33
3	A₁	1691	1607	5.26
4	A₁	1526	1450	7.49
5	A₁	1333	1266	0.00
6	A₁	1153	1096	0.19
7	A₁	982	933	0.16
8	A₁	746	709	2.18
9	A₁	527	501	0.23
10	A₂	3137	2981	0.00
11	A₂	1178	1119	0.00
12	A₂	997	947	0.00
13	A₂	922	876	0.00
14	A₂	360	342	0.00
15	B₁	3138	2982	17.48
16	B₁	1161	1103	16.65
17	B₁	935	888	0.05
18	B₁	673	639	61.06
19	B₁	49	46	4.93
20	B₂	3207	3047	2.56
21	B₂	3088	2934	57.56
22	B₂	1521	1446	0.19
23	B₂	1375	1306	3.54
24	B₂	1298	1233	10.48
25	B₂	999	949	5.96
26	B₂	835	794	0.53
27	B₂	666	633	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.246
C2	0.000	1.346	0.005
C3	0.000	-1.346	0.005
C4	0.000	0.669	-1.337
C5	0.000	-0.669	-1.337
H6	-0.887	1.973	0.133
H7	0.887	1.973	0.133
H8	0.887	-1.973	0.133
H9	-0.887	-1.973	0.133
H10	0.000	1.269	-2.244
H11	0.000	-1.269	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8302	1.8302	2.6673	2.6673	2.4326	2.4326	2.4326	2.4326	3.7130	3.7130
C2	1.8302		2.6922	1.5032	2.4209	1.0940	1.0940	3.4381	3.4381	2.2507	3.4493
C3	1.8302	2.6922		2.4209	1.5032	3.4381	3.4381	1.0940	1.0940	3.4493	2.2507
C4	2.6673	1.5032	2.4209		1.3376	2.1561	2.1561	3.1508	3.1508	1.0878	2.1396
C5	2.6673	2.4209	1.5032	1.3376		3.1508	3.1508	2.1561	2.1561	2.1396	1.0878
H6	2.4326	1.0940	3.4381	2.1561	3.1508		1.7746	4.3268	3.9462	2.6333	4.1168
H7	2.4326	1.0940	3.4381	2.1561	3.1508	1.7746		3.9462	4.3268	2.6333	4.1168
H8	2.4326	3.4381	1.0940	3.1508	2.1561	4.3268	3.9462		1.7746	4.1168	2.6333
H9	2.4326	3.4381	1.0940	3.1508	2.1561	3.9462	4.3268	1.7746		4.1168	2.6333
H10	3.7130	2.2507	3.4493	1.0878	2.1396	2.6333	2.6333	4.1168	4.1168		2.5376
H11	3.7130	3.4493	2.2507	2.1396	1.0878	4.1168	4.1168	2.6333	2.6333	2.5376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.873	S1	C2	H6	110.021
S1	C2	H7	110.021	S1	C3	C5	105.873
S1	C3	H8	110.021	S1	C3	H9	110.021
C2	S1	C3	94.696	C2	C4	C5	116.779
C2	C4	H10	119.747	C3	C5	C4	116.779
C3	C5	H11	119.747	C4	C2	H6	111.256
C4	C2	H7	111.256	C4	C5	H11	123.474
C5	C3	H8	111.256	C5	C3	H9	111.256
C5	C4	H10	123.474	H6	C2	H7	108.405
H8	C3	H9	108.405

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

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 C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: MP2/6-311G*

States and conformations

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