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	hartrees
Energy at 0K	-553.968719
Energy at 298.15K	-553.962856
HF Energy	-554.221806
Nuclear repulsion energy	215.328194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3082	18.46
2	A₁	3033	2927	0.17
3	A₁	1713	1654	6.75
4	A₁	1485	1433	5.20
5	A₁	1288	1243	1.26
6	A₁	1140	1100	0.46
7	A₁	959	926	0.02
8	A₁	709	684	2.62
9	A₁	512	494	0.01
10	A₂	3065	2958	0.00
11	A₂	1142	1102	0.00
12	A₂	973	939	0.00
13	A₂	953	919	0.00
14	A₂	384	371	0.00
15	B₁	3067	2960	20.17
16	B₁	1129	1089	9.59
17	B₁	903	872	0.24
18	B₁	687	663	33.33
19	B₁	108	104	3.92
20	B₂	3169	3058	3.56
21	B₂	3034	2927	66.74
22	B₂	1482	1430	0.60
23	B₂	1360	1313	2.59
24	B₂	1245	1201	7.15
25	B₂	972	938	7.65
26	B₂	822	793	0.59
27	B₂	637	614	0.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.252
C2	0.000	1.352	-0.003
C3	0.000	-1.352	-0.003
C4	0.000	0.664	-1.337
C5	0.000	-0.664	-1.337
H6	-0.883	1.985	0.134
H7	0.883	1.985	0.134
H8	0.883	-1.985	0.134
H9	-0.883	-1.985	0.134
H10	0.000	1.262	-2.244
H11	0.000	-1.262	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8443	1.8443	2.6733	2.6733	2.4437	2.4437	2.4437	2.4437	3.7166	3.7166
C2	1.8443		2.7037	1.5016	2.4178	1.0956	1.0956	3.4547	3.4547	2.2429	3.4432
C3	1.8443	2.7037		2.4178	1.5016	3.4547	3.4547	1.0956	1.0956	3.4432	2.2429
C4	2.6733	1.5016	2.4178		1.3282	2.1658	2.1658	3.1566	3.1566	1.0858	2.1288
C5	2.6733	2.4178	1.5016	1.3282		3.1566	3.1566	2.1658	2.1658	2.1288	1.0858
H6	2.4437	1.0956	3.4547	2.1658	3.1566		1.7670	4.3459	3.9704	2.6375	4.1206
H7	2.4437	1.0956	3.4547	2.1658	3.1566	1.7670		3.9704	4.3459	2.6375	4.1206
H8	2.4437	3.4547	1.0956	3.1566	2.1658	4.3459	3.9704		1.7670	4.1206	2.6375
H9	2.4437	3.4547	1.0956	3.1566	2.1658	3.9704	4.3459	1.7670		4.1206	2.6375
H10	3.7166	2.2429	3.4432	1.0858	2.1288	2.6375	2.6375	4.1206	4.1206		2.5243
H11	3.7166	3.4432	2.2429	2.1288	1.0858	4.1206	4.1206	2.6375	2.6375	2.5243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.499	S1	C2	H6	109.999
S1	C2	H7	109.999	S1	C3	C5	105.499
S1	C3	H8	109.999	S1	C3	H9	109.999
C2	S1	C3	94.562	C2	C4	C5	117.220
C2	C4	H10	119.243	C3	C5	C4	117.220
C3	C5	H11	119.243	C4	C2	H6	111.865
C4	C2	H7	111.865	C4	C5	H11	123.537
C5	C3	H8	111.865	C5	C3	H9	111.865
C5	C4	H10	123.537	H6	C2	H7	107.622
H8	C3	H9	107.622

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

using model chemistry: G4

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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Number	Element	Mulliken
1	S	-0.154
2	C	-0.244
3	C	-0.244
4	C	-0.052
5	C	-0.052
6	H	0.135
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.104
11	H	0.104

<r²>	128.975
(<r²>)^1/2	11.357

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

using model chemistry: G4

States and conformations

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