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	hartrees
Energy at 0K	-554.133711
Energy at 298.15K	-554.140436
HF Energy	-554.133711
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3069	17.95
2	A₁	3086	2927	0.20
3	A₁	1760	1669	6.24
4	A₁	1517	1439	6.83
5	A₁	1320	1252	0.18
6	A₁	1157	1098	0.40
7	A₁	976	926	0.09
8	A₁	735	697	3.10
9	A₁	524	497	0.03
10	A₂	3128	2967	0.00
11	A₂	1171	1111	0.00
12	A₂	991	940	0.00
13	A₂	961	911	0.00
14	A₂	376	356	0.00
15	B₁	3130	2968	21.33
16	B₁	1156	1096	10.70
17	B₁	917	869	0.52
18	B₁	693	658	45.78
19	B₁	61	58	5.27
20	B₂	3212	3047	3.90
21	B₂	3086	2927	67.31
22	B₂	1513	1435	0.00
23	B₂	1382	1311	2.11
24	B₂	1282	1216	7.36
25	B₂	989	938	7.87
26	B₂	837	794	0.63
27	B₂	657	623	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.248
C2	0.000	1.348	0.002
C3	0.000	-1.348	0.002
C4	0.000	0.664	-1.337
C5	0.000	-0.664	-1.337
H6	-0.886	1.979	0.132
H7	0.886	1.979	0.132
H8	0.886	-1.979	0.132
H9	-0.886	-1.979	0.132
H10	0.000	1.264	-2.244
H11	0.000	-1.264	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8354	1.8354	2.6694	2.6694	2.4386	2.4386	2.4386	2.4386	3.7137	3.7137
C2	1.8354		2.6954	1.5037	2.4172	1.0953	1.0953	3.4449	3.4449	2.2475	3.4447
C3	1.8354	2.6954		2.4172	1.5037	3.4449	3.4449	1.0953	1.0953	3.4447	2.2475
C4	2.6694	1.5037	2.4172		1.3288	2.1611	2.1611	3.1511	3.1511	1.0869	2.1309
C5	2.6694	2.4172	1.5037	1.3288		3.1511	3.1511	2.1611	2.1611	2.1309	1.0869
H6	2.4386	1.0953	3.4449	2.1611	3.1511		1.7717	4.3361	3.9576	2.6341	4.1163
H7	2.4386	1.0953	3.4449	2.1611	3.1511	1.7717		3.9576	4.3361	2.6341	4.1163
H8	2.4386	3.4449	1.0953	3.1511	2.1611	4.3361	3.9576		1.7717	4.1163	2.6341
H9	2.4386	3.4449	1.0953	3.1511	2.1611	3.9576	4.3361	1.7717		4.1163	2.6341
H10	3.7137	2.2475	3.4447	1.0869	2.1309	2.6341	2.6341	4.1163	4.1163		2.5282
H11	3.7137	3.4447	2.2475	2.1309	1.0869	4.1163	4.1163	2.6341	2.6341	2.5282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.725	S1	C2	H6	110.045
S1	C2	H7	110.045	S1	C3	C5	105.725
S1	C3	H8	110.045	S1	C3	H9	110.045
C2	S1	C3	94.494	C2	C4	C5	117.027
C2	C4	H10	119.487	C3	C5	C4	117.027
C3	C5	H11	119.487	C4	C2	H6	111.542
C4	C2	H7	111.542	C4	C5	H11	123.486
C5	C3	H8	111.542	C5	C3	H9	111.542
C5	C4	H10	123.486	H6	C2	H7	107.947
H8	C3	H9	107.947

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	S	0.095
2	C	-0.501
3	C	-0.501
4	C	-0.129
5	C	-0.129
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.176
11	H	0.176

<r²>	128.480
(<r²>)^1/2	11.335

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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