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	hartrees
Energy at 0K	-554.222281
Energy at 298.15K	-554.228985
HF Energy	-554.222281
Nuclear repulsion energy	216.639127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3072	15.15
2	A₁	3069	2934	0.42
3	A₁	1738	1662	7.31
4	A₁	1483	1417	5.90
5	A₁	1296	1239	0.01
6	A₁	1148	1097	0.49
7	A₁	970	927	0.19
8	A₁	732	700	2.44
9	A₁	519	496	0.02
10	A₂	3108	2971	0.00
11	A₂	1160	1109	0.00
12	A₂	994	950	0.00
13	A₂	946	904	0.00
14	A₂	380	363	0.00
15	B₁	3109	2972	16.19
16	B₁	1142	1092	11.85
17	B₁	896	857	1.94
18	B₁	689	659	45.40
19	B₁	38	36	4.32
20	B₂	3189	3049	3.38
21	B₂	3070	2935	64.69
22	B₂	1479	1414	0.46
23	B₂	1374	1313	3.07
24	B₂	1257	1202	5.04
25	B₂	980	937	10.07
26	B₂	835	798	0.68
27	B₂	657	628	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.242
C2	0.000	1.344	0.002
C3	0.000	-1.344	0.002
C4	0.000	0.661	-1.330
C5	0.000	-0.661	-1.330
H6	-0.883	1.971	0.133
H7	0.883	1.971	0.133
H8	0.883	-1.971	0.133
H9	-0.883	-1.971	0.133
H10	0.000	1.254	-2.235
H11	0.000	-1.254	-2.235

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8286	1.8286	2.6555	2.6555	2.4277	2.4277	2.4277	2.4277	3.6962	3.6962
C2	1.8286		2.6886	1.4976	2.4072	1.0903	1.0903	3.4329	3.4329	2.2391	3.4291
C3	1.8286	2.6886		2.4072	1.4976	3.4329	3.4329	1.0903	1.0903	3.4291	2.2391
C4	2.6555	1.4976	2.4072		1.3211	2.1529	2.1529	3.1372	3.1372	1.0823	2.1179
C5	2.6555	2.4072	1.4976	1.3211		3.1372	3.1372	2.1529	2.1529	2.1179	1.0823
H6	2.4277	1.0903	3.4329	2.1529	3.1372		1.7658	4.3187	3.9412	2.6263	4.0969
H7	2.4277	1.0903	3.4329	2.1529	3.1372	1.7658		3.9412	4.3187	2.6263	4.0969
H8	2.4277	3.4329	1.0903	3.1372	2.1529	4.3187	3.9412		1.7658	4.0969	2.6263
H9	2.4277	3.4329	1.0903	3.1372	2.1529	3.9412	4.3187	1.7658		4.0969	2.6263
H10	3.6962	2.2391	3.4291	1.0823	2.1179	2.6263	2.6263	4.0969	4.0969		2.5088
H11	3.6962	3.4291	2.2391	2.1179	1.0823	4.0969	4.0969	2.6263	2.6263	2.5088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.515	S1	C2	H6	109.959
S1	C2	H7	109.959	S1	C3	C5	105.515
S1	C3	H8	109.959	S1	C3	H9	109.959
C2	S1	C3	94.640	C2	C4	C5	117.165
C2	C4	H10	119.557	C3	C5	C4	117.165
C3	C5	H11	119.557	C4	C2	H6	111.623
C4	C2	H7	111.623	C4	C5	H11	123.278
C5	C3	H8	111.623	C5	C3	H9	111.623
C5	C4	H10	123.278	H6	C2	H7	108.151
H8	C3	H9	108.151

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.122
2	C	-0.109
3	C	-0.109
4	C	-0.164
5	C	-0.164
6	H	0.101
7	H	0.101
8	H	0.101
9	H	0.101
10	H	0.132
11	H	0.132

<r²>	127.807
(<r²>)^1/2	11.305

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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