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	hartrees
Energy at 0K	-554.107162
Energy at 298.15K	-554.113940
Nuclear repulsion energy	215.651180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3083	16.98
2	A₁	3054	2927	0.21
3	A₁	1732	1660	6.71
4	A₁	1494	1431	7.04
5	A₁	1300	1246	0.29
6	A₁	1145	1097	0.44
7	A₁	973	932	0.08
8	A₁	726	696	2.79
9	A₁	519	497	0.01
10	A₂	3094	2965	0.00
11	A₂	1151	1104	0.00
12	A₂	974	933	0.00
13	A₂	952	912	0.00
14	A₂	377	361	0.00
15	B₁	3096	2967	20.73
16	B₁	1136	1089	9.98
17	B₁	909	871	0.12
18	B₁	683	655	45.00
19	B₁	102	98	4.97
20	B₂	3194	3061	3.14
21	B₂	3054	2927	67.74
22	B₂	1489	1427	0.02
23	B₂	1368	1311	1.88
24	B₂	1260	1208	6.96
25	B₂	985	944	8.39
26	B₂	826	792	0.55
27	B₂	650	623	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.250
C2	0.000	1.347	-0.001
C3	0.000	-1.347	-0.001
C4	0.000	0.666	-1.336
C5	0.000	-0.666	-1.336
H6	-0.885	1.981	0.133
H7	0.885	1.981	0.133
H8	0.885	-1.981	0.133
H9	-0.885	-1.981	0.133
H10	0.000	1.263	-2.244
H11	0.000	-1.263	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8381	1.8381	2.6696	2.6696	2.4401	2.4401	2.4401	2.4401	3.7149	3.7149
C2	1.8381		2.6945	1.4988	2.4152	1.0965	1.0965	3.4465	3.4465	2.2449	3.4416
C3	1.8381	2.6945		2.4152	1.4988	3.4465	3.4465	1.0965	1.0965	3.4416	2.2449
C4	2.6696	1.4988	2.4152		1.3312	2.1610	2.1610	3.1535	3.1535	1.0871	2.1316
C5	2.6696	2.4152	1.4988	1.3312		3.1535	3.1535	2.1610	2.1610	2.1316	1.0871
H6	2.4401	1.0965	3.4465	2.1610	3.1535		1.7692	4.3393	3.9623	2.6361	4.1178
H7	2.4401	1.0965	3.4465	2.1610	3.1535	1.7692		3.9623	4.3393	2.6361	4.1178
H8	2.4401	3.4465	1.0965	3.1535	2.1610	4.3393	3.9623		1.7692	4.1178	2.6361
H9	2.4401	3.4465	1.0965	3.1535	2.1610	3.9623	4.3393	1.7692		4.1178	2.6361
H10	3.7149	2.2449	3.4416	1.0871	2.1316	2.6361	2.6361	4.1178	4.1178		2.5256
H11	3.7149	3.4416	2.2449	2.1316	1.0871	4.1178	4.1178	2.6361	2.6361	2.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.814	S1	C2	H6	109.921
S1	C2	H7	109.921	S1	C3	C5	105.814
S1	C3	H8	109.921	S1	C3	H9	109.921
C2	S1	C3	94.269	C2	C4	C5	117.051
C2	C4	H10	119.629	C3	C5	C4	117.051
C3	C5	H11	119.629	C4	C2	H6	111.815
C4	C2	H7	111.815	C4	C5	H11	123.320
C5	C3	H8	111.815	C5	C3	H9	111.815
C5	C4	H10	123.320	H6	C2	H7	107.563
H8	C3	H9	107.563

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

using model chemistry: B3PW91/6-31G**

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	0.098
2	C	-0.433
3	C	-0.433
4	C	-0.087
5	C	-0.087
6	H	0.170
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.132
11	H	0.132

<r²>	128.544
(<r²>)^1/2	11.338

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

using model chemistry: B3PW91/6-31G**

States and conformations

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