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	hartrees
Energy at 0K	-554.291903
Energy at 298.15K	-554.298683
Nuclear repulsion energy	215.853954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3073	15.23
2	A₁	3024	2924	0.48
3	A₁	1700	1644	9.18
4	A₁	1489	1440	6.67
5	A₁	1288	1246	0.06
6	A₁	1146	1108	0.64
7	A₁	955	924	0.17
8	A₁	709	685	2.31
9	A₁	513	496	0.00
10	A₂	3052	2952	0.00
11	A₂	1152	1114	0.00
12	A₂	980	947	0.00
13	A₂	951	919	0.00
14	A₂	385	372	0.00
15	B₁	3054	2953	12.65
16	B₁	1135	1097	11.11
17	B₁	903	873	0.98
18	B₁	684	662	46.93
19	B₁	100	97	3.92
20	B₂	3155	3051	3.73
21	B₂	3025	2925	66.63
22	B₂	1485	1436	0.27
23	B₂	1367	1322	3.08
24	B₂	1251	1209	4.09
25	B₂	969	937	9.90
26	B₂	824	797	0.64
27	B₂	634	613	0.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.249
C2	0.000	1.349	-0.002
C3	0.000	-1.349	-0.002
C4	0.000	0.663	-1.334
C5	0.000	-0.663	-1.334
H6	-0.882	1.978	0.133
H7	0.882	1.978	0.133
H8	0.882	-1.978	0.133
H9	-0.882	-1.978	0.133
H10	0.000	1.255	-2.241
H11	0.000	-1.255	-2.241

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8397	1.8397	2.6671	2.6671	2.4367	2.4367	2.4367	2.4367	3.7091	3.7091
C2	1.8397		2.6977	1.4987	2.4128	1.0917	1.0917	3.4446	3.4446	2.2414	3.4342
C3	1.8397	2.6977		2.4128	1.4987	3.4446	3.4446	1.0917	1.0917	3.4342	2.2414
C4	2.6671	1.4987	2.4128		1.3254	2.1587	2.1587	3.1471	3.1471	1.0831	2.1211
C5	2.6671	2.4128	1.4987	1.3254		3.1471	3.1471	2.1587	2.1587	2.1211	1.0831
H6	2.4367	1.0917	3.4446	2.1587	3.1471		1.7635	4.3318	3.9565	2.6337	4.1067
H7	2.4367	1.0917	3.4446	2.1587	3.1471	1.7635		3.9565	4.3318	2.6337	4.1067
H8	2.4367	3.4446	1.0917	3.1471	2.1587	4.3318	3.9565		1.7635	4.1067	2.6337
H9	2.4367	3.4446	1.0917	3.1471	2.1587	3.9565	4.3318	1.7635		4.1067	2.6337
H10	3.7091	2.2414	3.4342	1.0831	2.1211	2.6337	2.6337	4.1067	4.1067		2.5095
H11	3.7091	3.4342	2.2414	2.1211	1.0831	4.1067	4.1067	2.6337	2.6337	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.600	S1	C2	H6	109.813
S1	C2	H7	109.813	S1	C3	C5	105.600
S1	C3	H8	109.813	S1	C3	H9	109.813
C2	S1	C3	94.309	C2	C4	C5	117.246
C2	C4	H10	119.619	C3	C5	C4	117.246
C3	C5	H11	119.619	C4	C2	H6	111.931
C4	C2	H7	111.931	C4	C5	H11	123.136
C5	C3	H8	111.931	C5	C3	H9	111.931
C5	C4	H10	123.136	H6	C2	H7	107.745
H8	C3	H9	107.745

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.556
2	C	-0.062
3	C	-0.062
4	C	-0.110
5	C	-0.110
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.139
11	H	0.139

<r²>	129.017
(<r²>)^1/2	11.359

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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