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	hartrees
Energy at 0K	-554.212203
Energy at 298.15K	-554.218991
Nuclear repulsion energy	215.764783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3089	14.79
2	A₁	3059	2931	0.48
3	A₁	1730	1658	9.08
4	A₁	1469	1408	6.13
5	A₁	1285	1231	0.10
6	A₁	1133	1085	0.54
7	A₁	978	938	0.36
8	A₁	729	699	2.61
9	A₁	517	496	0.00
10	A₂	3102	2973	0.00
11	A₂	1140	1093	0.00
12	A₂	967	926	0.00
13	A₂	941	902	0.00
14	A₂	383	367	0.00
15	B₁	3104	2974	11.62
16	B₁	1124	1077	11.86
17	B₁	895	858	1.38
18	B₁	676	648	47.92
19	B₁	92	88	4.27
20	B₂	3200	3067	3.14
21	B₂	3059	2932	67.70
22	B₂	1463	1402	0.30
23	B₂	1365	1308	2.36
24	B₂	1241	1189	5.57
25	B₂	987	945	10.25
26	B₂	828	793	0.92
27	B₂	654	627	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.247
C2	0.000	1.348	-0.000
C3	0.000	-1.348	-0.000
C4	0.000	0.666	-1.332
C5	0.000	-0.666	-1.332
H6	-0.888	1.981	0.133
H7	0.888	1.981	0.133
H8	0.888	-1.981	0.133
H9	-0.888	-1.981	0.133
H10	0.000	1.261	-2.246
H11	0.000	-1.261	-2.246

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8367	1.8367	2.6636	2.6636	2.4399	2.4399	2.4399	2.4399	3.7135	3.7135
C2	1.8367		2.6965	1.4963	2.4147	1.0987	1.0987	3.4480	3.4480	2.2471	3.4427
C3	1.8367	2.6965		2.4147	1.4963	3.4480	3.4480	1.0987	1.0987	3.4427	2.2471
C4	2.6636	1.4963	2.4147		1.3320	2.1597	2.1597	3.1529	3.1529	1.0905	2.1330
C5	2.6636	2.4147	1.4963	1.3320		3.1529	3.1529	2.1597	2.1597	2.1330	1.0905
H6	2.4399	1.0987	3.4480	2.1597	3.1529		1.7770	4.3416	3.9613	2.6392	4.1182
H7	2.4399	1.0987	3.4480	2.1597	3.1529	1.7770		3.9613	4.3416	2.6392	4.1182
H8	2.4399	3.4480	1.0987	3.1529	2.1597	4.3416	3.9613		1.7770	4.1182	2.6392
H9	2.4399	3.4480	1.0987	3.1529	2.1597	3.9613	4.3416	1.7770		4.1182	2.6392
H10	3.7135	2.2471	3.4427	1.0905	2.1330	2.6392	2.6392	4.1182	4.1182		2.5229
H11	3.7135	3.4427	2.2471	2.1330	1.0905	4.1182	4.1182	2.6392	2.6392	2.5229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.646	S1	C2	H6	109.882
S1	C2	H7	109.882	S1	C3	C5	105.646
S1	C3	H8	109.882	S1	C3	H9	109.882
C2	S1	C3	94.458	C2	C4	C5	117.125
C2	C4	H10	119.783	C3	C5	C4	117.125
C3	C5	H11	119.783	C4	C2	H6	111.746
C4	C2	H7	111.746	C4	C5	H11	123.092
C5	C3	H8	111.746	C5	C3	H9	111.746
C5	C4	H10	123.092	H6	C2	H7	107.933
H8	C3	H9	107.933

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.500
2	C	-0.127
3	C	-0.127
4	C	0.361
5	C	0.361
6	H	-0.033
7	H	-0.033
8	H	-0.033
9	H	-0.033
10	H	-0.417
11	H	-0.417

<r²>	128.824
(<r²>)^1/2	11.350

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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