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	hartrees
Energy at 0K	-553.829925
Energy at 298.15K	-553.836545
Nuclear repulsion energy	214.033683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3111	15.45
2	A₁	2954	2937	0.08
3	A₁	1670	1660	7.14
4	A₁	1403	1394	5.83
5	A₁	1228	1221	0.44
6	A₁	1088	1081	0.09
7	A₁	951	946	0.10
8	A₁	694	690	2.46
9	A₁	499	496	0.01
10	A₂	2991	2973	0.00
11	A₂	1088	1081	0.00
12	A₂	918	913	0.00
13	A₂	907	902	0.00
14	A₂	364	361	0.00
15	B₁	2993	2975	22.08
16	B₁	1075	1069	9.74
17	B₁	849	844	0.00
18	B₁	653	650	39.10
19	B₁	100	99	3.35
20	B₂	3105	3087	3.01
21	B₂	2954	2937	70.84
22	B₂	1398	1390	0.00
23	B₂	1307	1299	0.89
24	B₂	1181	1174	7.02
25	B₂	955	949	10.41
26	B₂	795	790	0.27
27	B₂	621	617	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.259
C2	0.000	1.355	-0.004
C3	0.000	-1.355	-0.004
C4	0.000	0.672	-1.342
C5	0.000	-0.672	-1.342
H6	-0.896	1.999	0.134
H7	0.896	1.999	0.134
H8	0.896	-1.999	0.134
H9	-0.896	-1.999	0.134
H10	0.000	1.274	-2.265
H11	0.000	-1.274	-2.265

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8529	1.8529	2.6869	2.6869	2.4628	2.4628	2.4628	2.4628	3.7472	3.7472
C2	1.8529		2.7105	1.5025	2.4288	1.1120	1.1120	3.4746	3.4746	2.2619	3.4672
C3	1.8529	2.7105		2.4288	1.5025	3.4746	3.4746	1.1120	1.1120	3.4672	2.2619
C4	2.6869	1.5025	2.4288		1.3436	2.1780	2.1780	3.1805	3.1805	1.1015	2.1532
C5	2.6869	2.4288	1.5025	1.3436		3.1805	3.1805	2.1780	2.1780	2.1532	1.1015
H6	2.4628	1.1120	3.4746	2.1780	3.1805		1.7923	4.3814	3.9980	2.6613	4.1555
H7	2.4628	1.1120	3.4746	2.1780	3.1805	1.7923		3.9980	4.3814	2.6613	4.1555
H8	2.4628	3.4746	1.1120	3.1805	2.1780	4.3814	3.9980		1.7923	4.1555	2.6613
H9	2.4628	3.4746	1.1120	3.1805	2.1780	3.9980	4.3814	1.7923		4.1555	2.6613
H10	3.7472	2.2619	3.4672	1.1015	2.1532	2.6613	2.6613	4.1555	4.1555		2.5476
H11	3.7472	3.4672	2.2619	2.1532	1.1015	4.1555	4.1555	2.6613	2.6613	2.5476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.938	S1	C2	H6	109.798
S1	C2	H7	109.798	S1	C3	C5	105.938
S1	C3	H8	109.798	S1	C3	H9	109.798
C2	S1	C3	94.011	C2	C4	C5	117.057
C2	C4	H10	119.814	C3	C5	C4	117.057
C3	C5	H11	119.814	C4	C2	H6	111.962
C4	C2	H7	111.962	C4	C5	H11	123.129
C5	C3	H8	111.962	C5	C3	H9	111.962
C5	C4	H10	123.129	H6	C2	H7	107.387
H8	C3	H9	107.387

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

using model chemistry: PBEPBE/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	-0.073
2	C	-0.084
3	C	-0.084
4	C	-0.024
5	C	-0.024
6	H	0.073
7	H	0.073
8	H	0.073
9	H	0.073
10	H	-0.002
11	H	-0.002

<r²>	130.341
(<r²>)^1/2	11.417

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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