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	hartrees
Energy at 0K	-554.146356
Energy at 298.15K	-554.153049
HF Energy	-554.146356
Nuclear repulsion energy	215.716918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3078	16.07
2	A₁	3080	2934	0.25
3	A₁	1743	1660	10.37
4	A₁	1491	1420	7.38
5	A₁	1306	1244	0.26
6	A₁	1148	1094	0.20
7	A₁	971	925	0.14
8	A₁	733	698	3.06
9	A₁	522	498	0.07
10	A₂	3125	2977	0.00
11	A₂	1158	1103	0.00
12	A₂	987	940	0.00
13	A₂	950	905	0.00
14	A₂	373	356	0.00
15	B₁	3126	2978	11.67
16	B₁	1142	1088	13.80
17	B₁	906	863	2.32
18	B₁	689	656	56.26
19	B₁	37	35	5.93
20	B₂	3207	3055	3.62
21	B₂	3080	2934	64.73
22	B₂	1486	1416	0.58
23	B₂	1370	1305	2.43
24	B₂	1270	1210	7.98
25	B₂	982	936	9.32
26	B₂	833	794	0.64
27	B₂	655	624	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.248
C2	0.000	1.348	0.003
C3	0.000	-1.348	0.003
C4	0.000	0.665	-1.337
C5	0.000	-0.665	-1.337
H6	-0.886	1.977	0.132
H7	0.886	1.977	0.132
H8	0.886	-1.977	0.132
H9	-0.886	-1.977	0.132
H10	0.000	1.264	-2.244
H11	0.000	-1.264	-2.244

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8352	1.8352	2.6697	2.6697	2.4377	2.4377	2.4377	2.4377	3.7140	3.7140
C2	1.8352		2.6958	1.5038	2.4184	1.0945	1.0945	3.4438	3.4438	2.2485	3.4451
C3	1.8352	2.6958		2.4184	1.5038	3.4438	3.4438	1.0945	1.0945	3.4451	2.2485
C4	2.6697	1.5038	2.4184		1.3306	2.1597	2.1597	3.1507	3.1507	1.0865	2.1315
C5	2.6697	2.4184	1.5038	1.3306		3.1507	3.1507	2.1597	2.1597	2.1315	1.0865
H6	2.4377	1.0945	3.4438	2.1597	3.1507		1.7720	4.3338	3.9550	2.6343	4.1152
H7	2.4377	1.0945	3.4438	2.1597	3.1507	1.7720		3.9550	4.3338	2.6343	4.1152
H8	2.4377	3.4438	1.0945	3.1507	2.1597	4.3338	3.9550		1.7720	4.1152	2.6343
H9	2.4377	3.4438	1.0945	3.1507	2.1597	3.9550	4.3338	1.7720		4.1152	2.6343
H10	3.7140	2.2485	3.4451	1.0865	2.1315	2.6343	2.6343	4.1152	4.1152		2.5273
H11	3.7140	3.4451	2.2485	2.1315	1.0865	4.1152	4.1152	2.6343	2.6343	2.5273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.746	S1	C2	H6	110.032
S1	C2	H7	110.032	S1	C3	C5	105.746
S1	C3	H8	110.032	S1	C3	H9	110.032
C2	S1	C3	94.520	C2	C4	C5	116.994
C2	C4	H10	119.593	C3	C5	C4	116.994
C3	C5	H11	119.593	C4	C2	H6	111.472
C4	C2	H7	111.472	C4	C5	H11	123.414
C5	C3	H8	111.472	C5	C3	H9	111.472
C5	C4	H10	123.414	H6	C2	H7	108.088
H8	C3	H9	108.088

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

using model chemistry: wB97X-D/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	-0.024
2	C	-0.498
3	C	-0.498
4	C	-0.040
5	C	-0.040
6	H	0.193
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.163
11	H	0.163

<r²>	128.913
(<r²>)^1/2	11.354

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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