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	hartrees
Energy at 0K	-553.227624
Energy at 298.15K	-553.234344
HF Energy	-552.525446
Nuclear repulsion energy	215.850768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3076	13.08
2	A₁	3098	2937	0.05
3	A₁	1692	1604	7.76
4	A₁	1513	1434	5.23
5	A₁	1327	1258	0.71
6	A₁	1155	1095	0.28
7	A₁	977	926	0.06
8	A₁	738	700	1.77
9	A₁	521	494	0.10
10	A₂	3149	2984	0.00
11	A₂	1142	1083	0.00
12	A₂	987	936	0.00
13	A₂	918	870	0.00
14	A₂	358	339	0.00
15	B₁	3150	2986	15.44
16	B₁	1133	1074	16.93
17	B₁	926	878	0.57
18	B₁	654	620	48.89
19	B₁	65	61	3.64
20	B₂	3220	3052	2.16
21	B₂	3099	2937	57.88
22	B₂	1507	1428	0.01
23	B₂	1379	1307	3.10
24	B₂	1287	1220	10.93
25	B₂	995	943	5.08
26	B₂	828	785	0.68
27	B₂	659	624	0.05

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	0.667	-1.334
C5	0.000	-0.667	-1.334
H6	-0.885	1.972	0.124
H7	0.885	1.972	0.124
H8	0.885	-1.972	0.124
H9	-0.885	-1.972	0.124
H10	0.000	1.258	-2.242
H11	0.000	-1.258	-2.242

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8382	1.8382	2.6693	2.6693	2.4371	2.4371	2.4371	2.4371	3.7120	3.7120
C2	1.8382		2.6932	1.4969	2.4148	1.0909	1.0909	3.4366	3.4366	2.2429	3.4361
C3	1.8382	2.6932		2.4148	1.4969	3.4366	3.4366	1.0909	1.0909	3.4361	2.2429
C4	2.6693	1.4969	2.4148		1.3331	2.1482	2.1482	3.1419	3.1419	1.0833	2.1279
C5	2.6693	2.4148	1.4969	1.3331		3.1419	3.1419	2.1482	2.1482	2.1279	1.0833
H6	2.4371	1.0909	3.4366	2.1482	3.1419		1.7706	4.3226	3.9433	2.6252	4.1004
H7	2.4371	1.0909	3.4366	2.1482	3.1419	1.7706		3.9433	4.3226	2.6252	4.1004
H8	2.4371	3.4366	1.0909	3.1419	2.1482	4.3226	3.9433		1.7706	4.1004	2.6252
H9	2.4371	3.4366	1.0909	3.1419	2.1482	3.9433	4.3226	1.7706		4.1004	2.6252
H10	3.7120	2.2429	3.4361	1.0833	2.1279	2.6252	2.6252	4.1004	4.1004		2.5161
H11	3.7120	3.4361	2.2429	2.1279	1.0833	4.1004	4.1004	2.6252	2.6252	2.5161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.878	S1	C2	H6	109.981
S1	C2	H7	109.981	S1	C3	C5	105.878
S1	C3	H8	109.981	S1	C3	H9	109.981
C2	S1	C3	94.205	C2	C4	C5	117.019
C2	C4	H10	119.889	C3	C5	C4	117.019
C3	C5	H11	119.889	C4	C2	H6	111.251
C4	C2	H7	111.251	C4	C5	H11	123.092
C5	C3	H8	111.251	C5	C3	H9	111.251
C5	C4	H10	123.092	H6	C2	H7	108.487
H8	C3	H9	108.487

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

using model chemistry: MP2/TZVP

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

using model chemistry: MP2/TZVP

States and conformations

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