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	hartrees
Energy at 0K	-554.188596
Energy at 298.15K	-554.195487
Nuclear repulsion energy	217.394041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3102	5.40
2	A	3194	3072	1.56
3	A	3133	3013	8.98
4	A	3075	2957	34.68
5	A	3058	2941	9.43
6	A	3000	2885	37.35
7	A	1647	1584	14.73
8	A	1482	1425	1.72
9	A	1466	1410	2.89
10	A	1341	1290	0.44
11	A	1321	1271	3.91
12	A	1278	1229	14.07
13	A	1201	1155	2.36
14	A	1144	1100	0.90
15	A	1117	1074	0.79
16	A	1021	982	5.57
17	A	997	959	3.03
18	A	931	895	1.04
19	A	925	889	3.10
20	A	857	825	1.98
21	A	797	766	23.93
22	A	701	674	17.03
23	A	683	656	27.31
24	A	658	633	16.61
25	A	504	484	0.52
26	A	412	396	2.28
27	A	155	149	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	-1.262	0.193
H2	-0.050	-1.543	1.247
H3	0.122	-2.146	-0.411
C4	-1.387	-0.562	-0.162
H5	-2.208	-0.959	0.440
H6	-1.652	-0.739	-1.213
C7	0.115	1.275	0.075
H8	0.490	2.285	0.152
C9	-1.163	0.908	0.058
H10	-1.981	1.614	0.119
S11	1.271	-0.041	-0.082

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0908	1.0880	1.5315	2.1709	2.1785	2.5465	3.5921	2.4326	3.4527	1.8360
H2	1.0908		1.7724	2.1764	2.3768	3.0437	3.0558	4.0182	2.9427	3.8686	2.4014
H3	1.0880	1.7724		2.2022	2.7498	2.4025	3.4552	4.4822	3.3464	4.3407	2.4204
C4	1.5315	2.1764	2.2022		1.0925	1.0976	2.3840	3.4246	1.5027	2.2727	2.7094
H5	2.1709	2.3768	2.7498	1.0925		1.7574	3.2424	4.2289	2.1727	2.6022	3.6351
H6	2.1785	3.0437	2.4025	1.0976	1.7574		2.9719	3.9487	2.1362	2.7231	3.2102
C7	2.5465	3.0558	3.4552	2.3840	3.2424	2.9719		1.0808	1.3294	2.1235	1.7587
H8	3.5921	4.0182	4.4822	3.4246	4.2289	3.9487	1.0808		2.1538	2.5611	2.4651
C9	2.4326	2.9427	3.3464	1.5027	2.1727	2.1362	1.3294	2.1538		1.0823	2.6161
H10	3.4527	3.8686	4.3407	2.2727	2.6022	2.7231	2.1235	2.5611	1.0823		3.6544
S11	1.8360	2.4014	2.4204	2.7094	3.6351	3.2102	1.7587	2.4651	2.6161	3.6544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.535	C1	C4	H6	110.829
C1	C4	C9	106.582	C1	S11	C7	90.185
H2	C1	H3	108.872	H2	C1	C4	111.072
H2	C1	S11	107.520	H3	C1	C4	113.341
H3	C1	S11	109.052	C4	C1	S11	106.793
C4	C9	C7	114.518	C4	C9	H10	122.243
H5	C4	H6	106.721	H5	C4	C9	112.736
H6	C4	C9	109.484	C7	C9	H10	123.077
H8	C7	C9	126.351	H8	C7	S11	118.531
C9	C7	S11	115.100

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: B3PW91/cc-pVTZ

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	C	-0.153
2	H	0.108
3	H	0.104
4	C	-0.129
5	H	0.091
6	H	0.094
7	C	-0.122
8	H	0.119
9	C	-0.173
10	H	0.123
11	S	-0.061

<r²>	126.997
(<r²>)^1/2	11.269

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)