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	hartrees
Energy at 0K	-166.085999
Energy at 298.15K	-166.092768
Nuclear repulsion energy	144.124912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3143	10.44
2	A	3215	3090	3.85
3	A	3185	3061	21.72
4	A	3109	2988	49.86
5	A	3089	2969	13.54
6	A	3031	2913	45.19
7	A	1646	1582	14.48
8	A	1513	1454	4.26
9	A	1498	1440	4.30
10	A	1348	1296	5.47
11	A	1328	1277	4.22
12	A	1291	1241	21.45
13	A	1221	1174	2.18
14	A	1155	1111	0.52
15	A	1136	1092	0.67
16	A	1035	995	7.77
17	A	1016	977	4.17
18	A	940	903	1.54
19	A	917	882	6.46
20	A	856	823	2.35
21	A	774	744	21.22
22	A	698	671	86.56
23	A	669	643	18.79
24	A	619	595	2.90
25	A	493	474	0.58
26	A	403	388	2.23
27	A	131	126	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.271	0.445	0.142
H2	1.582	0.564	1.184
H3	2.092	0.719	-0.523
C4	0.714	-0.978	-0.131
H5	1.187	-1.705	0.543
H6	0.946	-1.293	-1.160
C7	-1.355	0.293	0.035
H8	-2.409	0.536	0.101
C9	-0.797	-0.934	0.057
H10	-1.380	-1.846	0.148
S11	-0.169	1.677	-0.153

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0934	1.0918	1.5525	2.1886	2.1965	2.6332	3.6819	2.4873	3.5044	1.9177
H2	1.0934		1.7884	2.2044	2.3907	3.0577	3.1653	4.1355	3.0285	3.9567	2.4676
H3	1.0918	1.7884		2.2213	2.7984	2.4023	3.5186	4.5485	3.3791	4.3693	2.4833
C4	1.5525	2.2044	2.2213		1.0981	1.1014	2.4341	3.4783	1.5234	2.2839	2.7977
H5	2.1886	2.3907	2.7984	1.0981		1.7686	3.2732	4.2602	2.1836	2.6011	3.7092
H6	2.1965	3.0577	2.4023	1.1014	1.7686		3.0396	4.0235	2.1560	2.7250	3.3281
C7	2.6332	3.1653	3.5186	2.4341	3.2732	3.0396		1.0834	1.3480	2.1429	1.8325
H8	3.6819	4.1355	4.5485	3.4783	4.2602	4.0235	1.0834		2.1815	2.5954	2.5273
C9	2.4873	3.0285	3.3791	1.5234	2.1836	2.1560	1.3480	2.1815		1.0869	2.6932
H10	3.5044	3.9567	4.3693	2.2839	2.6011	2.7250	2.1429	2.5954	1.0869		3.7379
S11	1.9177	2.4676	2.4833	2.7977	3.7092	3.3281	1.8325	2.5273	2.6932	3.7379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.135	C1	C4	H6	110.563
C1	C4	C9	107.926	C1	S11	C7	89.169
H2	C1	H3	109.856	H2	C1	C4	111.667
H2	C1	S11	106.856	H3	C1	C4	113.133
H3	C1	S11	108.046	C4	C1	S11	106.980
C4	C9	C7	115.798	C4	C9	H10	121.178
H5	C4	H6	107.042	H5	C4	C9	111.787
H6	C4	C9	109.403	C7	C9	H10	122.944
H8	C7	C9	127.258	H8	C7	S11	117.856
C9	C7	S11	114.879

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

using model chemistry: B3LYP/LANL2DZ

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	-0.628
2	H	0.256
3	H	0.245
4	C	-0.347
5	H	0.207
6	H	0.211
7	C	-0.436
8	H	0.243
9	C	-0.130
10	H	0.231
11	S	0.149

	x	y	z	Total
	0.725	-1.952	0.228	2.095
CHELPG
AIM
ESP

	x	y	z
x	8.830	-0.429	-0.019
y	-0.429	10.004	-0.413
z	-0.019	-0.413	4.481

<r²>	110.177
(<r²>)^1/2	10.497

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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