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	hartrees
Energy at 0K	-36.325518
Energy at 298.15K	-36.332314
Nuclear repulsion energy	85.950472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3111	12.85
2	A	3185	3076	3.01
3	A	3143	3035	28.77
4	A	3086	2980	61.42
5	A	3071	2965	13.72
6	A	3019	2915	50.57
7	A	1639	1583	17.74
8	A	1492	1441	0.76
9	A	1472	1421	2.18
10	A	1337	1292	0.62
11	A	1314	1269	4.51
12	A	1266	1222	18.55
13	A	1196	1155	2.42
14	A	1132	1093	0.75
15	A	1100	1062	1.29
16	A	1012	977	6.59
17	A	987	953	4.37
18	A	914	882	3.38
19	A	903	872	0.82
20	A	854	824	2.48
21	A	781	754	28.83
22	A	685	661	63.26
23	A	670	647	17.76
24	A	640	618	11.28
25	A	487	471	0.62
26	A	395	381	2.96
27	A	178	172	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.068	-0.707	0.195
H2	-1.265	-0.842	1.271
H3	-1.827	-1.253	-0.386
C4	-0.979	0.801	-0.171
H5	-1.695	1.386	0.432
H6	-1.233	0.961	-1.238
C7	1.356	0.171	0.050
H8	2.443	0.241	0.129
C9	0.474	1.210	0.077
H10	0.783	2.253	0.180
S11	0.610	-1.441	-0.166

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1018	1.1004	1.5541	2.1980	2.2049	2.5818	3.6369	2.4625	3.4914	1.8670
H2	1.1018		1.7968	2.2042	2.4191	3.0889	3.0631	4.0277	2.9419	3.8683	2.4371
H3	1.1004	1.7968		2.2319	2.7659	2.4449	3.5135	4.5523	3.4014	4.4071	2.4542
C4	1.5541	2.2042	2.2319		1.1043	1.1079	2.4278	3.4799	1.5293	2.3103	2.7481
H5	2.1980	2.4191	2.7659	1.1043		1.7834	3.3056	4.3038	2.2046	2.6375	3.6968
H6	2.2049	3.0889	2.4449	1.1079	1.7834		2.9975	3.9873	2.1691	2.7829	3.2123
C7	2.5818	3.0631	3.5135	2.4278	3.3056	2.9975		1.0921	1.3624	2.1629	1.7895
H8	3.6369	4.0277	4.5523	3.4799	4.3038	3.9873	1.0921		2.1948	2.6086	2.5048
C9	2.4625	2.9419	3.4014	1.5293	2.2046	2.1691	1.3624	2.1948		1.0933	2.6655
H10	3.4914	3.8683	4.4071	2.3103	2.6375	2.7829	2.1629	2.6086	1.0933		3.7145
S11	1.8670	2.4371	2.4542	2.7481	3.6968	3.2123	1.7895	2.5048	2.6655	3.7145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.398	C1	C4	H6	110.727
C1	C4	C9	105.993	C1	S11	C7	89.806
H2	C1	H3	109.353	H2	C1	C4	111.032
H2	C1	S11	107.534	H3	C1	C4	113.344
H3	C1	S11	108.834	C4	C1	S11	106.527
C4	C9	C7	114.064	C4	C9	H10	122.632
H5	C4	H6	107.450	H5	C4	C9	112.669
H6	C4	C9	109.639	C7	C9	H10	123.097
H8	C7	C9	126.450	H8	C7	S11	118.732
C9	C7	S11	114.809

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

using model chemistry: B3LYP/CEP-31G*

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	-0.385
2	H	0.179
3	H	0.190
4	C	-0.184
5	H	0.150
6	H	0.149
7	C	-0.341
8	H	0.299
9	C	-0.269
10	H	0.296
11	S	-0.083

	x	y	z	Total
	-1.113	1.394	0.232	1.799
CHELPG
AIM
ESP

	x	y	z
x	9.276	-0.778	-0.120
y	-0.778	10.295	0.409
z	-0.120	0.409	5.177

<r²>	94.804
(<r²>)^1/2	9.737

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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