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	hartrees
Energy at 0K	-553.819464
Energy at 298.15K	-553.826200
Nuclear repulsion energy	215.325903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3136	5.40
2	A	3142	3106	1.76
3	A	3081	3046	8.11
4	A	3018	2983	30.07
5	A	3000	2966	13.13
6	A	2933	2900	41.85
7	A	1589	1571	20.96
8	A	1441	1424	1.82
9	A	1423	1407	3.47
10	A	1296	1281	0.57
11	A	1280	1266	4.21
12	A	1235	1221	17.11
13	A	1163	1149	2.19
14	A	1108	1095	0.97
15	A	1086	1073	1.81
16	A	995	984	6.26
17	A	971	960	3.15
18	A	903	893	3.62
19	A	868	858	0.97
20	A	835	826	2.14
21	A	774	765	26.69
22	A	671	664	16.65
23	A	652	645	29.30
24	A	631	623	27.94
25	A	487	481	0.53
26	A	397	393	2.59
27	A	163	161	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	-1.270	0.205
H2	-0.070	-1.532	1.276
H3	0.111	-2.174	-0.389
C4	-1.400	-0.560	-0.173
H5	-2.240	-0.968	0.415
H6	-1.644	-0.731	-1.243
C7	0.124	1.283	0.078
H8	0.512	2.302	0.157
C9	-1.175	0.918	0.063
H10	-1.997	1.636	0.126
S11	1.284	-0.047	-0.086

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1030	1.0996	1.5421	2.1874	2.1951	2.5647	3.6208	2.4485	3.4795	1.8573
H2	1.1030		1.7937	2.1944	2.4024	3.0764	3.0657	4.0355	2.9484	3.8820	2.4271
H3	1.0996	1.7937		2.2218	2.7627	2.4276	3.4892	4.5267	3.3795	4.3849	2.4474
C4	1.5421	2.1944	2.2218		1.1039	1.1099	2.4051	3.4574	1.5137	2.2953	2.7338
H5	2.1874	2.4024	2.7627	1.1039		1.7777	3.2819	4.2812	2.1940	2.6305	3.6767
H6	2.1951	3.0764	2.4276	1.1099	1.7777		2.9878	3.9751	2.1551	2.7569	3.2211
C7	2.5647	3.0657	3.4892	2.4051	3.2819	2.9878		1.0923	1.3495	2.1507	1.7731
H8	3.6208	4.0355	4.5267	3.4574	4.2812	3.9751	1.0923		2.1838	2.5961	2.4845
C9	2.4485	2.9484	3.3795	1.5137	2.1940	2.1551	1.3495	2.1838		1.0933	2.6458
H10	3.4795	3.8820	4.3849	2.2953	2.6305	2.7569	2.1507	2.5961	1.0933		3.6937
S11	1.8573	2.4271	2.4474	2.7338	3.6767	3.2211	1.7731	2.4845	2.6458	3.6937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.422	C1	C4	H6	110.669
C1	C4	C9	106.496	C1	S11	C7	89.864
H2	C1	H3	109.053	H2	C1	C4	111.027
H2	C1	S11	107.394	H3	C1	C4	113.439
H3	C1	S11	109.021	C4	C1	S11	106.697
C4	C9	C7	114.160	C4	C9	H10	122.571
H5	C4	H6	106.838	H5	C4	C9	112.960
H6	C4	C9	109.495	C7	C9	H10	123.050
H8	C7	C9	126.521	H8	C7	S11	118.293
C9	C7	S11	115.171

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

using model chemistry: PBEPBE/6-31+G**

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	-0.490
2	H	0.214
3	H	0.202
4	C	-0.389
5	H	0.179
6	H	0.186
7	C	-0.215
8	H	0.178
9	C	-0.055
10	H	0.152
11	S	0.038

	x	y	z	Total
	-1.572	-0.487	0.157	1.653
CHELPG
AIM
ESP

	x	y	z
x	11.906	-0.038	-0.086
y	-0.038	9.887	0.144
z	-0.086	0.144	7.477

<r²>	129.369
(<r²>)^1/2	11.374

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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