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	hartrees
Energy at 0K	-624.217557
Energy at 298.15K	-624.225471
Nuclear repulsion energy	292.193617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	2986	9.01
2	A	3297	2976	4.98
3	A	3287	2967	12.53
4	A	3248	2932	16.81
5	A	3239	2923	17.50
6	A	3214	2901	4.89
7	A	1909	1723	298.76
8	A	1655	1494	1.25
9	A	1646	1485	10.68
10	A	1614	1457	13.44
11	A	1500	1354	0.91
12	A	1466	1323	9.33
13	A	1449	1308	2.71
14	A	1383	1248	2.33
15	A	1312	1185	2.26
16	A	1257	1135	4.34
17	A	1149	1037	15.95
18	A	1123	1013	64.31
19	A	1083	977	17.08
20	A	953	860	29.46
21	A	950	857	0.30
22	A	902	814	17.16
23	A	740	668	3.74
24	A	655	591	26.40
25	A	652	588	14.67
26	A	532	480	1.25
27	A	515	465	3.36
28	A	431	389	4.04
29	A	243	219	1.78
30	A	125	113	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	1.421	0.208
H2	-0.556	2.258	-0.308
H3	-0.079	1.644	1.271
C4	1.292	1.059	-0.301
H5	2.046	1.737	0.073
H6	1.306	1.083	-1.383
C7	1.568	-0.386	0.179
H8	1.855	-0.397	1.220
H9	2.339	-0.864	-0.406
C10	-0.991	0.191	0.021
O11	-2.190	0.189	-0.067
S12	0.002	-1.292	-0.036

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0805	1.0864	1.5330	2.1817	2.1552	2.4649	2.8600	3.4042	1.5251	2.4344	2.7261
H2	1.0805		1.7596	2.2028	2.6809	2.4499	3.4262	3.8977	4.2591	2.1372	2.6471	3.6039
H3	1.0864	1.7596		2.1662	2.4416	3.0457	2.8336	2.8118	3.8669	2.1226	2.8920	3.2149
C4	1.5330	2.2028	2.1662		1.0811	1.0827	1.5475	2.1792	2.1926	2.4632	3.5964	2.6951
H5	2.1817	2.6809	2.4416	1.0811		1.7593	2.1796	2.4306	2.6618	3.4084	4.5124	3.6567
H6	2.1552	2.4499	3.0457	1.0827	1.7593		2.1604	3.0446	2.4118	2.8357	3.8406	3.0266
C7	2.4649	3.4262	2.8336	1.5475	2.1796	2.1604		1.0807	1.0793	2.6279	3.8095	1.8221
H8	2.8600	3.8977	2.8118	2.1792	2.4306	3.0446	1.0807		1.7603	3.1435	4.2848	2.4111
H9	3.4042	4.2591	3.8669	2.1926	2.6618	2.4118	1.0793	1.7603		3.5193	4.6621	2.4050
C10	1.5251	2.1372	2.1226	2.4632	3.4084	2.8357	2.6279	3.1435	3.5193		1.2022	1.7857
O11	2.4344	2.6471	2.8920	3.5964	4.5124	3.8406	3.8095	4.2848	4.6621	1.2022		2.6452
S12	2.7261	3.6039	3.2149	2.6951	3.6567	3.0266	1.8221	2.4111	2.4050	1.7857	2.6452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.991	C1	C4	H6	109.768
C1	C4	C7	106.290	C1	C10	O11	125.998
C1	C10	S12	110.605	H2	C1	H3	108.594
H2	C1	C4	113.760	H2	C1	C10	109.026
H3	C1	C4	110.415	H3	C1	C10	107.546
C4	C1	C10	107.312	C4	C7	H8	110.773
C4	C7	H9	111.933	C4	C7	S12	105.942
H5	C4	H6	108.794	H5	C4	C7	110.780
H6	C4	C7	109.169	C7	S12	C10	93.499
H8	C7	H9	109.167	H8	C7	S12	109.673
H9	C7	S12	109.289	O11	C10	S12	123.394

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.533	-0.112
2	H	0.272	0.075
3	H	0.263	0.068
4	C	-0.447	-0.152
5	H	0.241	0.079
6	H	0.244	0.061
7	C	-0.614	-0.067
8	H	0.247	0.075
9	H	0.256	0.119
10	C	0.383	0.605
11	O	-0.558	-0.510
12	S	0.246	-0.242

	x	y	z	Total
	4.057	1.932	0.432	4.514
CHELPG	4.031	1.877	0.452	4.469
AIM
ESP

	x	y	z
x	9.155	-0.253	0.184
y	-0.253	8.124	0.132
z	0.184	0.132	5.569

<r²>	178.596
(<r²>)^1/2	13.364

All results from a given calculation for C4H6OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)