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	hartrees
Energy at 0K	-52.246728
Energy at 298.15K	-52.254187
Nuclear repulsion energy	118.305444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3070	32.19
2	A	3134	3035	28.48
3	A	3118	3020	30.03
4	A	3089	2991	32.65
5	A	3063	2966	36.42
6	A	3049	2953	19.69
7	A	1678	1625	351.68
8	A	1504	1456	2.59
9	A	1492	1445	8.32
10	A	1475	1429	10.68
11	A	1365	1322	0.75
12	A	1326	1284	5.19
13	A	1307	1266	11.95
14	A	1244	1205	1.88
15	A	1190	1152	2.81
16	A	1119	1084	8.60
17	A	1073	1039	23.39
18	A	1038	1005	8.85
19	A	1025	992	78.71
20	A	911	883	19.46
21	A	877	850	10.53
22	A	840	814	17.46
23	A	646	626	5.10
24	A	595	576	27.50
25	A	570	552	28.50
26	A	466	452	1.93
27	A	454	439	1.19
28	A	385	373	3.12
29	A	220	213	2.39
30	A	120	117	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.150	-1.201	0.199
H2	0.612	-2.044	-0.338
H3	0.151	-1.447	1.278
C4	-1.279	-0.860	-0.296
H5	-2.025	-1.571	0.097
H6	-1.314	-0.904	-1.398
C7	-1.614	0.587	0.177
H8	-1.875	0.625	1.246
H9	-2.411	1.054	-0.417
C10	1.046	0.049	0.011
O11	2.286	0.061	-0.061
S12	-0.011	1.604	-0.078

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1009	1.1061	1.5513	2.2093	2.1872	2.5122	2.9214	3.4683	1.5489	2.4944	2.8237
H2	1.1009		1.7834	2.2317	2.7145	2.4761	3.4845	3.9774	4.3294	2.1652	2.7034	3.7099
H3	1.1061	1.7834		2.2065	2.4789	3.0985	2.9092	2.8984	3.9614	2.1545	2.9369	3.3427
C4	1.5513	2.2317	2.2065		1.1036	1.1030	1.5587	2.2223	2.2269	2.5149	3.6897	2.7795
H5	2.2093	2.7145	2.4789	1.1036		1.7855	2.1986	2.4830	2.7031	3.4730	4.6126	3.7642
H6	2.1872	2.4761	3.0985	1.1030	1.7855		2.1896	3.1052	2.4499	2.9084	3.9592	3.1190
C7	2.5122	3.4845	2.9092	1.5587	2.1986	2.1896		1.1006	1.0985	2.7184	3.9424	1.9150
H8	2.9214	3.9774	2.8984	2.2223	2.4830	3.1052	1.1006		1.7985	3.2231	4.3981	2.4868
H9	3.4683	4.3294	3.9614	2.2269	2.7031	2.4499	1.0985	1.7985		3.6253	4.8141	2.4851
C10	1.5489	2.1652	2.1545	2.5149	3.4730	2.9084	2.7184	3.2231	3.6253		1.2426	1.8827
O11	2.4944	2.7034	2.9369	3.6897	4.6126	3.9592	3.9424	4.3981	4.8141	1.2426		2.7676
S12	2.8237	3.7099	3.3427	2.7795	3.7642	3.1190	1.9150	2.4868	2.4851	1.8827	2.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.532	C1	C4	H6	109.826
C1	C4	C7	107.763	C1	C10	O11	126.297
C1	C10	S12	110.365	H2	C1	H3	107.818
H2	C1	C4	113.507	H2	C1	C10	108.413
H3	C1	C4	111.162	H3	C1	C10	107.305
C4	C1	C10	108.427	C4	C7	H8	112.222
C4	C7	H9	112.724	C4	C7	S12	105.831
H5	C4	H6	108.030	H5	C4	C7	110.171
H6	C4	C7	109.509	C7	S12	C10	91.417
H8	C7	H9	109.737	H8	C7	S12	108.045
H9	C7	S12	108.020	O11	C10	S12	123.334

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

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	-0.113
2	H	0.197
3	H	0.162
4	C	-0.209
5	H	0.169
6	H	0.163
7	C	-0.538
8	H	0.195
9	H	0.213
10	C	-0.370
11	O	-0.039
12	S	0.171

	x	y	z	Total
	-4.355	-2.365	0.488	4.979
CHELPG
AIM
ESP

	x	y	z
x	11.020	-0.530	-0.226
y	-0.530	9.867	-0.294
z	-0.226	-0.294	5.525

<r²>	138.825
(<r²>)^1/2	11.782

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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