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	hartrees
Energy at 0K	-52.257685
Energy at 298.15K	-52.265192
Nuclear repulsion energy	118.604268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3048	21.77
2	A	3088	3009	19.87
3	A	3071	2993	31.48
4	A	3044	2966	25.96
5	A	3015	2938	34.94
6	A	2999	2923	15.88
7	A	1672	1629	359.13
8	A	1513	1474	3.08
9	A	1500	1462	6.74
10	A	1483	1445	10.55
11	A	1369	1334	0.29
12	A	1327	1294	3.95
13	A	1306	1273	12.95
14	A	1248	1217	1.38
15	A	1190	1160	2.86
16	A	1126	1097	6.68
17	A	1068	1041	23.43
18	A	1040	1013	3.49
19	A	1022	996	77.41
20	A	907	884	18.31
21	A	874	852	4.78
22	A	838	817	19.22
23	A	647	630	4.25
24	A	594	579	21.97
25	A	570	556	32.26
26	A	465	453	1.92
27	A	453	441	0.93
28	A	384	375	3.13
29	A	218	212	2.00
30	A	119	116	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.153	-1.197	0.195
H2	0.611	-2.035	-0.343
H3	0.159	-1.449	1.267
C4	-1.276	-0.858	-0.291
H5	-2.014	-1.571	0.098
H6	-1.313	-0.902	-1.387
C7	-1.615	0.583	0.177
H8	-1.876	0.624	1.239
H9	-2.409	1.045	-0.415
C10	1.045	0.048	0.011
O11	2.283	0.063	-0.059
S12	-0.015	1.601	-0.079

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0955	1.1013	1.5466	2.2010	2.1766	2.5090	2.9196	3.4587	1.5429	2.4880	2.8164
H2	1.0955		1.7717	2.2240	2.7015	2.4645	3.4751	3.9693	4.3138	2.1574	2.6982	3.6987
H3	1.1013	1.7717		2.1984	2.4698	3.0834	2.9090	2.9045	3.9546	2.1456	2.9253	3.3378
C4	1.5466	2.2240	2.1984		1.0977	1.0977	1.5524	2.2130	2.2184	2.5095	3.6833	2.7716
H5	2.2010	2.7015	2.4698	1.0977		1.7737	2.1921	2.4776	2.6953	3.4620	4.5999	3.7537
H6	2.1766	2.4645	3.0834	1.0977	1.7737		2.1774	3.0891	2.4367	2.9011	3.9528	3.1082
C7	2.5090	3.4751	2.9090	1.5524	2.1921	2.1774		1.0949	1.0925	2.7179	3.9393	1.9137
H8	2.9196	3.9693	2.9045	2.2130	2.4776	3.0891	1.0949		1.7880	3.2201	4.3926	2.4810
H9	3.4587	4.3138	3.9546	2.2184	2.6953	2.4367	1.0925	1.7880		3.6196	4.8064	2.4806
C10	1.5429	2.1574	2.1456	2.5095	3.4620	2.9011	2.7179	3.2201	3.6196		1.2402	1.8816
O11	2.4880	2.6982	2.9253	3.6833	4.5999	3.9528	3.9393	4.3926	4.8064	1.2402		2.7645
S12	2.8164	3.6987	3.3378	2.7716	3.7537	3.1082	1.9137	2.4810	2.4806	1.8816	2.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.555	C1	C4	H6	109.630
C1	C4	C7	108.111	C1	C10	O11	126.408
C1	C10	S12	110.268	H2	C1	H3	107.511
H2	C1	C4	113.552	H2	C1	C10	108.520
H3	C1	C4	111.124	H3	C1	C10	107.289
C4	C1	C10	108.634	C4	C7	H8	112.272
C4	C7	H9	112.861	C4	C7	S12	105.716
H5	C4	H6	107.787	H5	C4	C7	110.444
H6	C4	C7	109.294	C7	S12	C10	91.464
H8	C7	H9	109.651	H8	C7	S12	107.994
H9	C7	S12	108.078	O11	C10	S12	123.322

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

using model chemistry: B3LYP/CEP-121G

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	-0.247
2	H	0.189
3	H	0.183
4	C	-0.282
5	H	0.161
6	H	0.168
7	C	-0.554
8	H	0.192
9	H	0.200
10	C	-0.177
11	O	-0.111
12	S	0.279

	x	y	z	Total
	-4.212	-2.218	0.475	4.784
CHELPG
AIM
ESP

	x	y	z
x	11.443	-0.508	-0.173
y	-0.508	10.328	-0.245
z	-0.173	-0.245	6.736

<r²>	138.531
(<r²>)^1/2	11.770

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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