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	hartrees
Energy at 0K	-628.500123
Energy at 298.15K	-628.507853
HF Energy	-627.417042
Nuclear repulsion energy	292.376374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3011	11.99
2	A	3172	3004	5.91
3	A	3159	2991	10.71
4	A	3107	2942	20.42
5	A	3101	2937	20.61
6	A	3084	2921	6.77
7	A	1788	1693	285.08
8	A	1536	1455	1.10
9	A	1523	1443	8.82
10	A	1496	1417	10.33
11	A	1388	1315	0.25
12	A	1348	1276	11.65
13	A	1334	1263	4.14
14	A	1279	1211	2.61
15	A	1214	1150	2.54
16	A	1147	1086	9.87
17	A	1100	1042	61.00
18	A	1057	1001	7.63
19	A	1053	997	45.80
20	A	948	898	10.35
21	A	895	848	12.18
22	A	858	812	13.89
23	A	729	691	1.49
24	A	638	604	43.52
25	A	613	580	11.64
26	A	489	463	1.40
27	A	478	453	1.38
28	A	413	391	3.61
29	A	253	240	1.28
30	A	125	119	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.115	1.417	0.195
H2	-0.584	2.252	-0.328
H3	-0.096	1.656	1.266
C4	1.273	1.056	-0.309
H5	2.038	1.760	0.030
H6	1.275	1.048	-1.402
C7	1.561	-0.357	0.205
H8	1.815	-0.343	1.267
H9	2.371	-0.837	-0.345
C10	-0.994	0.185	0.024
O11	-2.197	0.168	-0.052
S12	0.026	-1.293	-0.048

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0916	1.0972	1.5198	2.1857	2.1490	2.4399	2.8238	3.3988	1.5235	2.4405	2.7240
H2	1.0916		1.7702	2.2093	2.6915	2.4617	3.4193	3.8781	4.2753	2.1374	2.6499	3.6081
H3	1.0972	1.7702		2.1705	2.4671	3.0602	2.8142	2.7656	3.8593	2.1244	2.8925	3.2301
C4	1.5198	2.2093	2.1705		1.0934	1.0937	1.5301	2.1760	2.1885	2.4513	3.5907	2.6718
H5	2.1857	2.6915	2.4671	1.0934		1.7723	2.1766	2.4500	2.6449	3.4165	4.5246	3.6567
H6	2.1490	2.4617	3.0602	1.0937	1.7723		2.1536	3.0587	2.4235	2.8159	3.8275	2.9790
C7	2.4399	3.4193	2.8142	1.5301	2.1766	2.1536		1.0929	1.0909	2.6178	3.8028	1.8154
H8	2.8238	3.8781	2.7656	2.1760	2.4500	3.0587	1.0929		1.7757	3.1172	4.2546	2.4153
H9	3.3988	4.2753	3.8593	2.1885	2.6449	2.4235	1.0909	1.7757		3.5363	4.6866	2.4078
C10	1.5235	2.1374	2.1244	2.4513	3.4165	2.8159	2.6178	3.1172	3.5363		1.2054	1.7966
O11	2.4405	2.6499	2.8925	3.5907	4.5246	3.8275	3.8028	4.2546	4.6866	1.2054		2.6597
S12	2.7240	3.6081	3.2301	2.6718	3.6567	2.9790	1.8154	2.4153	2.4078	1.7966	2.6597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.509	C1	C4	H6	109.544
C1	C4	C7	106.260	C1	C10	O11	126.455
C1	C10	S12	109.996	H2	C1	H3	107.943
H2	C1	C4	114.569	H2	C1	C10	108.507
H3	C1	C4	111.043	H3	C1	C10	107.193
C4	C1	C10	107.319	C4	C7	H8	111.020
C4	C7	H9	112.148	C4	C7	S12	105.678
H5	C4	H6	108.256	H5	C4	C7	111.031
H6	C4	C7	109.197	C7	S12	C10	92.893
H8	C7	H9	108.813	H8	C7	S12	109.791
H9	C7	S12	109.338	O11	C10	S12	123.549

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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