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	hartrees
Energy at 0K	-629.578402
Energy at 298.15K	-629.586014
Nuclear repulsion energy	291.589555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3008	9.19
2	A	3099	2997	8.28
3	A	3080	2979	20.51
4	A	3050	2949	16.12
5	A	3039	2939	23.55
6	A	3021	2921	5.92
7	A	1790	1731	423.28
8	A	1502	1453	1.02
9	A	1491	1441	5.99
10	A	1463	1414	7.61
11	A	1358	1314	0.42
12	A	1316	1273	5.05
13	A	1302	1259	4.78
14	A	1249	1207	1.71
15	A	1183	1144	2.21
16	A	1117	1080	5.14
17	A	1056	1021	49.18
18	A	1029	995	0.32
19	A	1023	989	50.24
20	A	912	882	9.08
21	A	868	839	5.15
22	A	833	806	18.04
23	A	687	664	1.98
24	A	620	600	33.69
25	A	597	577	17.01
26	A	484	468	1.77
27	A	477	461	1.59
28	A	400	387	4.04
29	A	225	217	1.11
30	A	131	127	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.419	0.184
H2	-0.573	2.248	-0.358
H3	-0.134	1.675	1.248
C4	1.288	1.065	-0.281
H5	2.036	1.756	0.111
H6	1.337	1.107	-1.370
C7	1.576	-0.368	0.184
H8	1.859	-0.402	1.236
H9	2.359	-0.847	-0.400
C10	-1.003	0.186	0.019
O11	-2.199	0.174	-0.052
S12	0.017	-1.296	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0888	1.0946	1.5245	2.1834	2.1530	2.4641	2.8877	3.4088	1.5254	2.4346	2.7278
H2	1.0888		1.7604	2.2060	2.6957	2.4441	3.4287	3.9337	4.2631	2.1399	2.6536	3.6066
H3	1.0946	1.7604		2.1753	2.4512	3.0564	2.8691	2.8783	3.9101	2.1169	2.8646	3.2424
C4	1.5245	2.2060	2.1753		1.0905	1.0912	1.5345	2.1864	2.1948	2.4726	3.6065	2.6925
H5	2.1834	2.6957	2.4512	1.0905		1.7616	2.1742	2.4398	2.6715	3.4218	4.5236	3.6623
H6	2.1530	2.4441	3.0564	1.0912	1.7616		2.1563	3.0566	2.4091	2.8733	3.8874	3.0466
C7	2.4641	3.4287	2.8691	1.5345	2.1742	2.1563		1.0898	1.0874	2.6436	3.8212	1.8286
H8	2.8877	3.9337	2.8783	2.1864	2.4398	3.0566	1.0898		1.7675	3.1650	4.2958	2.4135
H9	3.4088	4.2631	3.9101	2.1948	2.6715	2.4091	1.0874	1.7675		3.5423	4.6838	2.4116
C10	1.5254	2.1399	2.1169	2.4726	3.4218	2.8733	2.6436	3.1650	3.5423		1.1978	1.8004
O11	2.4346	2.6536	2.8646	3.6065	4.5236	3.8874	3.8212	4.2958	4.6838	1.1978		2.6590
S12	2.7278	3.6066	3.2424	2.6925	3.6623	3.0466	1.8286	2.4135	2.4116	1.8004	2.6590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.157	C1	C4	H6	109.684
C1	C4	C7	107.323	C1	C10	O11	126.351
C1	C10	S12	109.933	H2	C1	H3	107.467
H2	C1	C4	114.133	H2	C1	C10	108.736
H3	C1	C4	111.249	H3	C1	C10	106.641
C4	C1	C10	108.335	C4	C7	H8	111.726
C4	C7	H9	112.557	C4	C7	S12	106.046
H5	C4	H6	107.693	H5	C4	C7	110.707
H6	C4	C7	109.255	C7	S12	C10	93.513
H8	C7	H9	108.547	H8	C7	S12	108.942
H9	C7	S12	108.920	O11	C10	S12	123.714

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.253
2	H	0.157
3	H	0.182
4	C	-0.115
5	H	0.148
6	H	0.170
7	C	-0.350
8	H	0.177
9	H	0.160
10	C	0.567
11	O	-0.641
12	S	-0.203

	x	y	z	Total
	3.960	1.617	0.354	4.292
CHELPG
AIM
ESP

	x	y	z
x	11.859	-0.448	0.094
y	-0.448	11.186	0.113
z	0.094	0.113	7.930

<r²>	179.050
(<r²>)^1/2	13.381

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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