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	hartrees
Energy at 0K	-629.230367
Energy at 298.15K	-629.237952
Nuclear repulsion energy	287.002663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3055	8.12
2	A	3145	3012	8.50
3	A	3132	3000	18.70
4	A	3111	2979	12.50
5	A	3077	2947	22.23
6	A	3056	2926	6.32
7	A	1761	1687	327.15
8	A	1534	1470	1.71
9	A	1526	1461	10.15
10	A	1499	1436	11.90
11	A	1393	1334	0.46
12	A	1351	1293	6.71
13	A	1329	1273	7.59
14	A	1274	1221	1.80
15	A	1214	1163	2.93
16	A	1149	1101	5.73
17	A	1094	1048	22.79
18	A	1058	1013	7.78
19	A	1048	1004	79.51
20	A	936	896	17.21
21	A	893	855	6.73
22	A	859	823	19.32
23	A	667	639	4.40
24	A	613	587	20.60
25	A	589	564	35.08
26	A	480	459	2.22
27	A	468	448	0.96
28	A	394	378	3.41
29	A	224	215	1.93
30	A	123	118	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.151	1.424	0.182
H2	-0.613	2.250	-0.368
H3	-0.162	1.694	1.249
C4	1.267	1.100	-0.288
H5	1.996	1.825	0.090
H6	1.307	1.130	-1.384
C7	1.618	-0.313	0.194
H8	1.880	-0.336	1.255
H9	2.418	-0.773	-0.387
C10	-1.018	0.188	0.019
O11	-2.239	0.157	-0.045
S12	0.049	-1.340	-0.046

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0942	1.1003	1.5287	2.1856	2.1593	2.4790	2.8935	3.4275	1.5189	2.4533	2.7806
H2	1.0942		1.7676	2.2058	2.6827	2.4442	3.4439	3.9412	4.2805	2.1363	2.6698	3.6643
H3	1.1003	1.7676		2.1812	2.4527	3.0667	2.8820	2.8789	3.9261	2.1240	2.8896	3.3049
C4	1.5287	2.2058	2.1812		1.0956	1.0965	1.5334	2.1948	2.1998	2.4797	3.6387	2.7375
H5	2.1856	2.6827	2.4527	1.0956		1.7690	2.1741	2.4577	2.6749	3.4308	4.5535	3.7184
H6	2.1593	2.4442	3.0667	1.0965	1.7690		2.1606	3.0723	2.4180	2.8744	3.9129	3.0778
C7	2.4790	3.4439	2.8820	1.5334	2.1741	2.1606		1.0931	1.0907	2.6888	3.8920	1.8901
H8	2.8935	3.9412	2.8789	2.1948	2.4577	3.0723	1.0931		1.7826	3.1941	4.3470	2.4604
H9	3.4275	4.2805	3.9261	2.1998	2.6749	2.4180	1.0907	1.7826		3.5910	4.7606	2.4597
C10	1.5189	2.1363	2.1240	2.4797	3.4308	2.8744	2.6888	3.1941	3.5910		1.2224	1.8649
O11	2.4533	2.6698	2.8896	3.6387	4.5535	3.9129	3.8920	4.3470	4.7606	1.2224		2.7334
S12	2.7806	3.6643	3.3049	2.7375	3.7184	3.0778	1.8901	2.4604	2.4597	1.8649	2.7334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.713	C1	C4	H6	109.571
C1	C4	C7	108.108	C1	C10	O11	126.655
C1	C10	S12	110.097	H2	C1	H3	107.316
H2	C1	C4	113.453	H2	C1	C10	108.583
H3	C1	C4	111.079	H3	C1	C10	107.295
C4	C1	C10	108.907	C4	C7	H8	112.279
C4	C7	H9	112.836	C4	C7	S12	105.721
H5	C4	H6	107.601	H5	C4	C7	110.468
H6	C4	C7	109.360	C7	S12	C10	91.458
H8	C7	H9	109.422	H8	C7	S12	108.136
H9	C7	S12	108.206	O11	C10	S12	123.240

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

using model chemistry: B3PW91/6-31G

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	-0.352
2	H	0.216
3	H	0.213
4	C	-0.330
5	H	0.186
6	H	0.195
7	C	-0.563
8	H	0.212
9	H	0.215
10	C	0.111
11	O	-0.398
12	S	0.294

	x	y	z	Total
	3.949	2.389	0.439	4.636
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	183.581
(<r²>)^1/2	13.549

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

using model chemistry: B3PW91/6-31G

States and conformations

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