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	hartrees
Energy at 0K	-629.435340
Energy at 298.15K	-629.442832
HF Energy	-629.435340
Nuclear repulsion energy	290.917334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3023	13.37
2	A	3055	3016	11.27
3	A	3035	2996	23.78
4	A	2997	2958	21.41
5	A	2990	2951	29.23
6	A	2972	2933	8.51
7	A	1744	1721	395.58
8	A	1467	1448	0.72
9	A	1456	1437	5.33
10	A	1429	1411	6.58
11	A	1326	1309	0.38
12	A	1282	1265	5.97
13	A	1269	1252	4.52
14	A	1222	1206	1.59
15	A	1153	1138	2.36
16	A	1091	1077	3.79
17	A	1031	1017	29.73
18	A	1006	993	2.34
19	A	996	983	60.89
20	A	894	883	8.33
21	A	849	838	5.57
22	A	815	804	19.89
23	A	668	659	1.88
24	A	604	596	28.88
25	A	582	575	19.13
26	A	471	465	1.60
27	A	467	460	1.54
28	A	387	382	4.48
29	A	221	218	1.00
30	A	126	125	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.420	0.188
H2	-0.578	2.256	-0.346
H3	-0.125	1.666	1.258
C4	1.286	1.068	-0.288
H5	2.039	1.764	0.094
H6	1.323	1.100	-1.383
C7	1.579	-0.363	0.187
H8	1.852	-0.389	1.247
H9	2.370	-0.845	-0.390
C10	-1.007	0.185	0.019
O11	-2.209	0.170	-0.053
S12	0.023	-1.298	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0925	1.0989	1.5257	2.1887	2.1565	2.4628	2.8776	3.4155	1.5298	2.4457	2.7313
H2	1.0925		1.7683	2.2110	2.6988	2.4544	3.4345	3.9286	4.2790	2.1470	2.6643	3.6172
H3	1.0989	1.7683		2.1778	2.4597	3.0650	2.8584	2.8516	3.9054	2.1232	2.8806	3.2409
C4	1.5257	2.2110	2.1778		1.0946	1.0953	1.5364	2.1905	2.2014	2.4764	3.6161	2.6934
H5	2.1887	2.6988	2.4597	1.0946		1.7709	2.1787	2.4490	2.6744	3.4320	4.5396	3.6690
H6	2.1565	2.4544	3.0650	1.0953	1.7709		2.1610	3.0673	2.4216	2.8688	3.8866	3.0385
C7	2.4628	3.4345	2.8584	1.5364	2.1787	2.1610		1.0945	1.0917	2.6481	3.8323	1.8297
H8	2.8776	3.9286	2.8516	2.1905	2.4490	3.0673	1.0945		1.7765	3.1632	4.2998	2.4159
H9	3.4155	4.2790	3.9054	2.2014	2.6744	2.4216	1.0917	1.7765		3.5541	4.7023	2.4157
C10	1.5298	2.1470	2.1232	2.4764	3.4320	2.8688	2.6481	3.1632	3.5541		1.2042	1.8059
O11	2.4457	2.6643	2.8806	3.6161	4.5396	3.8866	3.8323	4.2998	4.7023	1.2042		2.6712
S12	2.7313	3.6172	3.2409	2.6934	3.6690	3.0385	1.8297	2.4159	2.4157	1.8059	2.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.436	C1	C4	H6	109.545
C1	C4	C7	107.044	C1	C10	O11	126.492
C1	C10	S12	109.632	H2	C1	H3	107.607
H2	C1	C4	114.354	H2	C1	C10	108.587
H3	C1	C4	111.068	H3	C1	C10	106.785
C4	C1	C10	108.157	C4	C7	H8	111.443
C4	C7	H9	112.715	C4	C7	S12	105.988
H5	C4	H6	107.862	H5	C4	C7	110.733
H6	C4	C7	109.188	C7	S12	C10	93.560
H8	C7	H9	108.589	H8	C7	S12	108.858
H9	C7	S12	109.147	O11	C10	S12	123.846

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

using model chemistry: B97D3/6-311+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	-0.156
2	H	0.123
3	H	0.154
4	C	-0.057
5	H	0.117
6	H	0.145
7	C	-0.261
8	H	0.150
9	H	0.130
10	C	0.574
11	O	-0.651
12	S	-0.267

	x	y	z	Total
	3.855	1.619	0.351	4.196
CHELPG
AIM
ESP

	x	y	z
x	12.213	-0.498	0.097
y	-0.498	11.579	0.128
z	0.097	0.128	8.112

<r²>	179.487
(<r²>)^1/2	13.397

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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