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	hartrees
Energy at 0K	-629.542444
Energy at 298.15K	-629.550035
Nuclear repulsion energy	290.505474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3019	16.75
2	A	3108	3004	13.48
3	A	3090	2986	28.12
4	A	3062	2959	21.33
5	A	3049	2947	29.40
6	A	3030	2928	9.75
7	A	1817	1756	392.97
8	A	1515	1464	0.56
9	A	1502	1451	6.96
10	A	1475	1425	7.83
11	A	1370	1324	0.21
12	A	1325	1281	9.68
13	A	1316	1272	5.54
14	A	1259	1217	1.97
15	A	1196	1156	2.45
16	A	1129	1091	5.21
17	A	1061	1026	43.74
18	A	1037	1003	4.92
19	A	1024	990	62.66
20	A	915	884	11.40
21	A	877	847	7.70
22	A	839	811	20.96
23	A	683	660	2.81
24	A	613	593	28.57
25	A	595	575	27.15
26	A	481	464	1.93
27	A	473	457	1.80
28	A	396	383	4.12
29	A	230	222	1.30
30	A	129	124	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	1.423	0.188
H2	-0.583	2.257	-0.347
H3	-0.133	1.677	1.255
C4	1.283	1.072	-0.287
H5	2.033	1.772	0.090
H6	1.321	1.106	-1.380
C7	1.583	-0.358	0.187
H8	1.862	-0.382	1.242
H9	2.375	-0.831	-0.392
C10	-1.011	0.189	0.019
O11	-2.205	0.169	-0.053
S12	0.024	-1.307	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0914	1.0973	1.5266	2.1881	2.1557	2.4675	2.8845	3.4162	1.5282	2.4409	2.7436
H2	1.0914		1.7624	2.2109	2.6960	2.4525	3.4369	3.9331	4.2768	2.1433	2.6609	3.6279
H3	1.0973	1.7624		2.1792	2.4612	3.0630	2.8681	2.8673	3.9111	2.1239	2.8774	3.2575
C4	1.5266	2.2109	2.1792		1.0932	1.0938	1.5359	2.1885	2.1972	2.4766	3.6103	2.7023
H5	2.1881	2.6960	2.4612	1.0932		1.7642	2.1789	2.4489	2.6696	3.4314	4.5333	3.6786
H6	2.1557	2.4525	3.0630	1.0938	1.7642		2.1596	3.0629	2.4166	2.8693	3.8816	3.0477
C7	2.4675	3.4369	2.8681	1.5359	2.1789	2.1596		1.0920	1.0897	2.6560	3.8316	1.8393
H8	2.8845	3.9331	2.8673	2.1885	2.4489	3.0629	1.0920		1.7708	3.1741	4.3036	2.4256
H9	3.4162	4.2768	3.9111	2.1972	2.6696	2.4166	1.0897	1.7708		3.5605	4.7004	2.4243
C10	1.5282	2.1433	2.1239	2.4766	3.4314	2.8693	2.6560	3.1741	3.5605		1.1964	1.8201
O11	2.4409	2.6609	2.8774	3.6103	4.5333	3.8816	3.8316	4.3036	4.7004	1.1964		2.6729
S12	2.7436	3.6279	3.2575	2.7023	3.6786	3.0477	1.8393	2.4256	2.4243	1.8201	2.6729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.222	C1	C4	H6	109.603
C1	C4	C7	107.360	C1	C10	O11	126.808
C1	C10	S12	109.745	H2	C1	H3	107.274
H2	C1	C4	114.212	H2	C1	C10	108.660
H3	C1	C4	111.254	H3	C1	C10	106.834
C4	C1	C10	108.334	C4	C7	H8	111.661
C4	C7	H9	112.508	C4	C7	S12	106.035
H5	C4	H6	107.542	H5	C4	C7	110.821
H6	C4	C7	109.271	C7	S12	C10	93.069
H8	C7	H9	108.519	H8	C7	S12	109.002
H9	C7	S12	109.024	O11	C10	S12	123.445

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.457	-0.172
2	H	0.247	0.088
3	H	0.242	0.095
4	C	-0.428	-0.072
5	H	0.226	0.058
6	H	0.233	0.064
7	C	-0.571	-0.160
8	H	0.244	0.109
9	H	0.253	0.132
10	C	0.167	0.461
11	O	-0.287	-0.409
12	S	0.131	-0.193

	x	y	z	Total
	3.658	1.842	0.385	4.114
CHELPG
AIM
ESP	3.658	1.856	0.418	4.123

	x	y	z
x	10.629	-0.418	0.151
y	-0.418	10.261	0.173
z	0.151	0.173	6.385

<r²>	180.070
(<r²>)^1/2	13.419

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

using model chemistry: B3LYP/6-311G*

States and conformations

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