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	hartrees
Energy at 0K	-629.489928
Energy at 298.15K	-629.497581
HF Energy	-629.489928
Nuclear repulsion energy	292.690651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	8.10
2	A	3144	3007	7.22
3	A	3123	2988	18.30
4	A	3084	2950	17.44
5	A	3075	2942	22.35
6	A	3057	2925	5.66
7	A	1832	1752	434.51
8	A	1506	1440	2.15
9	A	1490	1425	6.18
10	A	1467	1404	9.26
11	A	1366	1307	0.43
12	A	1329	1271	4.48
13	A	1311	1254	3.89
14	A	1257	1203	2.04
15	A	1199	1147	1.17
16	A	1127	1078	10.46
17	A	1077	1030	62.15
18	A	1043	997	37.97
19	A	1034	989	5.28
20	A	930	889	8.73
21	A	869	831	6.23
22	A	843	807	13.86
23	A	707	677	2.06
24	A	636	608	40.08
25	A	605	579	11.84
26	A	488	467	1.17
27	A	481	460	1.84
28	A	408	390	3.80
29	A	219	210	1.27
30	A	121	116	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	1.413	0.189
H2	-0.575	2.247	-0.338
H3	-0.121	1.650	1.256
C4	1.280	1.059	-0.289
H5	2.032	1.752	0.088
H6	1.314	1.088	-1.378
C7	1.567	-0.365	0.187
H8	1.838	-0.384	1.242
H9	2.357	-0.845	-0.385
C10	-0.996	0.187	0.015
O11	-2.190	0.173	-0.052
S12	0.017	-1.291	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0877	1.0933	1.5192	2.1786	2.1476	2.4492	2.8568	3.3986	1.5178	2.4265	2.7173
H2	1.0877		1.7620	2.2039	2.6877	2.4486	3.4187	3.9040	4.2615	2.1321	2.6440	3.5999
H3	1.0933	1.7620		2.1677	2.4513	3.0521	2.8375	2.8237	3.8802	2.1088	2.8588	3.2180
C4	1.5192	2.2039	2.1677		1.0894	1.0905	1.5280	2.1759	2.1891	2.4561	3.5893	2.6795
H5	2.1786	2.6877	2.4513	1.0894		1.7625	2.1689	2.4349	2.6588	3.4087	4.5094	3.6518
H6	2.1476	2.4486	3.0521	1.0905	1.7625		2.1502	3.0503	2.4102	2.8437	3.8566	3.0211
C7	2.4492	3.4187	2.8375	1.5280	2.1689	2.1502		1.0891	1.0869	2.6273	3.8030	1.8206
H8	2.8568	3.9040	2.8237	2.1759	2.4349	3.0503	1.0891		1.7685	3.1402	4.2670	2.4057
H9	3.3986	4.2615	3.8802	2.1891	2.6588	2.4102	1.0869	1.7685		3.5307	4.6716	2.4070
C10	1.5178	2.1321	2.1088	2.4561	3.4087	2.8437	2.6273	3.1402	3.5307		1.1962	1.7928
O11	2.4265	2.6440	2.8588	3.5893	4.5094	3.8566	3.8030	4.2670	4.6716	1.1962		2.6488
S12	2.7173	3.5999	3.2180	2.6795	3.6518	3.0211	1.8206	2.4057	2.4070	1.7928	2.6488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.211	C1	C4	H6	109.661
C1	C4	C7	106.977	C1	C10	O11	126.373
C1	C10	S12	110.053	H2	C1	H3	107.780
H2	C1	C4	114.415	H2	C1	C10	108.711
H3	C1	C4	111.096	H3	C1	C10	106.600
C4	C1	C10	107.940	C4	C7	H8	111.384
C4	C7	H9	112.587	C4	C7	S12	105.966
H5	C4	H6	107.903	H5	C4	C7	110.801
H6	C4	C7	109.264	C7	S12	C10	93.284
H8	C7	H9	108.725	H8	C7	S12	108.939
H9	C7	S12	109.144	O11	C10	S12	123.559

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.355
2	H	0.237
3	H	0.236
4	C	-0.354
5	H	0.253
6	H	0.231
7	C	-0.420
8	H	0.232
9	H	0.237
10	C	0.585
11	O	-0.754
12	S	-0.128

	x	y	z	Total
	3.944	1.693	0.370	4.308
CHELPG
AIM
ESP

	x	y	z
x	11.702	-0.409	0.099
y	-0.409	10.951	0.104
z	0.099	0.104	7.948

<r²>	177.455
(<r²>)^1/2	13.321

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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