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	hartrees
Energy at 0K	-629.384892
Energy at 298.15K	-629.392054
Nuclear repulsion energy	284.320829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3050	7.11
2	A	3045	3039	0.90
3	A	3023	3018	10.74
4	A	2985	2980	26.59
5	A	2966	2960	7.98
6	A	2964	2958	14.50
7	A	1704	1701	226.11
8	A	1433	1430	1.54
9	A	1388	1385	6.60
10	A	1382	1379	10.78
11	A	1244	1242	4.00
12	A	1233	1231	17.48
13	A	1170	1168	3.10
14	A	1160	1157	23.83
15	A	1113	1111	1.60
16	A	1082	1080	46.48
17	A	1042	1040	3.55
18	A	963	961	9.20
19	A	933	932	0.27
20	A	834	832	5.49
21	A	791	789	1.73
22	A	729	727	0.24
23	A	686	685	7.92
24	A	628	627	0.96
25	A	532	531	4.88
26	A	471	470	4.28
27	A	424	423	5.29
28	A	411	410	2.56
29	A	168	167	1.74
30	A	63	62	10.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-0.088	-0.008
C2	-0.530	1.295	-0.177
H3	-1.127	2.048	0.368
H4	-0.586	1.541	-1.256
C5	0.936	1.220	0.283
H6	1.031	1.378	1.371
H7	1.592	1.934	-0.240
C8	-0.154	-1.223	0.182
S9	1.528	-0.510	-0.152
H10	-0.372	-2.049	-0.515
O11	-2.393	-0.290	-0.022
H12	-0.236	-1.606	1.217

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5405	2.1698	2.1380	2.5097	2.9949	3.4439	1.5458	2.7505	2.1831	1.2235	2.1708
C2	1.5405		1.1046	1.1081	1.5376	2.2001	2.2168	2.5712	2.7375	3.3653	2.4513	3.2330
H3	2.1698	1.1046		1.7852	2.2241	2.4722	2.7888	3.4176	3.7233	4.2588	2.6873	3.8566
H4	2.1380	1.1081	1.7852		2.1876	3.0894	2.4352	3.1454	3.1454	3.6724	2.8533	4.0185
C5	2.5097	1.5376	2.2241	2.1876		1.1045	1.1016	2.6770	1.8799	3.6104	3.6678	3.1994
H6	2.9949	2.2001	2.4722	3.0894	1.1045		1.7950	3.0960	2.4770	4.1562	4.0555	3.2460
H7	3.4439	2.2168	2.7888	2.4352	1.1016	1.7950		3.6319	2.4460	4.4493	4.5687	4.2424
C8	1.5458	2.5712	3.4176	3.1454	2.6770	3.0960	3.6319		1.8570	1.1026	2.4339	1.1073
S9	2.7505	2.7375	3.7233	3.1454	1.8799	2.4770	2.4460	1.8570		2.4718	3.9290	2.4875
H10	2.1831	3.3653	4.2588	3.6724	3.6104	4.1562	4.4493	1.1026	2.4718		2.7241	1.7928
O11	1.2235	2.4513	2.6873	2.8533	3.6678	4.0555	4.5687	2.4339	3.9290	2.7241		2.8150
H12	2.1708	3.2330	3.8566	4.0185	3.1994	3.2460	4.2424	1.1073	2.4875	1.7928	2.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.121	C1	C2	H4	106.513
C1	C2	C5	109.243	C1	C8	S9	107.509
C1	C8	H10	109.908	C1	C8	H12	108.687
C2	C1	C8	112.839	C2	C1	O11	124.568
C2	C5	H6	111.707	C2	C5	H7	113.240
C2	C5	S9	106.022	H3	C2	H4	107.564
H3	C2	C5	113.644	H4	C2	C5	110.498
C5	S9	C8	91.507	H6	C5	H7	108.908
H6	C5	S9	109.436	H7	C5	S9	107.355
C8	C1	O11	122.593	S9	C8	H10	110.678
S9	C8	H12	111.589	H10	C8	H12	108.445

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.067
2	C	0.932
3	H	-0.387
4	H	-0.336
5	C	0.763
6	H	-0.421
7	H	-0.362
8	C	0.501
9	S	0.286
10	H	-0.271
11	O	-0.526
12	H	-0.246

	x	y	z	Total
	1.308	1.358	0.453	1.939
CHELPG
AIM
ESP

	x	y	z
x	12.690	-0.008	-0.111
y	-0.008	11.596	-0.044
z	-0.111	-0.044	8.562

<r²>	191.277
(<r²>)^1/2	13.830

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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