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	hartrees
Energy at 0K	-629.571516
Energy at 298.15K	-629.578907
HF Energy	-629.571516
Nuclear repulsion energy	288.436858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3020	5.06
2	A	3114	3013	0.52
3	A	3093	2992	9.50
4	A	3054	2955	23.06
5	A	3042	2943	14.05
6	A	3034	2935	4.28
7	A	1800	1741	251.39
8	A	1495	1447	2.10
9	A	1448	1401	5.09
10	A	1445	1398	13.60
11	A	1308	1266	8.43
12	A	1294	1252	10.08
13	A	1227	1187	1.19
14	A	1220	1180	21.23
15	A	1167	1129	1.45
16	A	1132	1095	54.92
17	A	1093	1058	2.59
18	A	996	964	7.75
19	A	976	945	0.41
20	A	871	842	5.90
21	A	827	800	2.03
22	A	773	748	0.34
23	A	719	696	7.40
24	A	668	646	0.89
25	A	557	539	4.54
26	A	491	475	4.95
27	A	442	428	5.25
28	A	429	415	3.57
29	A	182	176	1.60
30	A	64	62	11.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-0.087	-0.017
C2	-0.518	1.278	-0.194
H3	-1.107	2.036	0.320
H4	-0.545	1.504	-1.263
C5	0.926	1.192	0.290
H6	0.992	1.341	1.368
H7	1.582	1.909	-0.196
C8	-0.147	-1.209	0.159
S9	1.505	-0.498	-0.144
H10	-0.357	-2.014	-0.541
O11	-2.362	-0.280	0.001
H12	-0.237	-1.607	1.172

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5257	2.1504	2.1175	2.4806	2.9427	3.4101	1.5335	2.7164	2.1593	1.2009	2.1462
C2	1.5257		1.0892	1.0929	1.5261	2.1739	2.1933	2.5393	2.6927	3.3140	2.4220	3.2042
H3	2.1504	1.0892		1.7629	2.2021	2.4473	2.7418	3.3880	3.6690	4.2080	2.6535	3.8410
H4	2.1175	1.0929	1.7629		2.1618	3.0513	2.4138	3.0886	3.0758	3.5957	2.8435	3.9620
C5	2.4806	1.5261	2.2021	2.1618		1.0898	1.0866	2.6332	1.8384	3.5518	3.6145	3.1564
H6	2.9427	2.1739	2.4473	3.0513	1.0898		1.7654	3.0429	2.4349	4.0887	3.9681	3.1995
H7	3.4101	2.1933	2.7418	2.4138	1.0866	1.7654		3.5829	2.4088	4.3893	4.5155	4.1880
C8	1.5335	2.5393	3.3880	3.0886	2.6332	3.0429	3.5829		1.8237	1.0875	2.4071	1.0914
S9	2.7164	2.6927	3.6690	3.0758	1.8384	2.4349	2.4088	1.8237		2.4334	3.8759	2.4479
H10	2.1593	3.3140	4.2080	3.5957	3.5518	4.0887	4.3893	1.0875	2.4334		2.7059	1.7648
O11	1.2009	2.4220	2.6535	2.8435	3.6145	3.9681	4.5155	2.4071	3.8759	2.7059		2.7651
H12	2.1462	3.2042	3.8410	3.9620	3.1564	3.1995	4.1880	1.0914	2.4479	1.7648	2.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.510	C1	C2	H4	106.757
C1	C2	C5	108.743	C1	C8	S9	107.710
C1	C8	H10	109.774	C1	C8	H12	108.526
C2	C1	C8	112.205	C2	C1	O11	124.888
C2	C5	H6	111.317	C2	C5	H7	113.097
C2	C5	S9	105.952	H3	C2	H4	107.784
H3	C2	C5	113.652	H4	C2	C5	110.169
C5	S9	C8	91.951	H6	C5	H7	108.419
H6	C5	S9	109.860	H7	C5	S9	108.109
C8	C1	O11	122.903	S9	C8	H10	110.867
S9	C8	H12	111.752	H10	C8	H12	108.178

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

using model chemistry: B3LYPultrafine/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	0.545
2	C	-0.160
3	H	0.170
4	H	0.188
5	C	-0.318
6	H	0.154
7	H	0.170
8	C	-0.240
9	S	-0.147
10	H	0.188
11	O	-0.724
12	H	0.173

	x	y	z	Total
	1.380	1.343	0.415	1.970
CHELPG
AIM
ESP

	x	y	z
x	11.867	0.015	-0.099
y	0.015	10.883	-0.026
z	-0.099	-0.026	8.237

<r²>	186.380
(<r²>)^1/2	13.652

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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