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	hartrees
Energy at 0K	-629.567512
Energy at 298.15K	-629.574900
HF Energy	-629.567512
Nuclear repulsion energy	288.414269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3017	6.28
2	A	3113	3009	1.00
3	A	3094	2991	10.51
4	A	3055	2953	25.31
5	A	3043	2941	14.71
6	A	3034	2933	4.60
7	A	1810	1750	228.39
8	A	1496	1446	2.05
9	A	1448	1400	4.75
10	A	1445	1397	13.13
11	A	1308	1264	8.98
12	A	1293	1250	10.47
13	A	1226	1185	1.10
14	A	1218	1178	23.11
15	A	1167	1128	1.73
16	A	1131	1093	58.70
17	A	1092	1055	2.66
18	A	996	963	8.15
19	A	976	944	0.44
20	A	871	842	6.26
21	A	827	799	1.92
22	A	773	748	0.40
23	A	719	695	6.92
24	A	668	646	0.81
25	A	558	540	4.36
26	A	490	473	4.90
27	A	442	428	4.43
28	A	430	416	4.02
29	A	182	176	1.78
30	A	63	61	11.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.178	-0.087	-0.015
C2	-0.519	1.278	-0.195
H3	-1.108	2.037	0.318
H4	-0.544	1.502	-1.264
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	0.158
S9	1.505	-0.498	-0.143
H10	-0.357	-2.013	-0.544
O11	-2.363	-0.280	0.002
H12	-0.237	-1.609	1.170

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5261	2.1504	2.1182	2.4810	2.9427	3.4110	1.5339	2.7177	2.1595	1.2004	2.1469
C2	1.5261		1.0893	1.0929	1.5262	2.1742	2.1937	2.5390	2.6929	3.3128	2.4221	3.2058
H3	2.1504	1.0893		1.7628	2.2026	2.4485	2.7420	3.3888	3.6697	4.2076	2.6537	3.8443
H4	2.1182	1.0929	1.7628		2.1617	3.0515	2.4141	3.0872	3.0749	3.5926	2.8439	3.9623
C5	2.4810	1.5262	2.2026	2.1617		1.0899	1.0867	2.6332	1.8385	3.5512	3.6147	3.1580
H6	2.9427	2.1742	2.4485	3.0515	1.0899		1.7653	3.0436	2.4354	4.0892	3.9682	3.2022
H7	3.4110	2.1937	2.7420	2.4141	1.0867	1.7653		3.5829	2.4088	4.3887	4.5161	4.1894
C8	1.5339	2.5390	3.3888	3.0872	2.6332	3.0436	3.5829		1.8237	1.0876	2.4076	1.0916
S9	2.7177	2.6929	3.6697	3.0749	1.8385	2.4354	2.4088	1.8237		2.4333	3.8767	2.4481
H10	2.1595	3.3128	4.2076	3.5926	3.5512	4.0892	4.3887	1.0876	2.4333		2.7061	1.7645
O11	1.2004	2.4221	2.6537	2.8439	3.6147	3.9682	4.5161	2.4076	3.8767	2.7061		2.7660
H12	2.1469	3.2058	3.8443	3.9623	3.1580	3.2022	4.1894	1.0916	2.4481	1.7645	2.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.485	C1	C2	H4	106.784
C1	C2	C5	108.747	C1	C8	S9	107.761
C1	C8	H10	109.757	C1	C8	H12	108.536
C2	C1	C8	112.146	C2	C1	O11	124.911
C2	C5	H6	111.326	C2	C5	H7	113.107
C2	C5	S9	105.950	H3	C2	H4	107.768
H3	C2	C5	113.685	H4	C2	C5	110.146
C5	S9	C8	91.944	H6	C5	H7	108.389
H6	C5	S9	109.885	H7	C5	S9	108.097
C8	C1	O11	122.941	S9	C8	H10	110.858
S9	C8	H12	111.755	H10	C8	H12	108.141

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

using model chemistry: B3LYPultrafine/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	0.188
2	C	-0.182
3	H	0.118
4	H	0.118
5	C	-0.190
6	H	0.114
7	H	0.116
8	C	-0.177
9	S	-0.097
10	H	0.126
11	O	-0.255
12	H	0.121

	x	y	z	Total
	1.231	1.292	0.365	1.822
CHELPG
AIM
ESP

	x	y	z
x	10.890	0.074	-0.191
y	0.074	10.173	0.053
z	-0.191	0.053	7.096

<r²>	186.178
(<r²>)^1/2	13.645

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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