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	hartrees
Energy at 0K	-629.195572
Energy at 298.15K	-629.203246
HF Energy	-629.195572
Nuclear repulsion energy	292.943265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3017	8.90
2	A	3130	3008	6.60
3	A	3112	2991	16.82
4	A	3073	2953	17.21
5	A	3065	2946	22.40
6	A	3047	2928	5.17
7	A	1830	1759	390.31
8	A	1493	1435	1.10
9	A	1480	1422	7.32
10	A	1451	1395	8.64
11	A	1360	1307	0.26
12	A	1317	1266	6.28
13	A	1302	1252	3.61
14	A	1250	1202	1.80
15	A	1191	1144	1.18
16	A	1117	1074	12.31
17	A	1079	1037	56.15
18	A	1040	999	42.40
19	A	1029	989	4.07
20	A	933	897	8.25
21	A	870	836	7.64
22	A	840	808	13.29
23	A	711	684	1.78
24	A	638	614	37.46
25	A	604	581	11.46
26	A	484	465	0.83
27	A	480	462	2.05
28	A	407	391	3.29
29	A	227	218	1.18
30	A	133	128	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.113	1.424	0.034
H2	-0.454	2.123	-0.728
H3	-0.248	1.893	1.011
C4	1.347	1.009	-0.226
H5	2.086	1.709	0.164
H6	1.484	0.938	-1.308
C7	1.522	-0.399	0.338
H8	1.587	-0.401	1.426
H9	2.401	-0.895	-0.070
C10	-0.969	0.197	0.004
O11	-2.180	0.190	0.104
S12	-0.009	-1.267	-0.139

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0892	1.0922	1.5395	2.2210	2.1409	2.4673	2.8559	3.4217	1.4969	2.4082	2.6979
H2	1.0892		1.7660	2.1764	2.7241	2.3442	3.3769	3.8957	4.2069	2.1243	2.7214	3.4694
H3	1.0922	1.7660		2.2034	2.4893	3.0470	2.9729	2.9665	3.9949	2.1007	2.7305	3.3710
C4	1.5395	2.1764	2.2034		1.0904	1.0921	1.5269	2.1854	2.1824	2.4654	3.6355	2.6502
H5	2.2210	2.7241	2.4893	1.0904		1.7671	2.1886	2.5083	2.6337	3.4130	4.5285	3.6515
H6	2.1409	2.3442	3.0470	1.0921	1.7671		2.1209	3.0459	2.3951	2.8789	3.9967	2.9077
C7	2.4673	3.3769	2.9729	1.5269	2.1886	2.1209		1.0899	1.0887	2.5836	3.7560	1.8234
H8	2.8559	3.8957	2.9665	2.1854	2.5083	3.0459	1.0899		1.7735	2.9859	4.0357	2.3971
H9	3.4217	4.2069	3.9949	2.1824	2.6337	2.3951	1.0887	1.7735		3.5438	4.7110	2.4391
C10	1.4969	2.1243	2.1007	2.4654	3.4130	2.8789	2.5836	2.9859	3.5438		1.2145	1.7564
O11	2.4082	2.7214	2.7305	3.6355	4.5285	3.9967	3.7560	4.0357	4.7110	1.2145		2.6260
S12	2.6979	3.4694	3.3710	2.6502	3.6515	2.9077	1.8234	2.3971	2.4391	1.7564	2.6260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	114.156	C1	C4	H6	107.676
C1	C4	C7	107.147	C1	C10	O11	124.965
C1	C10	S12	111.806	H2	C1	H3	108.109
H2	C1	C4	110.611	H2	C1	C10	109.449
H3	C1	C4	112.594	H3	C1	C10	107.429
C4	C1	C10	108.566	C4	C7	H8	112.183
C4	C7	H9	112.008	C4	C7	S12	104.215
H5	C4	H6	108.135	H5	C4	C7	112.420
H6	C4	C7	106.984	C7	S12	C10	92.377
H8	C7	H9	108.986	H8	C7	S12	108.079
H9	C7	S12	111.254	O11	C10	S12	123.197

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

using model chemistry: HSEh1PBE/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	-0.174
2	H	0.117
3	H	0.116
4	C	-0.198
5	H	0.104
6	H	0.111
7	C	-0.166
8	H	0.113
9	H	0.115
10	C	0.173
11	O	-0.249
12	S	-0.062

	x	y	z	Total
	3.770	1.677	0.357	4.142
CHELPG
AIM
ESP

	x	y	z
x	11.073	-0.409	0.126
y	-0.409	10.416	0.132
z	0.126	0.132	6.986

<r²>	177.110
(<r²>)^1/2	13.308

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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