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	hartrees
Energy at 0K	-629.096356
Energy at 298.15K	-629.104023
HF Energy	-629.096356
Nuclear repulsion energy	292.038165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3019	7.48
2	A	3153	3010	5.54
3	A	3135	2993	16.31
4	A	3091	2951	18.21
5	A	3081	2942	23.65
6	A	3064	2926	5.83
7	A	1832	1749	433.18
8	A	1502	1434	1.01
9	A	1486	1419	8.70
10	A	1457	1391	10.03
11	A	1364	1302	0.08
12	A	1319	1259	6.11
13	A	1313	1253	5.85
14	A	1252	1195	2.11
15	A	1198	1144	1.38
16	A	1122	1071	13.89
17	A	1087	1038	63.43
18	A	1044	996	42.05
19	A	1037	990	1.09
20	A	935	893	8.43
21	A	878	838	8.58
22	A	845	807	11.81
23	A	713	681	1.95
24	A	642	613	39.25
25	A	606	579	10.21
26	A	486	464	0.64
27	A	481	459	2.14
28	A	408	390	3.52
29	A	231	220	1.35
30	A	133	127	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.114	1.429	0.029
H2	-0.453	2.128	-0.739
H3	-0.251	1.900	1.008
C4	1.347	1.009	-0.227
H5	2.089	1.713	0.162
H6	1.486	0.931	-1.310
C7	1.518	-0.400	0.346
H8	1.578	-0.396	1.437
H9	2.403	-0.895	-0.058
C10	-0.961	0.198	0.001
O11	-2.177	0.193	0.110
S12	-0.011	-1.271	-0.143

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0928	1.0945	1.5418	2.2251	2.1444	2.4714	2.8591	3.4269	1.4943	2.4063	2.7071
H2	1.0928		1.7732	2.1805	2.7288	2.3483	3.3841	3.9026	4.2140	2.1286	2.7270	3.4789
H3	1.0945	1.7732		2.2073	2.4951	3.0535	2.9762	2.9669	3.9993	2.1008	2.7256	3.3818
C4	1.5418	2.1805	2.2073		1.0934	1.0945	1.5311	2.1901	2.1840	2.4574	3.6338	2.6558
H5	2.2251	2.7288	2.4951	1.0934		1.7723	2.1964	2.5164	2.6357	3.4090	4.5291	3.6613
H6	2.1444	2.3483	3.0535	1.0945	1.7723		2.1249	3.0519	2.3964	2.8708	3.9972	2.9072
C7	2.4714	3.3841	2.9762	1.5311	2.1964	2.1249		1.0925	1.0921	2.5729	3.7500	1.8260
H8	2.8591	3.9026	2.9669	2.1901	2.5164	3.0519	1.0925		1.7794	2.9765	4.0265	2.4055
H9	3.4269	4.2140	3.9993	2.1840	2.6357	2.3964	1.0921	1.7794		3.5377	4.7113	2.4450
C10	1.4943	2.1286	2.1008	2.4574	3.4090	2.8708	2.5729	2.9765	3.5377		1.2215	1.7551
O11	2.4063	2.7270	2.7256	3.6338	4.5291	3.9972	3.7500	4.0265	4.7113	1.2215		2.6271
S12	2.7071	3.4789	3.3818	2.6558	3.6613	2.9072	1.8260	2.4055	2.4450	1.7551	2.6271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	114.134	C1	C4	H6	107.657
C1	C4	C7	107.076	C1	C10	O11	124.461
C1	C10	S12	112.597	H2	C1	H3	108.318
H2	C1	C4	110.558	H2	C1	C10	109.751
H3	C1	C4	112.600	H3	C1	C10	107.481
C4	C1	C10	108.067	C4	C7	H8	112.093
C4	C7	H9	111.630	C4	C7	S12	104.231
H5	C4	H6	108.203	H5	C4	C7	112.557
H6	C4	C7	106.877	C7	S12	C10	91.832
H8	C7	H9	109.072	H8	C7	S12	108.383
H9	C7	S12	111.336	O11	C10	S12	122.901

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.295
2	H	0.205
3	H	0.208
4	C	-0.324
5	H	0.181
6	H	0.194
7	C	-0.476
8	H	0.211
9	H	0.207
10	C	0.073
11	O	-0.382
12	S	0.198

	x	y	z	Total
	4.082	1.764	0.396	4.464
CHELPG
AIM
ESP

	x	y	z
x	11.206	-0.494	0.110
y	-0.494	10.435	0.127
z	0.110	0.127	7.404

<r²>	178.297
(<r²>)^1/2	13.353

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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