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	hartrees
Energy at 0K	-627.456711
Energy at 298.15K	-627.464477
Nuclear repulsion energy	290.857109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2974	2.30
2	A	3266	2972	11.57
3	A	3243	2952	17.27
4	A	3202	2914	20.19
5	A	3199	2911	26.78
6	A	3182	2896	8.66
7	A	2005	1825	308.40
8	A	1619	1473	1.65
9	A	1576	1434	1.07
10	A	1574	1433	15.29
11	A	1439	1309	11.52
12	A	1417	1289	10.36
13	A	1350	1229	29.28
14	A	1333	1213	2.65
15	A	1277	1162	3.16
16	A	1252	1140	45.22
17	A	1189	1082	2.02
18	A	1067	971	0.75
19	A	1056	961	5.04
20	A	948	863	4.96
21	A	903	821	2.47
22	A	851	775	2.23
23	A	781	711	5.75
24	A	739	672	1.62
25	A	603	549	4.70
26	A	530	482	7.64
27	A	482	439	7.65
28	A	467	425	5.79
29	A	200	182	1.54
30	A	68	62	13.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-0.087	-0.012
C2	-0.517	1.271	-0.199
H3	-1.102	2.029	0.303
H4	-0.535	1.482	-1.263
C5	0.921	1.184	0.294
H6	0.982	1.321	1.365
H7	1.572	1.901	-0.180
C8	-0.149	-1.208	0.157
S9	1.489	-0.493	-0.144
H10	-0.357	-2.005	-0.540
O11	-2.334	-0.274	0.004
H12	-0.232	-1.600	1.162

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5174	2.1401	2.1039	2.4642	2.9155	3.3895	1.5244	2.6911	2.1477	1.1814	2.1313
C2	1.5174		1.0811	1.0849	1.5224	2.1663	2.1819	2.5308	2.6717	3.2970	2.3942	3.1893
H3	2.1401	1.0811		1.7525	2.1925	2.4433	2.7203	3.3771	3.6433	4.1872	2.6291	3.8287
H4	2.1039	1.0849	1.7525		2.1527	3.0385	2.4062	3.0661	3.0417	3.5656	2.8153	3.9331
C5	2.4642	1.5224	2.1925	2.1527		1.0814	1.0786	2.6231	1.8239	3.5347	3.5786	3.1351
H6	2.9155	2.1663	2.4433	3.0385	1.0814		1.7525	3.0217	2.4140	4.0596	3.9234	3.1693
H7	3.3895	2.1819	2.7203	2.4062	1.0786	1.7525		3.5691	2.3962	4.3712	4.4751	4.1607
C8	1.5244	2.5308	3.3771	3.0661	2.6231	3.0217	3.5691		1.8117	1.0788	2.3816	1.0821
S9	2.6911	2.6717	3.6433	3.0417	1.8239	2.4140	2.3962	1.8117		2.4186	3.8324	2.4276
H10	2.1477	3.2970	4.1872	3.5656	3.5347	4.0596	4.3712	1.0788	2.4186		2.6828	1.7536
O11	1.1814	2.3942	2.6291	2.8153	3.5786	3.9234	4.4751	2.3816	3.8324	2.6828		2.7415
H12	2.1313	3.1893	3.8287	3.9331	3.1351	3.1693	4.1607	1.0821	2.4276	1.7536	2.7415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.751	C1	C2	H4	106.710
C1	C2	C5	108.315	C1	C8	S9	107.226
C1	C8	H10	109.995	C1	C8	H12	108.514
C2	C1	C8	112.608	C2	C1	O11	124.561
C2	C5	H6	111.480	C2	C5	H7	112.938
C2	C5	S9	105.604	H3	C2	H4	108.012
H3	C2	C5	113.654	H4	C2	C5	110.176
C5	S9	C8	92.355	H6	C5	H7	108.457
H6	C5	S9	109.726	H7	C5	S9	108.551
C8	C1	O11	122.831	S9	C8	H10	111.038
S9	C8	H12	111.545	H10	C8	H12	108.487

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

using model chemistry: HF/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	AIM	ESP
1	C	0.249	1.252	0.646
2	C	-0.196	0.103	-0.173
3	H	0.134	-0.002	0.087
4	H	0.124	-0.004	0.075
5	C	-0.181	0.027	-0.141
6	H	0.120	-0.021	0.099
7	H	0.127	-0.002	0.148
8	C	-0.160	-0.041	-0.156
9	S	-0.145	-0.022	-0.250
10	H	0.136	0.030	0.128
11	O	-0.334	-1.351	-0.571
12	H	0.127	0.017	0.108

	x	y	z	Total
	1.449	1.383	0.428	2.048
CHELPG
AIM	-2.455	-0.137	0.276	2.474
ESP	1.494	1.414	0.442	2.104

	x	y	z
x	10.088	0.127	-0.191
y	0.127	9.429	0.091
z	-0.191	0.091	6.746

<r²>	183.632
(<r²>)^1/2	13.551

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

using model chemistry: HF/cc-pVTZ

States and conformations

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