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	hartrees
Energy at 0K	-627.459901
Energy at 298.15K	-627.467666
Nuclear repulsion energy	290.849936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2977	1.53
2	A	3268	2975	9.73
3	A	3245	2954	16.31
4	A	3204	2917	19.24
5	A	3201	2914	23.87
6	A	3183	2898	7.82
7	A	1996	1818	323.90
8	A	1618	1473	1.66
9	A	1575	1434	1.21
10	A	1574	1433	15.49
11	A	1438	1309	10.93
12	A	1417	1290	10.49
13	A	1350	1229	27.71
14	A	1333	1214	2.28
15	A	1277	1162	2.78
16	A	1251	1139	43.81
17	A	1189	1083	1.75
18	A	1067	971	0.68
19	A	1055	961	4.74
20	A	947	862	4.73
21	A	902	821	2.65
22	A	850	774	2.16
23	A	780	710	5.90
24	A	738	672	1.75
25	A	602	548	4.75
26	A	530	482	7.75
27	A	482	439	8.11
28	A	466	424	5.53
29	A	200	182	1.43
30	A	68	62	13.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.167	-0.087	-0.012
C2	-0.517	1.272	-0.198
H3	-1.101	2.029	0.304
H4	-0.537	1.483	-1.262
C5	0.921	1.184	0.294
H6	0.982	1.320	1.365
H7	1.572	1.901	-0.180
C8	-0.149	-1.208	0.158
S9	1.488	-0.493	-0.145
H10	-0.358	-2.006	-0.537
O11	-2.334	-0.274	0.003
H12	-0.232	-1.598	1.164

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5175	2.1406	2.1033	2.4637	2.9143	3.3888	1.5246	2.6901	2.1482	1.1817	2.1307
C2	1.5175		1.0809	1.0848	1.5226	2.1661	2.1818	2.5322	2.6719	3.2988	2.3943	3.1889
H3	2.1406	1.0809		1.7527	2.1919	2.4423	2.7195	3.3779	3.6430	4.1886	2.6304	3.8274
H4	2.1033	1.0848	1.7527		2.1533	3.0386	2.4069	3.0673	3.0420	3.5676	2.8138	3.9328
C5	2.4637	1.5226	2.1919	2.1533		1.0812	1.0783	2.6239	1.8240	3.5357	3.5787	3.1342
H6	2.9143	2.1661	2.4423	3.0386	1.0812		1.7527	3.0211	2.4135	4.0590	3.9233	3.1667
H7	3.3888	2.1818	2.7195	2.4069	1.0783	1.7527		3.5697	2.3962	4.3723	4.4747	4.1596
C8	1.5246	2.5322	3.3779	3.0673	2.6239	3.0211	3.5697		1.8119	1.0786	2.3815	1.0819
S9	2.6901	2.6719	3.6430	3.0420	1.8240	2.4135	2.3962	1.8119		2.4189	3.8316	2.4277
H10	2.1482	3.2988	4.1886	3.5676	3.5357	4.0590	4.3723	1.0786	2.4189		2.6823	1.7540
O11	1.1817	2.3943	2.6304	2.8138	3.5787	3.9233	4.4747	2.3815	3.8316	2.6823		2.7416
H12	2.1307	3.1889	3.8274	3.9328	3.1342	3.1667	4.1596	1.0819	2.4277	1.7540	2.7416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.798	C1	C2	H4	106.669
C1	C2	C5	108.270	C1	C8	S9	107.150
C1	C8	H10	110.036	C1	C8	H12	108.465
C2	C1	C8	112.686	C2	C1	O11	124.535
C2	C5	H6	111.463	C2	C5	H7	112.927
C2	C5	S9	105.601	H3	C2	H4	108.058
H3	C2	C5	113.602	H4	C2	C5	110.222
C5	S9	C8	92.380	H6	C5	H7	108.514
H6	C5	S9	109.693	H7	C5	S9	108.554
C8	C1	O11	122.778	S9	C8	H10	111.056
S9	C8	H12	111.548	H10	C8	H12	108.549

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

using model chemistry: HF/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	0.455
2	C	-0.327
3	H	0.309
4	H	0.289
5	C	-0.436
6	H	0.237
7	H	0.310
8	C	-0.286
9	S	-0.313
10	H	0.317
11	O	-0.824
12	H	0.269

	x	y	z	Total
	1.540	1.414	0.459	2.141
CHELPG
AIM
ESP

	x	y	z
x	10.788	0.069	-0.107
y	0.069	9.936	0.024
z	-0.107	0.024	7.666

<r²>	183.756
(<r²>)^1/2	13.556

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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