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	hartrees
Energy at 0K	-629.404219
Energy at 298.15K	-629.411850
Nuclear repulsion energy	291.799413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3018	14.83
2	A	3123	3007	10.62
3	A	3105	2989	22.55
4	A	3068	2954	22.33
5	A	3058	2944	28.04
6	A	3041	2927	8.74
7	A	1832	1763	393.92
8	A	1508	1452	0.91
9	A	1493	1438	8.27
10	A	1466	1411	9.24
11	A	1368	1317	0.09
12	A	1322	1272	10.94
13	A	1314	1265	3.15
14	A	1259	1212	2.18
15	A	1198	1153	2.04
16	A	1128	1086	7.25
17	A	1074	1034	54.80
18	A	1037	999	3.58
19	A	1034	995	57.24
20	A	928	894	9.94
21	A	876	844	9.80
22	A	842	810	16.98
23	A	700	674	2.29
24	A	626	603	37.48
25	A	601	579	16.06
26	A	481	463	1.28
27	A	475	457	1.93
28	A	402	387	3.64
29	A	233	224	1.35
30	A	131	126	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	1.416	0.189
H2	-0.582	2.254	-0.339
H3	-0.125	1.664	1.259
C4	1.277	1.064	-0.291
H5	2.032	1.765	0.076
H6	1.306	1.088	-1.385
C7	1.573	-0.358	0.190
H8	1.848	-0.377	1.248
H9	2.369	-0.835	-0.382
C10	-1.004	0.187	0.020
O11	-2.198	0.166	-0.053
S12	0.024	-1.297	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0918	1.0979	1.5204	2.1850	2.1506	2.4534	2.8658	3.4059	1.5222	2.4352	2.7271
H2	1.0918		1.7635	2.2077	2.6914	2.4533	3.4268	3.9164	4.2723	2.1395	2.6552	3.6143
H3	1.0979	1.7635		2.1744	2.4626	3.0610	2.8481	2.8379	3.8934	2.1183	2.8736	3.2377
C4	1.5204	2.2077	2.1744		1.0938	1.0946	1.5297	2.1836	2.1926	2.4635	3.5968	2.6843
H5	2.1850	2.6914	2.4626	1.0938		1.7658	2.1752	2.4485	2.6617	3.4222	4.5238	3.6638
H6	2.1506	2.4533	3.0610	1.0946	1.7658		2.1545	3.0608	2.4153	2.8501	3.8606	3.0222
C7	2.4534	3.4268	2.8481	1.5297	2.1752	2.1545		1.0931	1.0906	2.6394	3.8146	1.8261
H8	2.8658	3.9164	2.8379	2.1836	2.4485	3.0608	1.0931		1.7718	3.1555	4.2837	2.4162
H9	3.4059	4.2723	3.8934	2.1926	2.6617	2.4153	1.0906	1.7718		3.5477	4.6872	2.4141
C10	1.5222	2.1395	2.1183	2.4635	3.4222	2.8501	2.6394	3.1555	3.5477		1.1961	1.8068
O11	2.4352	2.6552	2.8736	3.5968	4.5238	3.8606	3.8146	4.2837	4.6872	1.1961		2.6606
S12	2.7271	3.6143	3.2377	2.6843	3.6638	3.0222	1.8261	2.4162	2.4141	1.8068	2.6606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.381	C1	C4	H6	109.582
C1	C4	C7	107.094	C1	C10	O11	126.816
C1	C10	S12	109.710	H2	C1	H3	107.285
H2	C1	C4	114.376	H2	C1	C10	108.741
H3	C1	C4	111.263	H3	C1	C10	106.770
C4	C1	C10	108.123	C4	C7	H8	111.636
C4	C7	H9	112.518	C4	C7	S12	105.901
H5	C4	H6	107.593	H5	C4	C7	110.923
H6	C4	C7	109.241	C7	S12	C10	93.190
H8	C7	H9	108.456	H8	C7	S12	109.137
H9	C7	S12	109.109	O11	C10	S12	123.471

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

using model chemistry: B3PW91/6-311G*

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	-0.493
2	H	0.263
3	H	0.258
4	C	-0.465
5	H	0.241
6	H	0.250
7	C	-0.605
8	H	0.259
9	H	0.269
10	C	0.176
11	O	-0.298
12	S	0.145

	x	y	z	Total
	3.707	1.825	0.392	4.151
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	178.331
(<r²>)^1/2	13.354

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

using model chemistry: B3PW91/6-311G*

States and conformations

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