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	hartrees
Energy at 0K	-629.050132
Energy at 298.15K	-629.057770
HF Energy	-628.776994
Nuclear repulsion energy	290.769772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	10.92
2	A	3162	3002	8.51
3	A	3147	2987	17.00
4	A	3112	2953	18.43
5	A	3099	2941	21.77
6	A	3080	2923	6.80
7	A	1810	1718	317.18
8	A	1548	1469	0.10
9	A	1534	1456	5.39
10	A	1508	1431	6.58
11	A	1393	1322	0.72
12	A	1345	1277	6.39
13	A	1341	1273	7.24
14	A	1275	1210	2.26
15	A	1214	1152	2.03
16	A	1142	1084	6.96
17	A	1088	1033	59.07
18	A	1058	1004	5.71
19	A	1047	994	43.04
20	A	934	887	9.88
21	A	892	847	7.07
22	A	856	813	15.90
23	A	707	671	2.45
24	A	627	595	37.07
25	A	605	575	14.21
26	A	486	461	1.23
27	A	478	454	1.86
28	A	401	381	3.33
29	A	234	222	1.45
30	A	128	121	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.117	1.432	0.027
H2	-0.454	2.130	-0.743
H3	-0.253	1.906	1.003
C4	1.349	1.014	-0.227
H5	2.089	1.720	0.159
H6	1.488	0.934	-1.308
C7	1.522	-0.398	0.351
H8	1.581	-0.389	1.440
H9	2.411	-0.889	-0.049
C10	-0.964	0.196	0.000
O11	-2.185	0.192	0.114
S12	-0.007	-1.276	-0.145

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0923	1.0936	1.5457	2.2283	2.1464	2.4782	2.8637	3.4328	1.4991	2.4126	2.7160
H2	1.0923		1.7717	2.1825	2.7292	2.3499	3.3901	3.9061	4.2195	2.1342	2.7360	3.4872
H3	1.0936	1.7717		2.2080	2.4958	3.0526	2.9808	2.9707	4.0020	2.1062	2.7313	3.3919
C4	1.5457	2.1825	2.2080		1.0926	1.0931	1.5358	2.1919	2.1867	2.4646	3.6443	2.6633
H5	2.2283	2.7292	2.4958	1.0926		1.7702	2.2007	2.5192	2.6370	3.4159	4.5384	3.6689
H6	2.1464	2.3499	3.0526	1.0931	1.7702		2.1279	3.0520	2.4001	2.8760	4.0077	2.9109
C7	2.4782	3.3901	2.9808	1.5358	2.2007	2.1279		1.0912	1.0913	2.5801	3.7608	1.8316
H8	2.8637	3.9061	2.9707	2.1919	2.5192	3.0520	1.0912		1.7766	2.9825	4.0347	2.4128
H9	3.4328	4.2195	4.0020	2.1867	2.6370	2.4001	1.0913	1.7766		3.5455	4.7237	2.4505
C10	1.4991	2.1342	2.1062	2.4646	3.4159	2.8760	2.5801	2.9825	3.5455		1.2257	1.7618
O11	2.4126	2.7360	2.7313	3.6443	4.5384	4.0077	3.7608	4.0347	4.7237	1.2257		2.6389
S12	2.7160	3.4872	3.3919	2.6633	3.6689	2.9109	1.8316	2.4128	2.4505	1.7618	2.6389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	114.160	C1	C4	H6	107.619
C1	C4	C7	107.069	C1	C10	O11	124.310
C1	C10	S12	112.552	H2	C1	H3	108.286
H2	C1	C4	110.468	H2	C1	C10	109.893
H3	C1	C4	112.436	H3	C1	C10	107.629
C4	C1	C10	108.077	C4	C7	H8	111.991
C4	C7	H9	111.564	C4	C7	S12	104.195
H5	C4	H6	108.169	H5	C4	C7	112.613
H6	C4	C7	106.867	C7	S12	C10	91.760
H8	C7	H9	108.983	H8	C7	S12	108.619
H9	C7	S12	111.408	O11	C10	S12	123.092

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

using model chemistry: B2PLYP/6-31G*

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	-0.358
2	H	0.202
3	H	0.195
4	C	-0.314
5	H	0.174
6	H	0.181
7	C	-0.462
8	H	0.193
9	H	0.199
10	C	0.315
11	O	-0.467
12	S	0.143

	x	y	z
x	10.053	-0.457	0.145
y	-0.457	9.269	0.152
z	0.145	0.152	6.231

<r²>	179.457
(<r²>)^1/2	13.396

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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