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	hartrees
Energy at 0K	-627.419276
Energy at 298.15K	-627.427236
Nuclear repulsion energy	293.413746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	2975	24.74
2	A	3273	2960	20.06
3	A	3251	2940	48.18
4	A	3228	2919	22.98
5	A	3207	2900	34.49
6	A	3193	2888	14.33
7	A	1996	1805	500.58
8	A	1642	1485	0.09
9	A	1624	1469	5.22
10	A	1596	1444	8.24
11	A	1491	1349	0.58
12	A	1452	1313	1.41
13	A	1441	1304	15.68
14	A	1364	1234	2.22
15	A	1305	1181	1.68
16	A	1223	1106	15.33
17	A	1171	1059	93.13
18	A	1131	1023	11.09
19	A	1098	993	12.90
20	A	976	883	12.32
21	A	945	855	6.04
22	A	909	822	12.96
23	A	749	677	4.83
24	A	677	613	42.84
25	A	653	590	13.07
26	A	524	474	0.65
27	A	510	461	3.73
28	A	444	401	4.07
29	A	250	226	1.69
30	A	129	117	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	1.416	0.194
H2	-0.568	2.249	-0.329
H3	-0.117	1.654	1.255
C4	1.281	1.056	-0.290
H5	2.031	1.746	0.078
H6	1.311	1.086	-1.374
C7	1.566	-0.372	0.184
H8	1.848	-0.394	1.228
H9	2.345	-0.850	-0.391
C10	-0.998	0.190	0.020
O11	-2.171	0.178	-0.059
S12	0.008	-1.291	-0.040

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0817	1.0874	1.5241	2.1779	2.1475	2.4566	2.8654	3.3983	1.5194	2.4103	2.7207
H2	1.0817		1.7515	2.2010	2.6787	2.4448	3.4188	3.9047	4.2542	2.1328	2.6329	3.5990
H3	1.0874	1.7515		2.1683	2.4515	3.0457	2.8433	2.8379	3.8786	2.1084	2.8500	3.2200
C4	1.5241	2.2010	2.1683		1.0837	1.0846	1.5315	2.1749	2.1856	2.4582	3.5694	2.6823
H5	2.1779	2.6787	2.4515	1.0837		1.7504	2.1708	2.4363	2.6568	3.4064	4.4872	3.6515
H6	2.1475	2.4448	3.0457	1.0846	1.7504		2.1489	3.0415	2.4052	2.8424	3.8311	3.0214
C7	2.4566	3.4188	2.8433	1.5315	2.1708	2.1489		1.0819	1.0800	2.6304	3.7851	1.8231
H8	2.8654	3.9047	2.8379	2.1749	2.4363	3.0415	1.0819		1.7544	3.1465	4.2582	2.4081
H9	3.3983	4.2542	3.8786	2.1856	2.6568	2.4052	1.0800	1.7544		3.5256	4.6437	2.4043
C10	1.5194	2.1328	2.1084	2.4582	3.4064	2.8424	2.6304	3.1465	3.5256		1.1753	1.7918
O11	2.4103	2.6329	2.8500	3.5694	4.4872	3.8311	3.7851	4.2582	4.6437	1.1753		2.6283
S12	2.7207	3.5990	3.2200	2.6823	3.6515	3.0214	1.8231	2.4081	2.4043	1.7918	2.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.159	C1	C4	H6	109.668
C1	C4	C7	107.018	C1	C10	O11	126.407
C1	C10	S12	110.233	H2	C1	H3	107.704
H2	C1	C4	114.195	H2	C1	C10	108.998
H3	C1	C4	111.154	H3	C1	C10	106.789
C4	C1	C10	107.739	C4	C7	H8	111.495
C4	C7	H9	112.481	C4	C7	S12	105.852
H5	C4	H6	107.658	H5	C4	C7	111.057
H6	C4	C7	109.260	C7	S12	C10	93.373
H8	C7	H9	108.493	H8	C7	S12	109.317
H9	C7	S12	109.128	O11	C10	S12	123.358

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.491	-0.027	-0.117
2	H	0.259	0.040	0.072
3	H	0.250	0.035	0.077
4	C	-0.433	-0.068	-0.085
5	H	0.234	0.039	0.055
6	H	0.237	0.025	0.060
7	C	-0.569	0.016	-0.120
8	H	0.247	0.044	0.099
9	H	0.258	0.085	0.128
10	C	0.306	0.582	0.553
11	O	-0.401	-0.513	-0.486
12	S	0.102	-0.258	-0.236

	x	y	z	Total
	4.048	1.980	0.423	4.526
CHELPG
AIM
ESP	4.042	1.993	0.452	4.529

	x	y	z
x	9.827	-0.229	0.167
y	-0.229	9.168	0.139
z	0.167	0.139	6.069

<r²>	177.270
(<r²>)^1/2	13.314

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

using model chemistry: HF/6-311G*

States and conformations

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