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	hartrees
Energy at 0K	-629.442926
Energy at 298.15K	-629.450567
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3033	9.44
2	A	3158	3025	6.77
3	A	3140	3008	15.50
4	A	3094	2964	19.86
5	A	3087	2957	22.75
6	A	3071	2942	5.94
7	A	1822	1745	417.18
8	A	1477	1415	0.96
9	A	1461	1399	7.02
10	A	1436	1375	8.66
11	A	1351	1294	0.30
12	A	1302	1247	5.30
13	A	1289	1235	4.83
14	A	1238	1186	2.11
15	A	1184	1134	0.50
16	A	1109	1062	26.76
17	A	1081	1035	52.55
18	A	1036	993	38.50
19	A	1019	976	1.14
20	A	937	897	6.44
21	A	861	825	7.88
22	A	833	798	9.60
23	A	706	676	2.13
24	A	641	614	40.59
25	A	598	573	10.43
26	A	477	457	0.40
27	A	473	454	2.23
28	A	406	389	3.50
29	A	226	216	1.09
30	A	130	124	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	1.411	0.188
H2	-0.581	2.247	-0.343
H3	-0.121	1.654	1.260
C4	1.275	1.058	-0.292
H5	2.031	1.759	0.078
H6	1.304	1.079	-1.387
C7	1.568	-0.358	0.191
H8	1.839	-0.377	1.252
H9	2.364	-0.840	-0.383
C10	-0.995	0.186	0.021
O11	-2.194	0.170	-0.052
S12	0.021	-1.292	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0933	1.0991	1.5161	2.1806	2.1487	2.4446	2.8565	3.3992	1.5156	2.4300	2.7163
H2	1.0933		1.7703	2.2052	2.6908	2.4518	3.4197	3.9098	4.2668	2.1335	2.6457	3.6021
H3	1.0991	1.7703		2.1714	2.4580	3.0614	2.8362	2.8219	3.8847	2.1105	2.8672	3.2243
C4	1.5161	2.2052	2.1714		1.0954	1.0957	1.5255	2.1824	2.1900	2.4524	3.5890	2.6755
H5	2.1806	2.6908	2.4580	1.0954		1.7721	2.1709	2.4453	2.6606	3.4114	4.5159	3.6559
H6	2.1487	2.4518	3.0614	1.0957	1.7721		2.1510	3.0614	2.4110	2.8399	3.8522	3.0113
C7	2.4446	3.4197	2.8362	1.5255	2.1709	2.1510		1.0952	1.0929	2.6260	3.8063	1.8222
H8	2.8565	3.9098	2.8219	2.1824	2.4453	3.0614	1.0952		1.7786	3.1408	4.2733	2.4131
H9	3.3992	4.2668	3.8847	2.1900	2.6606	2.4110	1.0929	1.7786		3.5352	4.6795	2.4101
C10	1.5156	2.1335	2.1105	2.4524	3.4114	2.8399	2.6260	3.1408	3.5352		1.2008	1.7944
O11	2.4300	2.6457	2.8672	3.5890	4.5159	3.8522	3.8063	4.2733	4.6795	1.2008		2.6531
S12	2.7163	3.6021	3.2243	2.6755	3.6559	3.0113	1.8222	2.4131	2.4101	1.7944	2.6531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.238	C1	C4	H6	109.664
C1	C4	C7	106.976	C1	C10	O11	126.513
C1	C10	S12	110.009	H2	C1	H3	107.702
H2	C1	C4	114.398	H2	C1	C10	108.646
H3	C1	C4	111.260	H3	C1	C10	106.547
C4	C1	C10	107.983	C4	C7	H8	111.722
C4	C7	H9	112.477	C4	C7	S12	105.770
H5	C4	H6	107.953	H5	C4	C7	110.783
H6	C4	C7	109.199	C7	S12	C10	93.113
H8	C7	H9	108.756	H8	C7	S12	109.059
H9	C7	S12	108.950	O11	C10	S12	123.476

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.476
2	H	-0.232
3	H	-0.189
4	C	0.717
5	H	-0.209
6	H	-0.382
7	C	0.321
8	H	-0.259
9	H	-0.178
10	C	0.122
11	O	-0.521
12	S	0.335

	x	y	z	Total
	3.948	1.680	0.366	4.306
CHELPG
AIM
ESP

	x	y	z
x	11.803	-0.416	0.108
y	-0.416	11.062	0.119
z	0.108	0.119	7.892

<r²>	177.539
(<r²>)^1/2	13.324

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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