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	hartrees
Energy at 0K	-627.263198
Energy at 298.15K	-627.270760
Nuclear repulsion energy	293.378607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3022	3.70
2	A	3053	3015	1.91
3	A	3035	2998	10.20
4	A	2988	2951	13.81
5	A	2981	2944	16.85
6	A	2958	2921	2.74
7	A	1816	1793	361.12
8	A	1419	1402	3.10
9	A	1406	1389	13.91
10	A	1376	1359	13.74
11	A	1307	1291	0.06
12	A	1260	1244	13.44
13	A	1250	1235	1.27
14	A	1204	1189	2.36
15	A	1155	1140	1.25
16	A	1076	1063	27.28
17	A	1054	1041	38.36
18	A	1013	1000	54.64
19	A	990	978	2.76
20	A	924	913	7.83
21	A	845	834	17.09
22	A	816	806	8.51
23	A	697	689	1.65
24	A	624	616	38.62
25	A	590	583	12.48
26	A	470	465	1.45
27	A	462	456	1.66
28	A	392	387	3.52
29	A	239	236	1.27
30	A	137	135	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	1.400	0.190
H2	-0.603	2.248	-0.320
H3	-0.116	1.629	1.273
C4	1.258	1.057	-0.302
H5	2.020	1.776	0.037
H6	1.264	1.055	-1.405
C7	1.562	-0.339	0.200
H8	1.812	-0.335	1.274
H9	2.382	-0.820	-0.350
C10	-0.997	0.183	0.020
O11	-2.193	0.154	-0.050
S12	0.037	-1.287	-0.047

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0997	1.1073	1.5063	2.1829	2.1424	2.4220	2.8174	3.3916	1.5071	2.4262	2.7021
H2	1.0997		1.7776	2.2094	2.6897	2.4674	3.4134	3.8797	4.2813	2.1302	2.6430	3.6034
H3	1.1073	1.7776		2.1662	2.4721	3.0667	2.7995	2.7526	3.8563	2.1067	2.8704	3.2046
C4	1.5063	2.2094	2.1662		1.1014	1.1032	1.5147	2.1748	2.1891	2.4398	3.5755	2.6551
H5	2.1829	2.6897	2.4721	1.1014		1.7812	2.1702	2.4555	2.6495	3.4123	4.5153	3.6497
H6	2.1424	2.4674	3.0667	1.1032	1.7812		2.1464	3.0673	2.4245	2.8113	3.8205	2.9717
C7	2.4220	3.4134	2.7995	1.5147	2.1702	2.1464		1.1024	1.0988	2.6176	3.7949	1.8118
H8	2.8174	3.8797	2.7526	2.1748	2.4555	3.0673	1.1024		1.7875	3.1199	4.2465	2.4084
H9	3.3916	4.2813	3.8563	2.1891	2.6495	2.4245	1.0988	1.7875		3.5445	4.6873	2.4100
C10	1.5071	2.1302	2.1067	2.4398	3.4123	2.8113	2.6176	3.1199	3.5445		1.1980	1.7987
O11	2.4262	2.6430	2.8704	3.5755	4.5153	3.8205	3.7949	4.2465	4.6873	1.1980		2.6554
S12	2.7021	3.6034	3.2046	2.6551	3.6497	2.9717	1.8118	2.4084	2.4100	1.7987	2.6554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.747	C1	C4	H6	109.401
C1	C4	C7	106.592	C1	C10	O11	127.136
C1	C10	S12	109.329	H2	C1	H3	107.303
H2	C1	C4	115.055	H2	C1	C10	108.595
H3	C1	C4	111.038	H3	C1	C10	106.367
C4	C1	C10	108.120	C4	C7	H8	111.434
C4	C7	H9	112.809	C4	C7	S12	105.566
H5	C4	H6	107.794	H5	C4	C7	111.123
H6	C4	C7	109.139	C7	S12	C10	92.933
H8	C7	H9	108.586	H8	C7	S12	109.024
H9	C7	S12	109.325	O11	C10	S12	123.531

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

using model chemistry: LSDA/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	-0.309
2	H	0.197
3	H	0.197
4	C	-0.354
5	H	0.176
6	H	0.193
7	C	-0.490
8	H	0.202
9	H	0.211
10	C	0.048
11	O	-0.248
12	S	0.177

	x	y	z	Total
	3.661	1.762	0.405	4.083
CHELPG
AIM
ESP

	x	y	z
x	10.874	-0.470	0.149
y	-0.470	10.612	0.190
z	0.149	0.190	6.653

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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