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	hartrees
Energy at 0K	-629.460935
Energy at 298.15K	-629.468273
HF Energy	-629.460935
Nuclear repulsion energy	287.507494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3024	8.12
2	A	3140	3012	1.88
3	A	3125	2999	12.78
4	A	3080	2955	28.00
5	A	3068	2944	16.60
6	A	3056	2932	5.80
7	A	1819	1745	196.18
8	A	1528	1466	1.58
9	A	1482	1422	4.76
10	A	1480	1420	10.55
11	A	1319	1265	5.44
12	A	1312	1259	18.91
13	A	1242	1191	15.39
14	A	1233	1183	13.77
15	A	1175	1127	2.00
16	A	1140	1094	60.22
17	A	1106	1061	4.03
18	A	1002	961	7.73
19	A	988	948	1.14
20	A	879	844	7.20
21	A	835	801	1.45
22	A	781	749	0.99
23	A	725	695	6.08
24	A	674	647	1.34
25	A	554	531	4.24
26	A	478	458	4.49
27	A	438	420	3.43
28	A	421	403	5.11
29	A	184	177	2.53
30	A	65	62	11.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.181	-0.084	-0.011
C2	-0.516	1.284	-0.199
H3	-1.106	2.052	0.310
H4	-0.532	1.504	-1.275
C5	0.929	1.192	0.297
H6	0.988	1.339	1.380
H7	1.591	1.913	-0.187
C8	-0.144	-1.212	0.161
S9	1.508	-0.500	-0.146
H10	-0.354	-2.019	-0.546
O11	-2.375	-0.282	-0.000
H12	-0.231	-1.619	1.176

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5324	2.1614	2.1315	2.4848	2.9435	3.4213	1.5417	2.7238	2.1710	1.2101	2.1600
C2	1.5324		1.0942	1.0979	1.5307	2.1820	2.1998	2.5492	2.6979	3.3248	2.4379	3.2244
H3	2.1614	1.0942		1.7722	2.2090	2.4570	2.7463	3.4063	3.6808	4.2274	2.6743	3.8716
H4	2.1315	1.0979	1.7722		2.1679	3.0636	2.4203	3.0972	3.0737	3.6026	2.8655	3.9813
C5	2.4848	1.5307	2.2090	2.1679		1.0952	1.0919	2.6366	1.8419	3.5592	3.6296	3.1651
H6	2.9435	2.1820	2.4570	3.0636	1.0952		1.7748	3.0461	2.4458	4.0974	3.9799	3.2055
H7	3.4213	2.1998	2.7463	2.4203	1.0919	1.7748		3.5917	2.4140	4.4016	4.5367	4.2010
C8	1.5417	2.5492	3.4063	3.0972	2.6366	3.0461	3.5917		1.8252	1.0928	2.4224	1.0968
S9	2.7238	2.6979	3.6808	3.0737	1.8419	2.4458	2.4140	1.8252		2.4362	3.8913	2.4542
H10	2.1710	3.3248	4.2274	3.6026	3.5592	4.0974	4.4016	1.0928	2.4362		2.7201	1.7720
O11	1.2101	2.4379	2.6743	2.8655	3.6296	3.9799	4.5367	2.4224	3.8913	2.7201		2.7873
H12	2.1600	3.2244	3.8716	3.9813	3.1651	3.2055	4.2010	1.0968	2.4542	1.7720	2.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.624	C1	C2	H4	107.104
C1	C2	C5	108.431	C1	C8	S9	107.696
C1	C8	H10	109.811	C1	C8	H12	108.730
C2	C1	C8	112.042	C2	C1	O11	125.062
C2	C5	H6	111.309	C2	C5	H7	112.954
C2	C5	S9	105.881	H3	C2	H4	107.886
H3	C2	C5	113.567	H4	C2	C5	110.037
C5	S9	C8	91.939	H6	C5	H7	108.475
H6	C5	S9	110.151	H7	C5	S9	107.993
C8	C1	O11	122.895	S9	C8	H10	110.697
S9	C8	H12	111.831	H10	C8	H12	108.053

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

using model chemistry: TPSSh/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	0.458
2	C	-0.388
3	H	0.202
4	H	0.212
5	C	-0.471
6	H	0.200
7	H	0.205
8	C	-0.539
9	S	0.100
10	H	0.226
11	O	-0.427
12	H	0.221

	x	y	z	Total
	0.898	1.328	0.377	1.647
CHELPG
AIM
ESP

	x	y	z
x	9.868	0.100	-0.216
y	0.100	9.019	0.038
z	-0.216	0.038	6.345

<r²>	186.569
(<r²>)^1/2	13.659

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

using model chemistry: TPSSh/6-31G*

States and conformations

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