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	hartrees
Energy at 0K	-629.527301
Energy at 298.15K	-629.534689
Nuclear repulsion energy	287.736742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3024	9.38
2	A	3119	3014	2.36
3	A	3101	2996	14.86
4	A	3062	2959	30.20
5	A	3051	2948	19.11
6	A	3039	2937	6.86
7	A	1822	1761	229.80
8	A	1509	1458	3.21
9	A	1462	1413	4.01
10	A	1460	1411	15.02
11	A	1316	1272	7.86
12	A	1309	1265	17.16
13	A	1242	1200	18.78
14	A	1230	1189	10.79
15	A	1177	1137	1.64
16	A	1131	1093	63.64
17	A	1109	1072	7.00
18	A	998	964	8.74
19	A	987	953	1.12
20	A	880	851	11.45
21	A	833	805	1.74
22	A	772	746	0.64
23	A	720	696	6.93
24	A	667	644	1.12
25	A	558	539	4.21
26	A	489	472	4.85
27	A	442	427	3.26
28	A	431	416	5.21
29	A	188	182	2.12
30	A	66	64	11.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.181	-0.088	-0.012
C2	-0.521	1.277	-0.203
H3	-1.120	2.045	0.293
H4	-0.539	1.490	-1.278
C5	0.918	1.200	0.296
H6	0.978	1.341	1.377
H7	1.579	1.920	-0.183
C8	-0.146	-1.212	0.154
S9	1.513	-0.497	-0.142
H10	-0.353	-2.014	-0.554
O11	-2.367	-0.285	0.006
H12	-0.234	-1.622	1.165

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5282	2.1553	2.1222	2.4813	2.9382	3.4173	1.5365	2.7278	2.1648	1.2027	2.1530
C2	1.5282		1.0922	1.0964	1.5250	2.1789	2.1964	2.5422	2.6999	3.3139	2.4269	3.2185
H3	2.1553	1.0922		1.7646	2.2063	2.4645	2.7435	3.4017	3.6854	4.2162	2.6576	3.8720
H4	2.1222	1.0964	1.7646		2.1641	3.0615	2.4223	3.0826	3.0731	3.5820	2.8530	3.9676
C5	2.4813	1.5250	2.2063	2.1641		1.0920	1.0891	2.6391	1.8504	3.5585	3.6163	3.1689
H6	2.9382	2.1789	2.4645	3.0615	1.0920		1.7697	3.0453	2.4440	4.0934	3.9639	3.2083
H7	3.4173	2.1964	2.7435	2.4223	1.0891	1.7697		3.5911	2.4180	4.3983	4.5241	4.2011
C8	1.5365	2.5422	3.4017	3.0826	2.6391	3.0453	3.5911		1.8307	1.0902	2.4115	1.0939
S9	2.7278	2.6999	3.6854	3.0731	1.8504	2.4440	2.4180	1.8307		2.4400	3.8888	2.4548
H10	2.1648	3.3139	4.2162	3.5820	3.5585	4.0934	4.3983	1.0902	2.4400		2.7128	1.7669
O11	1.2027	2.4269	2.6576	2.8530	3.6163	3.9639	4.5241	2.4115	3.8888	2.7128		2.7720
H12	2.1530	3.2185	3.8720	3.9676	3.1689	3.2083	4.2011	1.0939	2.4548	1.7669	2.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.555	C1	C2	H4	106.760
C1	C2	C5	108.720	C1	C8	S9	107.893
C1	C8	H10	109.836	C1	C8	H12	108.699
C2	C1	C8	112.094	C2	C1	O11	124.997
C2	C5	H6	111.659	C2	C5	H7	113.273
C2	C5	S9	105.830	H3	C2	H4	107.464
H3	C2	C5	113.890	H4	C2	C5	110.212
C5	S9	C8	91.602	H6	C5	H7	108.462
H6	C5	S9	109.618	H7	C5	S9	107.873
C8	C1	O11	122.909	S9	C8	H10	110.741
S9	C8	H12	111.658	H10	C8	H12	107.990

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

using model chemistry: B3LYP/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	ESP
1	C	0.318	0.591
2	C	-0.478	-0.194
3	H	0.244	0.092
4	H	0.253	0.079
5	C	-0.576	-0.150
6	H	0.247	0.099
7	H	0.252	0.149
8	C	-0.626	-0.149
9	S	0.118	-0.241
10	H	0.266	0.119
11	O	-0.279	-0.496
12	H	0.262	0.102

	x	y	z	Total
	0.986	1.331	0.394	1.702
CHELPG
AIM
ESP	1.051	1.349	0.408	1.758

	x	y	z
x	10.402	-0.002	-0.268
y	-0.002	9.640	0.084
z	-0.268	0.084	6.459

<r²>	187.113
(<r²>)^1/2	13.679

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

using model chemistry: B3LYP/6-311G*

States and conformations

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