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	hartrees
Energy at 0K	-626.228699
Energy at 298.15K	-626.236175
Nuclear repulsion energy	285.058549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3068	5.81
2	A	3135	3025	7.64
3	A	3126	3017	10.75
4	A	3107	2998	9.67
5	A	3080	2972	15.31
6	A	3050	2943	3.94
7	A	1791	1728	286.78
8	A	1543	1489	2.48
9	A	1534	1480	9.20
10	A	1509	1456	10.36
11	A	1398	1348	0.17
12	A	1356	1308	13.68
13	A	1321	1275	6.36
14	A	1286	1241	1.65
15	A	1207	1165	3.07
16	A	1158	1117	3.08
17	A	1044	1008	4.65
18	A	1041	1004	0.46
19	A	1003	968	76.27
20	A	904	872	16.89
21	A	873	842	7.49
22	A	836	806	37.19
23	A	644	622	5.18
24	A	595	575	4.40
25	A	552	532	51.77
26	A	473	457	5.53
27	A	447	431	1.81
28	A	370	357	6.70
29	A	238	229	1.66
30	A	116	112	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.180	1.422	0.222
H2	-0.668	2.271	-0.265
H3	-0.137	1.618	1.303
C4	1.228	1.133	-0.321
H5	1.945	1.888	0.015
H6	1.204	1.130	-1.415
C7	1.641	-0.264	0.183
H8	1.904	-0.253	1.242
H9	2.447	-0.703	-0.405
C10	-1.051	0.180	0.022
O11	-2.258	0.116	-0.072
S12	0.096	-1.356	-0.033

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0931	1.0995	1.5357	2.1851	2.1633	2.4820	2.8616	3.4360	1.5306	2.4718	2.8038
H2	1.0931		1.7789	2.2112	2.6555	2.4755	3.4578	3.9055	4.3083	2.1451	2.6847	3.7138
H3	1.0995	1.7789		2.1758	2.4635	3.0700	2.8212	2.7696	3.8702	2.1317	2.9394	3.2688
C4	1.5357	2.2112	2.1758		1.0943	1.0947	1.5416	2.1956	2.2054	2.4934	3.6391	2.7498
H5	2.1851	2.6555	2.4635	1.0943		1.7798	2.1801	2.4681	2.6720	3.4488	4.5619	3.7349
H6	2.1633	2.4755	3.0700	1.0947	1.7798		2.1654	3.0763	2.4342	2.8379	3.8496	3.0534
C7	2.4820	3.4578	2.8212	1.5416	2.1801	2.1654		1.0914	1.0893	2.7329	3.9255	1.9047
H8	2.8616	3.9055	2.7696	2.1956	2.4681	3.0763	1.0914		1.7912	3.2259	4.3796	2.4725
H9	3.4360	4.3083	3.8702	2.2054	2.6720	2.4342	1.0893	1.7912		3.6322	4.7869	2.4685
C10	1.5306	2.1451	2.1317	2.4934	3.4488	2.8379	2.7329	3.2259	3.6322		1.2122	1.9174
O11	2.4718	2.6847	2.9394	3.6391	4.5619	3.8496	3.9255	4.3796	4.7869	1.2122		2.7763
S12	2.8038	3.7138	3.2688	2.7498	3.7349	3.0534	1.9047	2.4725	2.4685	1.9174	2.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.266	C1	C4	H6	109.520
C1	C4	C7	107.522	C1	C10	O11	128.252
C1	C10	S12	108.292	H2	C1	H3	108.459
H2	C1	C4	113.457	H2	C1	C10	108.542
H3	C1	C4	110.216	H3	C1	C10	107.154
C4	C1	C10	108.811	C4	C7	H8	111.856
C4	C7	H9	112.777	C4	C7	S12	105.371
H5	C4	H6	108.793	H5	C4	C7	110.444
H6	C4	C7	109.269	C7	S12	C10	91.289
H8	C7	H9	110.445	H8	C7	S12	108.139
H9	C7	S12	107.949	O11	C10	S12	123.447

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

using model chemistry: B3LYP/3-21G

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	-0.454	-0.200
2	H	0.243	0.107
3	H	0.243	0.112
4	C	-0.394	-0.173
5	H	0.218	0.094
6	H	0.224	0.099
7	C	-0.623	-0.154
8	H	0.235	0.120
9	H	0.243	0.144
10	C	0.219	0.490
11	O	-0.415	-0.368
12	S	0.262	-0.270

	x	y	z	Total
	3.155	2.646	0.437	4.141
CHELPG
AIM
ESP	3.156	2.655	0.470	4.151

	x	y	z
x	9.838	-0.412	0.185
y	-0.412	9.116	0.205
z	0.185	0.205	5.505

<r²>	185.717
(<r²>)^1/2	13.628

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

using model chemistry: B3LYP/3-21G

States and conformations

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