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	hartrees
Energy at 0K	-629.134819
Energy at 298.15K	-629.127869
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3023	7.34
2	A	3134	3010	1.59
3	A	3120	2996	10.96
4	A	3080	2957	25.83
5	A	3067	2945	15.91
6	A	3053	2932	5.04
7	A	1839	1766	200.95
8	A	1522	1461	1.87
9	A	1476	1417	4.73
10	A	1474	1415	11.39
11	A	1322	1270	7.05
12	A	1313	1261	17.11
13	A	1243	1194	16.52
14	A	1234	1185	12.44
15	A	1178	1131	2.31
16	A	1143	1097	60.59
17	A	1107	1063	3.89
18	A	1003	963	7.61
19	A	992	953	1.02
20	A	883	848	7.66
21	A	836	803	1.50
22	A	779	748	0.70
23	A	726	697	6.41
24	A	673	646	1.17
25	A	560	537	4.15
26	A	485	466	4.79
27	A	442	425	2.40
28	A	430	413	6.00
29	A	182	175	2.30
30	A	66	63	11.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.180	-0.087	-0.013
C2	-0.522	1.280	-0.206
H3	-1.120	2.049	0.292
H4	-0.540	1.491	-1.284
C5	0.920	1.203	0.292
H6	0.979	1.356	1.375
H7	1.581	1.923	-0.195
C8	-0.146	-1.217	0.141
S9	1.516	-0.498	-0.135
H10	-0.352	-2.008	-0.584
O11	-2.373	-0.284	0.015
H12	-0.244	-1.647	1.145

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5295	2.1594	2.1256	2.4835	2.9445	3.4199	1.5388	2.7293	2.1687	1.2094	2.1564
C2	1.5295		1.0944	1.0987	1.5279	2.1814	2.1992	2.5489	2.7053	3.3144	2.4328	3.2361
H3	2.1594	1.0944		1.7701	2.2083	2.4607	2.7468	3.4118	3.6901	4.2220	2.6628	3.8936
H4	2.1256	1.0987	1.7701		2.1680	3.0652	2.4231	3.0859	3.0830	3.5741	2.8634	3.9802
C5	2.4835	1.5279	2.2083	2.1680		1.0949	1.0918	2.6489	1.8522	3.5636	3.6235	3.1950
H6	2.9445	2.1814	2.4607	3.0652	1.0949		1.7737	3.0676	2.4506	4.1147	3.9714	3.2515
H7	3.4199	2.1992	2.7468	2.4231	1.0918	1.7737		3.5995	2.4228	4.3981	4.5326	4.2279
C8	1.5388	2.5489	3.4118	3.0859	2.6489	3.0676	3.5995		1.8317	1.0932	2.4176	1.0966
S9	2.7293	2.7053	3.6901	3.0830	1.8522	2.4506	2.4228	1.8317		2.4433	3.8973	2.4610
H10	2.1687	3.3144	4.2220	3.5741	3.5636	4.1147	4.3981	1.0932	2.4433		2.7242	1.7702
O11	1.2094	2.4328	2.6628	2.8634	3.6235	3.9714	4.5326	2.4176	3.8973	2.7242		2.7690
H12	2.1564	3.2361	3.8936	3.9802	3.1950	3.2515	4.2279	1.0966	2.4610	1.7702	2.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.654	C1	C2	H4	106.809
C1	C2	C5	108.641	C1	C8	S9	107.824
C1	C8	H10	109.807	C1	C8	H12	108.652
C2	C1	C8	112.344	C2	C1	O11	124.894
C2	C5	H6	111.485	C2	C5	H7	113.113
C2	C5	S9	105.934	H3	C2	H4	107.628
H3	C2	C5	113.700	H4	C2	C5	110.186
C5	S9	C8	91.949	H6	C5	H7	108.413
H6	C5	S9	109.835	H7	C5	S9	107.962
C8	C1	O11	122.762	S9	C8	H10	110.758
S9	C8	H12	111.905	H10	C8	H12	107.869

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	0.448	0.544	0.563
2	C	-0.348	-0.159	-0.197
3	H	0.183	0.079	0.093
4	H	0.193	0.055	0.084
5	C	-0.429	-0.040	-0.137
6	H	0.183	0.056	0.098
7	H	0.186	0.108	0.141
8	C	-0.497	-0.049	-0.150
9	S	0.094	-0.263	-0.240
10	H	0.208	0.085	0.118
11	O	-0.424	-0.486	-0.479
12	H	0.204	0.070	0.106

	x	y	z	Total
	0.966	1.309	0.347	1.663
CHELPG	1.088	1.303	0.359	1.735
AIM
ESP	1.006	1.342	0.368	1.717

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	187.197
(<r²>)^1/2	13.682

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

using model chemistry: G3B3

States and conformations

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