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	hartrees
Energy at 0K	-629.480310
Energy at 298.15K	-629.487904
Nuclear repulsion energy	290.150803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3024	10.41
2	A	3121	3009	9.15
3	A	3103	2991	21.88
4	A	3070	2961	19.10
5	A	3057	2947	27.27
6	A	3039	2930	7.74
7	A	1797	1732	432.77
8	A	1507	1453	0.51
9	A	1493	1439	6.50
10	A	1464	1412	8.19
11	A	1361	1312	0.30
12	A	1316	1269	4.38
13	A	1308	1261	8.55
14	A	1248	1203	1.78
15	A	1188	1146	1.98
16	A	1117	1077	6.31
17	A	1064	1026	56.67
18	A	1033	996	3.14
19	A	1026	989	46.17
20	A	914	882	9.44
21	A	873	842	5.99
22	A	838	808	15.85
23	A	685	661	2.45
24	A	621	599	35.43
25	A	597	575	15.95
26	A	481	464	1.32
27	A	476	459	1.80
28	A	400	385	3.87
29	A	227	219	1.30
30	A	130	126	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.425	0.183
H2	-0.575	2.256	-0.362
H3	-0.134	1.684	1.252
C4	1.293	1.070	-0.283
H5	2.044	1.764	0.108
H6	1.340	1.109	-1.377
C7	1.583	-0.367	0.187
H8	1.863	-0.397	1.244
H9	2.373	-0.845	-0.396
C10	-1.004	0.189	0.019
O11	-2.210	0.178	-0.050
S12	0.016	-1.306	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0932	1.0990	1.5293	2.1912	2.1603	2.4720	2.8945	3.4209	1.5287	2.4448	2.7439
H2	1.0932		1.7680	2.2139	2.7058	2.4522	3.4405	3.9451	4.2786	2.1452	2.6622	3.6246
H3	1.0990	1.7680		2.1834	2.4610	3.0680	2.8786	2.8842	3.9234	2.1239	2.8758	3.2616
C4	1.5293	2.2139	2.1834		1.0950	1.0958	1.5389	2.1932	2.2012	2.4779	3.6213	2.7075
H5	2.1912	2.7058	2.4610	1.0950		1.7689	2.1809	2.4479	2.6769	3.4316	4.5420	3.6821
H6	2.1603	2.4522	3.0680	1.0958	1.7689		2.1640	3.0682	2.4180	2.8792	3.9023	3.0602
C7	2.4720	3.4405	2.8786	1.5389	2.1809	2.1640		1.0943	1.0919	2.6513	3.8389	1.8418
H8	2.8945	3.9451	2.8842	2.1932	2.4479	3.0682	1.0943		1.7752	3.1725	4.3119	2.4284
H9	3.4209	4.2786	3.9234	2.2012	2.6769	2.4180	1.0919	1.7752		3.5557	4.7079	2.4276
C10	1.5287	2.1452	2.1239	2.4779	3.4316	2.8792	2.6513	3.1725	3.5557		1.2077	1.8105
O11	2.4448	2.6622	2.8758	3.6213	4.5420	3.9023	3.8389	4.3119	4.7079	1.2077		2.6746
S12	2.7439	3.6246	3.2616	2.7075	3.6821	3.0602	1.8418	2.4284	2.4276	1.8105	2.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.169	C1	C4	H6	109.654
C1	C4	C7	107.352	C1	C10	O11	126.217
C1	C10	S12	110.227	H2	C1	H3	107.508
H2	C1	C4	114.139	H2	C1	C10	108.666
H3	C1	C4	111.287	H3	C1	C10	106.711
C4	C1	C10	108.251	C4	C7	H8	111.677
C4	C7	H9	112.474	C4	C7	S12	106.084
H5	C4	H6	107.698	H5	C4	C7	110.660
H6	C4	C7	109.287	C7	S12	C10	93.090
H8	C7	H9	108.584	H8	C7	S12	108.929
H9	C7	S12	108.994	O11	C10	S12	123.554

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

using model chemistry: B3LYP/6-31+G**

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	-0.252	-0.182
2	H	0.181	0.089
3	H	0.183	0.096
4	C	-0.279	-0.032
5	H	0.156	0.050
6	H	0.169	0.055
7	C	-0.440	-0.183
8	H	0.189	0.113
9	H	0.183	0.135
10	C	0.097	0.496
11	O	-0.392	-0.459
12	S	0.205	-0.178

	x	y	z	Total
	4.081	1.752	0.386	4.458
CHELPG
AIM
ESP	4.066	1.788	0.415	4.461

	x	y	z
x	11.431	-0.517	0.110
y	-0.517	10.713	0.098
z	0.110	0.098	7.535

<r²>	180.622
(<r²>)^1/2	13.440

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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