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	hartrees
Energy at 0K	-629.439101
Energy at 298.15K	-629.446592
HF Energy	-629.439101
Nuclear repulsion energy	290.477869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3028	15.41
2	A	3062	3019	12.14
3	A	3043	3000	24.91
4	A	3006	2964	22.59
5	A	2998	2956	29.75
6	A	2978	2937	9.00
7	A	1753	1728	362.45
8	A	1468	1447	0.43
9	A	1457	1436	4.91
10	A	1430	1410	5.87
11	A	1330	1311	0.41
12	A	1285	1267	6.12
13	A	1270	1253	5.09
14	A	1225	1208	1.47
15	A	1156	1140	2.06
16	A	1093	1078	3.56
17	A	1032	1017	26.93
18	A	1008	994	2.18
19	A	995	981	65.73
20	A	895	883	9.22
21	A	851	839	5.29
22	A	816	805	20.94
23	A	665	656	2.15
24	A	600	592	24.41
25	A	581	573	24.00
26	A	470	464	1.87
27	A	465	458	1.35
28	A	384	379	4.39
29	A	219	216	1.05
30	A	126	124	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.126	1.419	0.187
H2	-0.586	2.254	-0.347
H3	-0.133	1.666	1.258
C4	1.282	1.074	-0.287
H5	2.030	1.774	0.097
H6	1.320	1.108	-1.381
C7	1.584	-0.355	0.186
H8	1.859	-0.381	1.244
H9	2.376	-0.831	-0.395
C10	-1.011	0.184	0.019
O11	-2.213	0.166	-0.053
S12	0.029	-1.303	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0924	1.0988	1.5249	2.1869	2.1553	2.4639	2.8806	3.4151	1.5290	2.4458	2.7365
H2	1.0924		1.7676	2.2096	2.6961	2.4522	3.4346	3.9307	4.2770	2.1451	2.6633	3.6227
H3	1.0988	1.7676		2.1768	2.4571	3.0634	2.8606	2.8566	3.9069	2.1219	2.8796	3.2458
C4	1.5249	2.2096	2.1768		1.0944	1.0951	1.5354	2.1900	2.2000	2.4786	3.6181	2.6986
H5	2.1869	2.6961	2.4571	1.0944		1.7703	2.1772	2.4476	2.6739	3.4328	4.5398	3.6737
H6	2.1553	2.4522	3.0634	1.0951	1.7703		2.1595	3.0659	2.4184	2.8717	3.8895	3.0449
C7	2.4639	3.4346	2.8606	1.5354	2.1772	2.1595		1.0941	1.0914	2.6553	3.8395	1.8356
H8	2.8806	3.9307	2.8566	2.1900	2.4476	3.0659	1.0941		1.7765	3.1709	4.3079	2.4197
H9	3.4151	4.2770	3.9069	2.2000	2.6739	2.4184	1.0914	1.7765		3.5600	4.7084	2.4202
C10	1.5290	2.1451	2.1219	2.4786	3.4328	2.8717	2.6553	3.1709	3.5600		1.2040	1.8154
O11	2.4458	2.6633	2.8796	3.6181	4.5398	3.8895	3.8395	4.3079	4.7084	1.2040		2.6802
S12	2.7365	3.6227	3.2458	2.6986	3.6737	3.0449	1.8356	2.4197	2.4202	1.8154	2.6802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.443	C1	C4	H6	109.491
C1	C4	C7	107.150	C1	C10	O11	126.512
C1	C10	S12	109.543	H2	C1	H3	107.589
H2	C1	C4	114.327	H2	C1	C10	108.506
H3	C1	C4	111.034	H3	C1	C10	106.800
C4	C1	C10	108.302	C4	C7	H8	111.396
C4	C7	H9	112.671	C4	C7	S12	106.057
H5	C4	H6	107.855	H5	C4	C7	110.733
H6	C4	C7	109.132	C7	S12	C10	93.471
H8	C7	H9	108.561	H8	C7	S12	108.865
H9	C7	S12	109.196	O11	C10	S12	123.914

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

using model chemistry: B97D3/cc-pVTZ

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	-0.128
2	H	0.096
3	H	0.094
4	C	-0.150
5	H	0.084
6	H	0.090
7	C	-0.138
8	H	0.096
9	H	0.099
10	C	0.154
11	O	-0.237
12	S	-0.059

	x	y	z	Total
	3.634	1.662	0.344	4.011
CHELPG
AIM
ESP

	x	y	z
x	11.502	-0.466	0.126
y	-0.466	10.904	0.146
z	0.126	0.146	7.151

<r²>	179.743
(<r²>)^1/2	13.407

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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