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	hartrees
Energy at 0K	-629.301149
Energy at 298.15K	-629.308384
HF Energy	-629.301149
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3033	10.03
2	A	3078	3018	2.77
3	A	3069	3009	14.21
4	A	3019	2960	32.71
5	A	3003	2944	19.52
6	A	2997	2938	6.32
7	A	1784	1749	191.41
8	A	1491	1462	1.55
9	A	1443	1415	5.00
10	A	1441	1413	11.23
11	A	1288	1262	3.88
12	A	1283	1258	20.32
13	A	1213	1189	9.56
14	A	1205	1181	18.20
15	A	1150	1127	1.62
16	A	1105	1083	65.51
17	A	1085	1063	4.71
18	A	984	964	9.03
19	A	970	951	0.93
20	A	864	847	8.24
21	A	817	801	1.55
22	A	754	739	0.64
23	A	707	693	6.59
24	A	651	638	1.18
25	A	547	536	4.59
26	A	474	465	4.24
27	A	431	423	1.76
28	A	419	411	5.55
29	A	182	178	2.48
30	A	58	57	11.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.184	-0.086	-0.014
C2	-0.519	1.282	-0.212
H3	-1.121	2.062	0.274
H4	-0.522	1.481	-1.297
C5	0.919	1.202	0.301
H6	0.964	1.344	1.390
H7	1.589	1.928	-0.174
C8	-0.143	-1.216	0.144
S9	1.519	-0.498	-0.138
H10	-0.351	-2.016	-0.578
O11	-2.383	-0.285	0.016
H12	-0.242	-1.641	1.156

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5338	2.1674	2.1300	2.4860	2.9373	3.4304	1.5445	2.7368	2.1764	1.2157	2.1624
C2	1.5338		1.0982	1.1028	1.5290	2.1842	2.2045	2.5515	2.7069	3.3223	2.4458	3.2395
H3	2.1674	1.0982		1.7785	2.2137	2.4714	2.7491	3.4229	3.6999	4.2358	2.6769	3.9066
H4	2.1300	1.1028	1.7785		2.1699	3.0739	2.4324	3.0813	3.0699	3.5734	2.8815	3.9800
C5	2.4860	1.5290	2.2137	2.1699		1.0993	1.0959	2.6463	1.8557	3.5694	3.6325	3.1880
H6	2.9373	2.1842	2.4714	3.0739	1.0993		1.7829	3.0548	2.4569	4.1095	3.9675	3.2277
H7	3.4304	2.2045	2.7491	2.4324	1.0959	1.7829		3.6042	2.4279	4.4136	4.5503	4.2261
C8	1.5445	2.5515	3.4229	3.0813	2.6463	3.0548	3.6042		1.8328	1.0973	2.4285	1.1014
S9	2.7368	2.7069	3.6999	3.0699	1.8557	2.4569	2.4279	1.8328		2.4479	3.9104	2.4658
H10	2.1764	3.3223	4.2358	3.5734	3.5694	4.1095	4.4136	1.0973	2.4479		2.7342	1.7773
O11	1.2157	2.4458	2.6769	2.8815	3.6325	3.9675	4.5503	2.4285	3.9104	2.7342		2.7789
H12	2.1624	3.2395	3.9066	3.9800	3.1880	3.2277	4.2261	1.1014	2.4658	1.7773	2.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.653	C1	C2	H4	106.916
C1	C2	C5	108.351	C1	C8	S9	107.941
C1	C8	H10	109.766	C1	C8	H12	108.358
C2	C1	C8	111.984	C2	C1	O11	125.174
C2	C5	H6	111.124	C2	C5	H7	113.250
C2	C5	S9	105.853	H3	C2	H4	107.761
H3	C2	C5	113.992	H4	C2	C5	109.940
C5	S9	C8	91.798	H6	C5	H7	108.364
H6	C5	S9	110.014	H7	C5	S9	108.162
C8	C1	O11	122.798	S9	C8	H10	110.990
S9	C8	H12	112.005	H10	C8	H12	107.741

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

using model chemistry: B97D3/6-31G*

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	0.438
2	C	-0.359
3	H	0.187
4	H	0.198
5	C	-0.435
6	H	0.186
7	H	0.191
8	C	-0.504
9	S	0.089
10	H	0.212
11	O	-0.409
12	H	0.207

	x	y	z	Total
	0.871	1.301	0.346	1.603
CHELPG
AIM
ESP

	x	y	z
x	10.069	0.084	-0.217
y	0.084	9.178	0.030
z	-0.217	0.030	6.397

<r²>	187.709
(<r²>)^1/2	13.701

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

using model chemistry: B97D3/6-31G*

States and conformations

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