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	hartrees
Energy at 0K	-629.421296
Energy at 298.15K	-629.428559
HF Energy	-629.421296
Nuclear repulsion energy	287.744629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3034	8.92
2	A	3066	3024	1.98
3	A	3052	3009	13.49
4	A	3004	2962	31.88
5	A	2987	2945	9.64
6	A	2986	2945	15.04
7	A	1757	1733	217.09
8	A	1463	1442	1.48
9	A	1412	1392	4.74
10	A	1409	1390	11.91
11	A	1270	1253	7.57
12	A	1262	1245	12.81
13	A	1195	1179	1.72
14	A	1185	1168	21.73
15	A	1137	1121	1.41
16	A	1094	1078	60.61
17	A	1068	1053	4.32
18	A	976	963	9.34
19	A	953	939	0.39
20	A	850	838	6.61
21	A	806	795	1.92
22	A	750	739	0.34
23	A	699	689	7.16
24	A	648	639	0.84
25	A	544	536	4.76
26	A	479	472	4.24
27	A	432	426	3.99
28	A	418	412	3.36
29	A	181	178	1.99
30	A	58	57	10.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.179	-0.085	-0.011
C2	-0.516	1.280	-0.194
H3	-1.112	2.047	0.307
H4	-0.537	1.491	-1.272
C5	0.925	1.196	0.296
H6	0.989	1.332	1.379
H7	1.590	1.913	-0.188
C8	-0.145	-1.208	0.168
S9	1.508	-0.500	-0.150
H10	-0.359	-2.025	-0.524
O11	-2.372	-0.283	-0.006
H12	-0.230	-1.595	1.191

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5285	2.1567	2.1177	2.4820	2.9400	3.4187	1.5371	2.7222	2.1677	1.2090	2.1509
C2	1.5285		1.0935	1.0979	1.5237	2.1780	2.1983	2.5412	2.6953	3.3247	2.4337	3.2039
H3	2.1567	1.0935		1.7698	2.2073	2.4645	2.7496	3.3983	3.6823	4.2235	2.6673	3.8501
H4	2.1177	1.0979	1.7698		2.1633	3.0629	2.4237	3.0840	3.0668	3.5990	2.8489	3.9601
C5	2.4820	1.5237	2.2073	2.1633		1.0943	1.0907	2.6340	1.8479	3.5625	3.6255	3.1501
H6	2.9400	2.1780	2.4645	3.0629	1.0943		1.7758	3.0341	2.4424	4.0878	3.9778	3.1766
H7	3.4187	2.1983	2.7496	2.4237	1.0907	1.7758		3.5880	2.4148	4.4061	4.5328	4.1852
C8	1.5371	2.5412	3.3983	3.0840	2.6340	3.0341	3.5880		1.8255	1.0918	2.4176	1.0968
S9	2.7222	2.6953	3.6823	3.0668	1.8479	2.4424	2.4148	1.8255		2.4388	3.8882	2.4523
H10	2.1677	3.3247	4.2235	3.5990	3.5625	4.0878	4.4061	1.0918	2.4388		2.7120	1.7725
O11	1.2090	2.4337	2.6673	2.8489	3.6255	3.9778	4.5328	2.4176	3.8882	2.7120		2.7823
H12	2.1509	3.2039	3.8501	3.9601	3.1501	3.1766	4.1852	1.0968	2.4523	1.7725	2.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.537	C1	C2	H4	106.669
C1	C2	C5	108.474	C1	C8	S9	107.852
C1	C8	H10	109.737	C1	C8	H12	108.338
C2	C1	C8	112.060	C2	C1	O11	125.127
C2	C5	H6	111.304	C2	C5	H7	113.386
C2	C5	S9	105.772	H3	C2	H4	107.824
H3	C2	C5	114.099	H4	C2	C5	109.982
C5	S9	C8	91.814	H6	C5	H7	108.529
H6	C5	S9	109.755	H7	C5	S9	107.986
C8	C1	O11	122.796	S9	C8	H10	110.964
S9	C8	H12	111.871	H10	C8	H12	108.038

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-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	0.178
2	C	-0.144
3	H	0.097
4	H	0.102
5	C	-0.148
6	H	0.095
7	H	0.099
8	C	-0.136
9	S	-0.112
10	H	0.109
11	O	-0.244
12	H	0.103

	x	y	z	Total
	1.117	1.282	0.389	1.745
CHELPG
AIM
ESP

	x	y	z
x	11.245	0.055	-0.196
y	0.055	10.438	0.037
z	-0.196	0.037	7.241

<r²>	186.649
(<r²>)^1/2	13.662

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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