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	hartrees
Energy at 0K	-629.457033
Energy at 298.15K	-629.464231
Nuclear repulsion energy	285.663508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3037	7.42
2	A	3034	3025	1.70
3	A	3015	3006	13.19
4	A	2981	2972	26.90
5	A	2964	2955	16.45
6	A	2958	2950	5.17
7	A	1723	1718	206.62
8	A	1458	1454	1.42
9	A	1410	1406	5.32
10	A	1406	1402	11.06
11	A	1263	1259	5.92
12	A	1252	1248	12.57
13	A	1187	1183	1.71
14	A	1174	1171	18.84
15	A	1128	1124	0.97
16	A	1072	1069	58.32
17	A	1055	1051	9.54
18	A	961	958	8.90
19	A	945	942	0.33
20	A	842	840	6.72
21	A	796	794	1.65
22	A	729	726	0.24
23	A	686	684	7.72
24	A	631	629	0.74
25	A	536	534	4.55
26	A	473	472	4.00
27	A	424	423	3.54
28	A	415	414	3.64
29	A	174	174	1.88
30	A	62	62	10.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.187	-0.088	-0.011
C2	-0.525	1.288	-0.191
H3	-1.122	2.048	0.325
H4	-0.563	1.514	-1.268
C5	0.928	1.214	0.287
H6	1.007	1.367	1.369
H7	1.588	1.925	-0.216
C8	-0.150	-1.220	0.161
S9	1.523	-0.505	-0.143
H10	-0.359	-2.028	-0.547
O11	-2.385	-0.287	-0.003
H12	-0.238	-1.625	1.178

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5376	2.1638	2.1296	2.5015	2.9725	3.4343	1.5444	2.7449	2.1760	1.2147	2.1623
C2	1.5376		1.0962	1.1003	1.5318	2.1888	2.2074	2.5603	2.7225	3.3389	2.4444	3.2316
H3	2.1638	1.0962		1.7710	2.2139	2.4679	2.7670	3.4138	3.7063	4.2377	2.6750	3.8732
H4	2.1296	1.1003	1.7710		2.1744	3.0723	2.4288	3.1119	3.1125	3.6198	2.8570	3.9923
C5	2.5015	1.5318	2.2139	2.1744		1.0959	1.0927	2.6653	1.8693	3.5862	3.6490	3.1960
H6	2.9725	2.1888	2.4679	3.0723	1.0959		1.7785	3.0807	2.4610	4.1303	4.0160	3.2460
H7	3.4343	2.2074	2.7670	2.4288	1.0927	1.7785		3.6129	2.4314	4.4182	4.5524	4.2284
C8	1.5444	2.5603	3.4138	3.1119	2.6653	3.0807	3.6129		1.8449	1.0940	2.4276	1.0985
S9	2.7449	2.7225	3.7063	3.1125	1.8693	2.4610	2.4314	1.8449		2.4542	3.9168	2.4704
H10	2.1760	3.3389	4.2377	3.6198	3.5862	4.1303	4.4182	1.0940	2.4542		2.7263	1.7757
O11	1.2147	2.4444	2.6750	2.8570	3.6490	4.0160	4.5524	2.4276	3.9168	2.7263		2.7923
H12	2.1623	3.2316	3.8732	3.9923	3.1960	3.2460	4.2284	1.0985	2.4704	1.7757	2.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.337	C1	C2	H4	106.491
C1	C2	C5	109.175	C1	C8	S9	107.838
C1	C8	H10	109.947	C1	C8	H12	108.628
C2	C1	C8	112.344	C2	C1	O11	124.860
C2	C5	H6	111.739	C2	C5	H7	113.456
C2	C5	S9	105.928	H3	C2	H4	107.476
H3	C2	C5	113.770	H4	C2	C5	110.329
C5	S9	C8	91.710	H6	C5	H7	108.712
H6	C5	S9	109.405	H7	C5	S9	107.431
C8	C1	O11	122.796	S9	C8	H10	110.631
S9	C8	H12	111.603	H10	C8	H12	108.172

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

using model chemistry: BLYP/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	0.174
2	C	-0.159
3	H	0.105
4	H	0.107
5	C	-0.173
6	H	0.104
7	H	0.105
8	C	-0.160
9	S	-0.095
10	H	0.115
11	O	-0.235
12	H	0.111

	x	y	z	Total
	1.126	1.271	0.355	1.734
CHELPG
AIM
ESP

	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>	189.456
(<r²>)^1/2	13.764

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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