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	hartrees
Energy at 0K	-629.370137
Energy at 298.15K	-629.377766
HF Energy	-629.370137
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3011	10.09
2	A	3165	3002	7.56
3	A	3148	2986	16.81
4	A	3103	2943	19.53
5	A	3097	2937	22.66
6	A	3075	2917	7.07
7	A	1874	1778	365.62
8	A	1535	1456	0.71
9	A	1519	1440	6.77
10	A	1494	1417	8.85
11	A	1385	1313	0.43
12	A	1342	1273	4.91
13	A	1333	1265	6.49
14	A	1270	1204	2.70
15	A	1214	1152	1.23
16	A	1140	1081	9.86
17	A	1090	1034	69.06
18	A	1052	998	2.62
19	A	1051	997	43.93
20	A	936	888	10.33
21	A	883	838	7.33
22	A	854	810	13.90
23	A	714	677	2.40
24	A	636	603	39.33
25	A	607	576	11.22
26	A	489	464	0.93
27	A	481	456	2.19
28	A	407	386	3.25
29	A	225	213	1.61
30	A	121	115	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.117	1.419	0.192
H2	-0.575	2.260	-0.334
H3	-0.120	1.654	1.265
C4	1.285	1.064	-0.288
H5	2.042	1.757	0.093
H6	1.319	1.098	-1.382
C7	1.572	-0.368	0.183
H8	1.853	-0.387	1.240
H9	2.365	-0.845	-0.395
C10	-0.998	0.189	0.005
O11	-2.198	0.177	-0.051
S12	0.016	-1.298	-0.040

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0925	1.0982	1.5243	2.1878	2.1552	2.4585	2.8712	3.4104	1.5243	2.4356	2.7305
H2	1.0925		1.7690	2.2117	2.6984	2.4566	3.4320	3.9219	4.2761	2.1407	2.6564	3.6190
H3	1.0982	1.7690		2.1760	2.4618	3.0639	2.8497	2.8397	3.8960	2.1226	2.8692	3.2312
C4	1.5243	2.2117	2.1760		1.0942	1.0953	1.5343	2.1826	2.1957	2.4629	3.6025	2.6935
H5	2.1878	2.6984	2.4618	1.0942		1.7692	2.1780	2.4394	2.6668	3.4219	4.5273	3.6687
H6	2.1552	2.4566	3.0639	1.0953	1.7692		2.1594	3.0607	2.4170	2.8497	3.8722	3.0405
C7	2.4585	3.4320	2.8497	1.5343	2.1780	2.1594		1.0941	1.0918	2.6356	3.8160	1.8268
H8	2.8712	3.9219	2.8397	2.1826	2.4394	3.0607	1.0941		1.7740	3.1608	4.2895	2.4181
H9	3.4104	4.2761	3.8960	2.1957	2.6668	2.4170	1.0918	1.7740		3.5413	4.6887	2.4189
C10	1.5243	2.1407	2.1226	2.4629	3.4219	2.8497	2.6356	3.1608	3.5413		1.2012	1.8009
O11	2.4356	2.6564	2.8692	3.6025	4.5273	3.8722	3.8160	4.2895	4.6887	1.2012		2.6602
S12	2.7305	3.6190	3.2312	2.6935	3.6687	3.0405	1.8268	2.4181	2.4189	1.8009	2.6602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.303	C1	C4	H6	109.629
C1	C4	C7	106.990	C1	C10	O11	126.263
C1	C10	S12	110.124	H2	C1	H3	107.711
H2	C1	C4	114.377	H2	C1	C10	108.657
H3	C1	C4	111.103	H3	C1	C10	106.944
C4	C1	C10	107.780	C4	C7	H8	111.179
C4	C7	H9	112.372	C4	C7	S12	106.200
H5	C4	H6	107.813	H5	C4	C7	110.807
H6	C4	C7	109.273	C7	S12	C10	93.188
H8	C7	H9	108.497	H8	C7	S12	109.177
H9	C7	S12	109.353	O11	C10	S12	123.544

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

using model chemistry: wB97X-D/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	-0.383
2	H	0.213
3	H	0.206
4	C	-0.337
5	H	0.185
6	H	0.191
7	C	-0.485
8	H	0.205
9	H	0.211
10	C	0.286
11	O	-0.429
12	S	0.138

	x	y	z	Total
	3.751	1.885	0.397	4.217
CHELPG
AIM
ESP

	x	y	z
x	9.951	-0.409	0.142
y	-0.409	9.217	0.146
z	0.142	0.146	6.286

<r²>	178.336
(<r²>)^1/2	13.354

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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