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	hartrees
Energy at 0K	-629.471788
Energy at 298.15K	-629.479458
HF Energy	-629.471788
Nuclear repulsion energy	292.026688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3018	9.71
2	A	3150	3008	7.35
3	A	3131	2990	17.61
4	A	3089	2950	18.29
5	A	3082	2943	22.46
6	A	3063	2925	6.00
7	A	1846	1763	436.86
8	A	1510	1442	2.06
9	A	1494	1427	7.24
10	A	1470	1404	10.20
11	A	1372	1310	0.12
12	A	1333	1273	5.99
13	A	1319	1259	5.59
14	A	1261	1204	2.28
15	A	1205	1151	1.52
16	A	1132	1081	10.43
17	A	1079	1030	63.24
18	A	1045	998	44.68
19	A	1040	993	3.95
20	A	932	890	9.91
21	A	875	836	7.09
22	A	849	811	15.69
23	A	707	675	2.33
24	A	635	606	39.55
25	A	608	581	14.43
26	A	488	466	1.07
27	A	480	458	1.82
28	A	412	393	3.86
29	A	229	219	1.32
30	A	121	116	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.117	1.416	0.189
H2	-0.574	2.252	-0.339
H3	-0.120	1.653	1.257
C4	1.281	1.061	-0.290
H5	2.034	1.756	0.084
H6	1.313	1.086	-1.381
C7	1.569	-0.363	0.190
H8	1.838	-0.377	1.246
H9	2.364	-0.841	-0.379
C10	-0.997	0.189	0.011
O11	-2.192	0.177	-0.049
S12	0.016	-1.297	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0891	1.0947	1.5203	2.1805	2.1492	2.4510	2.8562	3.4019	1.5198	2.4279	2.7265
H2	1.0891		1.7643	2.2054	2.6884	2.4507	3.4219	3.9045	4.2662	2.1346	2.6471	3.6103
H3	1.0947	1.7643		2.1702	2.4551	3.0557	2.8386	2.8211	3.8821	2.1131	2.8596	3.2276
C4	1.5203	2.2054	2.1702		1.0907	1.0919	1.5293	2.1766	2.1900	2.4575	3.5917	2.6872
H5	2.1805	2.6884	2.4551	1.0907		1.7649	2.1712	2.4366	2.6582	3.4124	4.5129	3.6618
H6	2.1492	2.4507	3.0557	1.0919	1.7649		2.1524	3.0531	2.4131	2.8423	3.8582	3.0256
C7	2.4510	3.4219	2.8386	1.5293	2.1712	2.1524		1.0905	1.0882	2.6306	3.8068	1.8274
H8	2.8562	3.9045	2.8211	2.1766	2.4366	3.0531	1.0905		1.7702	3.1440	4.2692	2.4147
H9	3.4019	4.2662	3.8821	2.1900	2.6582	2.4131	1.0882	1.7702		3.5366	4.6796	2.4151
C10	1.5198	2.1346	2.1131	2.4575	3.4124	2.8423	2.6306	3.1440	3.5366		1.1965	1.7997
O11	2.4279	2.6471	2.8596	3.5917	4.5129	3.8582	3.8068	4.2692	4.6796	1.1965		2.6549
S12	2.7265	3.6103	3.2276	2.6872	3.6618	3.0256	1.8274	2.4147	2.4151	1.7997	2.6549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.207	C1	C4	H6	109.634
C1	C4	C7	106.969	C1	C10	O11	126.304
C1	C10	S12	110.155	H2	C1	H3	107.781
H2	C1	C4	114.367	H2	C1	C10	108.684
H3	C1	C4	111.132	H3	C1	C10	106.720
C4	C1	C10	107.870	C4	C7	H8	111.270
C4	C7	H9	112.494	C4	C7	S12	106.026
H5	C4	H6	107.919	H5	C4	C7	110.819
H6	C4	C7	109.268	C7	S12	C10	92.976
H8	C7	H9	108.688	H8	C7	S12	109.065
H9	C7	S12	109.213	O11	C10	S12	123.510

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

using model chemistry: wB97X-D/TZVP

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	-0.226
2	H	0.169
3	H	0.164
4	C	-0.301
5	H	0.151
6	H	0.156
7	C	-0.317
8	H	0.162
9	H	0.172
10	C	0.105
11	O	-0.260
12	S	0.024

	x	y	z	Total
	3.931	1.816	0.379	4.347
CHELPG
AIM
ESP

	x	y	z
x	11.010	-0.446	0.148
y	-0.446	10.110	0.150
z	0.148	0.150	6.938

<r²>	178.113
(<r²>)^1/2	13.346

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

using model chemistry: wB97X-D/TZVP

States and conformations

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