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	hartrees
Energy at 0K	-629.356313
Energy at 298.15K	-629.363769
HF Energy	-629.356313
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3018	5.87
2	A	3169	3005	0.75
3	A	3161	2999	7.18
4	A	3110	2950	24.06
5	A	3097	2938	13.07
6	A	3087	2928	4.85
7	A	1885	1788	213.17
8	A	1527	1448	3.10
9	A	1487	1411	8.55
10	A	1481	1405	11.58
11	A	1332	1264	16.05
12	A	1329	1261	7.26
13	A	1263	1198	23.88
14	A	1245	1181	4.43
15	A	1193	1131	4.66
16	A	1168	1108	59.71
17	A	1124	1066	3.00
18	A	1018	966	7.57
19	A	1005	953	1.32
20	A	893	847	7.49
21	A	848	804	1.46
22	A	807	766	0.96
23	A	743	704	5.96
24	A	698	662	1.04
25	A	570	540	4.07
26	A	492	467	5.21
27	A	451	428	3.23
28	A	437	415	5.61
29	A	179	170	2.54
30	A	78	74	12.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-0.083	0.002
C2	-0.518	1.276	-0.207
H3	-1.112	2.050	0.285
H4	-0.531	1.475	-1.286
C5	0.920	1.190	0.294
H6	0.973	1.336	1.377
H7	1.581	1.915	-0.184
C8	-0.143	-1.210	0.144
S9	1.504	-0.495	-0.138
H10	-0.359	-1.998	-0.581
O11	-2.362	-0.281	0.008
H12	-0.236	-1.639	1.148

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5226	2.1530	2.1206	2.4661	2.9162	3.4069	1.5323	2.7111	2.1606	1.2066	2.1467
C2	1.5226		1.0933	1.0973	1.5247	2.1759	2.1943	2.5380	2.6885	3.2987	2.4235	3.2262
H3	2.1530	1.0933		1.7711	2.2062	2.4594	2.7371	3.4040	3.6744	4.2079	2.6605	3.8885
H4	2.1206	1.0973	1.7711		2.1640	3.0616	2.4231	3.0665	3.0563	3.5477	2.8481	3.9629
C5	2.4661	1.5247	2.2062	2.1640		1.0941	1.0913	2.6292	1.8352	3.5444	3.6082	3.1729
H6	2.9162	2.1759	2.4594	3.0616	1.0941		1.7724	3.0408	2.4351	4.0890	3.9513	3.2190
H7	3.4069	2.1943	2.7371	2.4231	1.0913	1.7724		3.5841	2.4116	4.3851	4.5179	4.2076
C8	1.5323	2.5380	3.4040	3.0665	2.6292	3.0408	3.5841		1.8177	1.0923	2.4090	1.0955
S9	2.7111	2.6885	3.6744	3.0563	1.8352	2.4351	2.4116	1.8177		2.4337	3.8748	2.4472
H10	2.1606	3.2987	4.2079	3.5477	3.5444	4.0890	4.3851	1.0923	2.4337		2.7032	1.7701
O11	1.2066	2.4235	2.6605	2.8481	3.6082	3.9513	4.5179	2.4090	3.8748	2.7032		2.7679
H12	2.1467	3.2262	3.8885	3.9629	3.1729	3.2190	4.2076	1.0955	2.4472	1.7701	2.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.697	C1	C2	H4	106.961
C1	C2	C5	108.055	C1	C8	S9	107.749
C1	C8	H10	109.682	C1	C8	H12	108.414
C2	C1	C8	112.368	C2	C1	O11	124.839
C2	C5	H6	111.318	C2	C5	H7	112.982
C2	C5	S9	105.921	H3	C2	H4	107.901
H3	C2	C5	113.841	H4	C2	C5	110.173
C5	S9	C8	92.068	H6	C5	H7	108.394
H6	C5	S9	109.865	H7	C5	S9	108.282
C8	C1	O11	122.737	S9	C8	H10	111.046
S9	C8	H12	111.891	H10	C8	H12	108.016

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-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	0.459
2	C	-0.404
3	H	0.210
4	H	0.217
5	C	-0.483
6	H	0.205
7	H	0.211
8	C	-0.557
9	S	0.112
10	H	0.233
11	O	-0.431
12	H	0.227

	x	y	z	Total
	1.017	1.341	0.359	1.720
CHELPG
AIM
ESP

	x	y	z
x	9.540	0.121	-0.203
y	0.121	8.818	0.044
z	-0.203	0.044	6.293

<r²>	185.468
(<r²>)^1/2	13.619

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

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

States and conformations

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