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	hartrees
Energy at 0K	-629.374486
Energy at 298.15K	-629.381912
Nuclear repulsion energy	289.751391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3021	4.82
2	A	3171	3010	0.68
3	A	3160	3000	7.30
4	A	3108	2950	23.50
5	A	3096	2939	13.41
6	A	3087	2930	3.70
7	A	1879	1784	210.73
8	A	1518	1441	2.86
9	A	1471	1397	7.09
10	A	1468	1393	12.05
11	A	1324	1257	9.60
12	A	1316	1250	16.66
13	A	1247	1184	30.27
14	A	1241	1178	3.58
15	A	1181	1121	9.13
16	A	1165	1106	46.89
17	A	1114	1057	3.86
18	A	1019	967	8.55
19	A	992	942	0.89
20	A	886	842	8.04
21	A	844	801	1.75
22	A	810	769	0.77
23	A	743	705	5.70
24	A	696	661	0.86
25	A	562	534	4.17
26	A	487	463	5.06
27	A	448	425	4.84
28	A	427	406	3.93
29	A	191	181	2.49
30	A	69	65	11.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-0.084	-0.014
C2	-0.509	1.269	-0.212
H3	-1.109	2.047	0.264
H4	-0.502	1.463	-1.291
C5	0.914	1.180	0.308
H6	0.952	1.310	1.393
H7	1.582	1.909	-0.148
C8	-0.141	-1.202	0.155
S9	1.496	-0.492	-0.146
H10	-0.354	-2.008	-0.548
O11	-2.356	-0.278	0.009
H12	-0.233	-1.608	1.168

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5175	2.1491	2.1132	2.4561	2.9007	3.3986	1.5280	2.6985	2.1564	1.2044	2.1437
C2	1.5175		1.0915	1.0960	1.5172	2.1704	2.1877	2.5251	2.6694	3.2975	2.4197	3.2026
H3	2.1491	1.0915		1.7678	2.2008	2.4624	2.7259	3.3915	3.6604	4.2033	2.6504	3.8653
H4	2.1132	1.0960	1.7678		2.1545	3.0559	2.4184	3.0539	3.0212	3.5528	2.8564	3.9433
C5	2.4561	1.5172	2.2008	2.1545		1.0928	1.0895	2.6090	1.8277	3.5354	3.5925	3.1343
H6	2.9007	2.1704	2.4624	3.0559	1.0928		1.7693	3.0053	2.4310	4.0590	3.9216	3.1570
H7	3.3986	2.1877	2.7259	2.4184	1.0895	1.7693		3.5689	2.4022	4.3871	4.5076	4.1706
C8	1.5280	2.5251	3.3915	3.0539	2.6090	3.0053	3.5689		1.8096	1.0906	2.4051	1.0945
S9	2.6985	2.6694	3.6604	3.0212	1.8277	2.4310	2.4022	1.8096		2.4252	3.8617	2.4416
H10	2.1564	3.2975	4.2033	3.5528	3.5354	4.0590	4.3871	1.0906	2.4252		2.7043	1.7656
O11	1.2044	2.4197	2.6504	2.8564	3.5925	3.9216	4.5076	2.4051	3.8617	2.7043		2.7606
H12	2.1437	3.2026	3.8653	3.9433	3.1343	3.1570	4.1706	1.0945	2.4416	1.7656	2.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.840	C1	C2	H4	106.797
C1	C2	C5	108.061	C1	C8	S9	107.605
C1	C8	H10	109.744	C1	C8	H12	108.525
C2	C1	C8	112.013	C2	C1	O11	125.092
C2	C5	H6	111.486	C2	C5	H7	113.099
C2	C5	S9	105.512	H3	C2	H4	107.826
H3	C2	C5	114.058	H4	C2	C5	110.022
C5	S9	C8	91.662	H6	C5	H7	108.340
H6	C5	S9	110.136	H7	C5	S9	108.188
C8	C1	O11	122.895	S9	C8	H10	111.044
S9	C8	H12	112.078	H10	C8	H12	107.809

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

using model chemistry: B1B95/6-31G*

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	0.447
2	C	-0.398
3	H	0.207
4	H	0.218
5	C	-0.488
6	H	0.204
7	H	0.210
8	C	-0.555
9	S	0.124
10	H	0.231
11	O	-0.426
12	H	0.226

	x	y	z	Total
	1.025	1.298	0.393	1.700
CHELPG
AIM
ESP

	x	y	z
x	9.592	0.108	-0.207
y	0.108	8.824	0.037
z	-0.207	0.037	6.291

<r²>	183.930
(<r²>)^1/2	13.562

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

using model chemistry: B1B95/6-31G*

States and conformations

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