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	hartrees
Energy at 0K	-52.264284
Energy at 298.15K	-52.271838
Nuclear repulsion energy	120.579996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3038	28.38
2	A	3168	3032	8.23
3	A	3152	3017	16.29
4	A	3103	2970	30.43
5	A	3097	2965	26.05
6	A	3087	2955	11.84
7	A	1829	1751	415.42
8	A	1493	1429	0.93
9	A	1474	1411	7.80
10	A	1453	1391	9.81
11	A	1354	1296	0.04
12	A	1309	1253	5.99
13	A	1299	1243	6.78
14	A	1234	1181	3.22
15	A	1190	1139	0.48
16	A	1108	1060	37.72
17	A	1080	1034	53.30
18	A	1036	992	40.06
19	A	1015	972	2.57
20	A	933	893	8.31
21	A	861	824	14.46
22	A	829	793	7.55
23	A	712	682	1.43
24	A	639	611	37.54
25	A	587	562	8.35
26	A	469	449	0.54
27	A	464	444	2.28
28	A	399	382	3.28
29	A	229	219	1.67
30	A	130	125	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.112	1.428	0.200
H2	-0.580	2.273	-0.323
H3	-0.098	1.661	1.279
C4	1.288	1.065	-0.307
H5	2.057	1.766	0.053
H6	1.302	1.076	-1.408
C7	1.578	-0.365	0.196
H8	1.846	-0.372	1.264
H9	2.380	-0.855	-0.372
C10	-1.002	0.187	0.021
O11	-2.216	0.176	-0.057
S12	0.019	-1.303	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0986	1.1036	1.5327	2.2004	2.1700	2.4634	2.8641	3.4275	1.5369	2.4616	2.7450
H2	1.0986		1.7816	2.2244	2.7115	2.4798	3.4470	3.9239	4.3063	2.1553	2.6726	3.6364
H3	1.1036	1.7816		2.1887	2.4815	3.0854	2.8428	2.8123	3.8979	2.1374	2.9110	3.2478
C4	1.5327	2.2244	2.1887		1.1013	1.1010	1.5435	2.2007	2.2095	2.4744	3.6239	2.6998
H5	2.2004	2.7115	2.4815	1.1013		1.7838	2.1894	2.4661	2.6748	3.4427	4.5609	3.6859
H6	2.1700	2.4798	3.0854	1.1010	1.7838		2.1739	3.0869	2.4416	2.8530	3.8745	3.0275
C7	2.4634	3.4470	2.8428	1.5435	2.1894	2.1739		1.1006	1.0988	2.6437	3.8405	1.8350
H8	2.8641	3.9239	2.8123	2.2007	2.4661	3.0869	1.1006		1.7876	3.1570	4.3065	2.4324
H9	3.4275	4.3063	3.8979	2.2095	2.6748	2.4416	1.0988	1.7876		3.5609	4.7212	2.4258
C10	1.5369	2.1553	2.1374	2.4744	3.4427	2.8530	2.6437	3.1570	3.5609		1.2169	1.8080
O11	2.4616	2.6726	2.9110	3.6239	4.5609	3.8745	3.8405	4.3065	4.7212	1.2169		2.6806
S12	2.7450	3.6364	3.2478	2.6998	3.6859	3.0275	1.8350	2.4324	2.4258	1.8080	2.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.279	C1	C4	H6	109.876
C1	C4	C7	106.410	C1	C10	O11	126.340
C1	C10	S12	110.037	H2	C1	H3	107.995
H2	C1	C4	114.409	H2	C1	C10	108.583
H3	C1	C4	111.201	H3	C1	C10	106.942
C4	C1	C10	107.433	C4	C7	H8	111.572
C4	C7	H9	112.389	C4	C7	S12	105.768
H5	C4	H6	108.183	H5	C4	C7	110.632
H6	C4	C7	109.438	C7	S12	C10	93.054
H8	C7	H9	108.725	H8	C7	S12	109.343
H9	C7	S12	108.955	O11	C10	S12	123.620

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

using model chemistry: B1B95/CEP-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	-0.125
2	H	0.203
3	H	0.154
4	C	-0.232
5	H	0.176
6	H	0.162
7	C	-0.416
8	H	0.182
9	H	0.205
10	C	-0.218
11	O	-0.046
12	S	-0.044

	x	y	z	Total
	3.950	1.766	0.403	4.346
CHELPG
AIM
ESP

	x	y	z
x	10.498	-0.497	0.180
y	-0.497	9.711	0.175
z	0.180	0.175	5.846

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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