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	hartrees
Energy at 0K	-626.097271
Energy at 298.15K	-626.104800
Nuclear repulsion energy	286.295899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3063	4.28
2	A	3148	3026	4.37
3	A	3138	3016	8.30
4	A	3112	2991	10.10
5	A	3087	2967	14.02
6	A	3058	2939	3.13
7	A	1798	1728	283.92
8	A	1533	1474	3.20
9	A	1524	1465	12.52
10	A	1498	1440	13.56
11	A	1394	1340	0.29
12	A	1352	1300	15.03
13	A	1321	1269	3.80
14	A	1287	1237	2.03
15	A	1209	1162	2.91
16	A	1159	1114	3.33
17	A	1061	1020	4.71
18	A	1043	1002	3.00
19	A	1013	974	81.78
20	A	918	882	17.60
21	A	875	841	10.88
22	A	843	810	31.82
23	A	661	635	4.80
24	A	601	578	4.55
25	A	564	542	51.58
26	A	476	458	4.26
27	A	452	435	1.80
28	A	378	364	5.48
29	A	241	232	1.70
30	A	118	113	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.171	1.417	0.218
H2	-0.659	2.267	-0.270
H3	-0.128	1.615	1.300
C4	1.229	1.121	-0.323
H5	1.953	1.873	0.007
H6	1.204	1.110	-1.419
C7	1.629	-0.272	0.189
H8	1.884	-0.256	1.252
H9	2.440	-0.717	-0.389
C10	-1.041	0.180	0.021
O11	-2.250	0.120	-0.067
S12	0.090	-1.346	-0.036

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0940	1.1007	1.5304	2.1834	2.1599	2.4689	2.8445	3.4267	1.5258	2.4667	2.7872
H2	1.0940		1.7810	2.2089	2.6559	2.4754	3.4478	3.8912	4.3030	2.1417	2.6795	3.6966
H3	1.1007	1.7810		2.1727	2.4643	3.0695	2.8071	2.7472	3.8580	2.1281	2.9335	3.2554
C4	1.5304	2.2089	2.1727		1.0953	1.0960	1.5366	2.1918	2.2017	2.4818	3.6290	2.7322
H5	2.1834	2.6559	2.4643	1.0953		1.7823	2.1770	2.4676	2.6652	3.4407	4.5549	3.7201
H6	2.1599	2.4754	3.0695	1.0960	1.7823		2.1619	3.0755	2.4338	2.8249	3.8385	3.0302
C7	2.4689	3.4478	2.8071	1.5366	2.1770	2.1619		1.0930	1.0909	2.7136	3.9073	1.8908
H8	2.8445	3.8912	2.7472	2.1918	2.4676	3.0755	1.0930		1.7933	3.2031	4.3553	2.4630
H9	3.4267	4.3030	3.8580	2.2017	2.6652	2.4338	1.0909	1.7933		3.6181	4.7747	2.4583
C10	1.5258	2.1417	2.1281	2.4818	3.4407	2.8249	2.7136	3.2031	3.6181		1.2132	1.8999
O11	2.4667	2.6795	2.9335	3.6290	4.5549	3.8385	3.9073	4.3553	4.7747	1.2132		2.7612
S12	2.7872	3.6966	3.2554	2.7322	3.7201	3.0302	1.8908	2.4630	2.4583	1.8999	2.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.440	C1	C4	H6	109.541
C1	C4	C7	107.220	C1	C10	O11	128.106
C1	C10	S12	108.410	H2	C1	H3	108.486
H2	C1	C4	113.598	H2	C1	C10	108.552
H3	C1	C4	110.266	H3	C1	C10	107.129
C4	C1	C10	108.599	C4	C7	H8	111.819
C4	C7	H9	112.747	C4	C7	S12	105.254
H5	C4	H6	108.846	H5	C4	C7	110.494
H6	C4	C7	109.268	C7	S12	C10	91.427
H8	C7	H9	110.403	H8	C7	S12	108.282
H9	C7	S12	108.044	O11	C10	S12	123.474

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

using model chemistry: B3PW91/3-21G

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	-0.505
2	H	0.270
3	H	0.268
4	C	-0.446
5	H	0.244
6	H	0.250
7	C	-0.686
8	H	0.260
9	H	0.268
10	C	0.205
11	O	-0.422
12	S	0.296

	x	y	z	Total
	3.278	2.637	0.449	4.231
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	184.143
(<r²>)^1/2	13.570

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

using model chemistry: B3PW91/3-21G

States and conformations

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