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	hartrees
Energy at 0K	-241.319679
Energy at 298.15K	-241.326990
Nuclear repulsion energy	204.123954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3063	12.43
2	A	3165	3042	2.39
3	A	3138	3016	14.06
4	A	3107	2987	26.78
5	A	3095	2975	15.52
6	A	3057	2938	7.86
7	A	1701	1635	184.45
8	A	1512	1453	5.39
9	A	1473	1416	16.37
10	A	1468	1411	16.35
11	A	1333	1282	13.44
12	A	1306	1256	7.97
13	A	1260	1211	8.74
14	A	1234	1187	17.61
15	A	1184	1138	3.44
16	A	1159	1114	58.50
17	A	1102	1059	1.91
18	A	1022	982	16.11
19	A	996	958	1.11
20	A	890	856	11.80
21	A	840	807	0.19
22	A	770	740	1.05
23	A	719	691	7.47
24	A	640	615	1.20
25	A	557	535	3.82
26	A	476	458	4.57
27	A	438	421	0.08
28	A	423	407	10.66
29	A	174	168	2.06
30	A	59	57	15.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.854	-0.052	-0.019
C2	-0.169	-1.174	-0.226
H3	0.170	-2.083	0.281
H4	-0.200	-1.384	-1.306
C5	-1.546	-0.694	0.253
H6	-1.659	-0.787	1.337
H7	-2.377	-1.195	-0.246
C8	0.225	1.349	0.038
S9	-1.639	1.160	-0.214
H10	0.643	1.981	-0.751
O11	2.079	-0.235	0.085
H12	0.440	1.807	1.009

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5325	2.1638	2.1313	2.4993	2.9486	3.4351	1.5373	2.7793	2.1714	1.2428	2.1645
C2	1.5325		1.0953	1.1003	1.5346	2.1938	2.2079	2.5669	2.7579	3.2995	2.4566	3.2838
H3	2.1638	1.0953		1.7726	2.2084	2.4786	2.7487	3.4413	3.7466	4.2196	2.6643	3.9673
H4	2.1313	1.1003	1.7726		2.1725	3.0774	2.4290	3.0752	3.1202	3.5133	2.9070	3.9941
C5	2.4993	1.5346	2.2084	2.1725		1.0934	1.0916	2.7119	1.9141	3.5990	3.6579	3.2818
H6	2.9486	2.1938	2.4786	3.0774	1.0934		1.7852	3.1301	2.4893	4.1614	3.9807	3.3532
H7	3.4351	2.2079	2.7487	2.4290	1.0916	1.7852		3.6501	2.4684	4.4118	4.5707	4.3042
C8	1.5373	2.5669	3.4413	3.0752	2.7119	3.1301	3.6501		1.8902	1.0936	2.4393	1.0949
S9	2.7793	2.7579	3.7466	3.1202	1.9141	2.4893	2.4684	1.8902		2.4836	3.9826	2.4975
H10	2.1714	3.2995	4.2196	3.5133	3.5990	4.1614	4.4118	1.0936	2.4836		2.7699	1.7794
O11	1.2428	2.4566	2.6643	2.9070	3.6579	3.9807	4.5707	2.4393	3.9826	2.7699		2.7766
H12	2.1645	3.2838	3.9673	3.9941	3.2818	3.3532	4.3042	1.0949	2.4975	1.7794	2.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.739	C1	C2	H4	106.949
C1	C2	C5	109.146	C1	C8	S9	107.923
C1	C8	H10	110.101	C1	C8	H12	109.489
C2	C1	C8	113.478	C2	C1	O11	124.211
C2	C5	H6	112.087	C2	C5	H7	113.358
C2	C5	S9	105.674	H3	C2	H4	107.678
H3	C2	C5	113.159	H4	C2	C5	109.978
C5	S9	C8	90.932	H6	C5	H7	109.576
H6	C5	S9	108.633	H7	C5	S9	107.230
C8	C1	O11	122.309	S9	C8	H10	109.788
S9	C8	H12	110.743	H10	C8	H12	108.791

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

using model chemistry: B3LYP/LANL2DZ

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	0.222
2	C	-0.403
3	H	0.248
4	H	0.239
5	C	-0.630
6	H	0.254
7	H	0.258
8	C	-0.684
9	S	0.161
10	H	0.272
11	O	-0.215
12	H	0.276

	x	y	z	Total
	-1.670	-1.068	0.151	1.988
CHELPG
AIM
ESP

	x	y	z
x	10.075	0.031	0.381
y	0.031	9.066	-0.401
z	0.381	-0.401	5.540

<r²>	159.231
(<r²>)^1/2	12.619

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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