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	hartrees
Energy at 0K	-624.072692
Energy at 298.15K	-624.080266
Nuclear repulsion energy	291.367245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3025	2.94
2	A	3076	3021	1.54
3	A	3067	3012	3.95
4	A	3011	2957	9.75
5	A	3003	2949	10.57
6	A	2976	2922	1.95
7	A	1756	1724	226.57
8	A	1474	1448	5.23
9	A	1467	1441	18.18
10	A	1440	1414	17.99
11	A	1342	1318	0.33
12	A	1300	1276	14.34
13	A	1279	1256	1.28
14	A	1247	1224	3.17
15	A	1172	1151	3.69
16	A	1121	1101	4.05
17	A	1064	1045	7.43
18	A	1021	1002	9.37
19	A	1008	990	72.69
20	A	925	908	11.71
21	A	862	847	16.95
22	A	830	815	25.83
23	A	699	686	1.60
24	A	608	597	17.61
25	A	595	584	27.23
26	A	480	471	2.22
27	A	474	465	2.16
28	A	381	374	3.10
29	A	242	238	1.40
30	A	136	133	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	1.404	0.210
H2	-0.602	2.264	-0.285
H3	-0.079	1.610	1.300
C4	1.259	1.068	-0.317
H5	2.026	1.787	0.017
H6	1.239	1.055	-1.423
C7	1.572	-0.340	0.193
H8	1.832	-0.319	1.268
H9	2.393	-0.816	-0.368
C10	-1.003	0.179	0.020
O11	-2.221	0.153	-0.062
S12	0.045	-1.292	-0.041

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1022	1.1106	1.5160	2.1901	2.1537	2.4318	2.8120	3.4038	1.5209	2.4587	2.7127
H2	1.1022		1.7930	2.2127	2.6882	2.4788	3.4263	3.8742	4.2967	2.1449	2.6692	3.6223
H3	1.1106	1.7930		2.1680	2.4711	3.0754	2.7848	2.7157	3.8442	2.1309	2.9270	3.1992
C4	1.5160	2.2127	2.1680		1.1031	1.1057	1.5304	2.1827	2.1993	2.4537	3.6076	2.6681
H5	2.1901	2.6882	2.4711	1.1031		1.7970	2.1822	2.4568	2.6568	3.4291	4.5511	3.6615
H6	2.1537	2.4788	3.0754	1.1057	1.7970		2.1611	3.0787	2.4382	2.8061	3.8258	2.9737
C7	2.4318	3.4263	2.7848	1.5304	2.1822	2.1611		1.1054	1.1021	2.6326	3.8341	1.8147
H8	2.8120	3.8742	2.7157	2.1827	2.4568	3.0787	1.1054		1.7991	3.1371	4.2920	2.4193
H9	3.4038	4.2967	3.8442	2.1993	2.6568	2.4382	1.1021	1.7991		3.5595	4.7246	2.4177
C10	1.5209	2.1449	2.1309	2.4537	3.4291	2.8061	2.6326	3.1371	3.5595		1.2215	1.8067
O11	2.4587	2.6692	2.9270	3.6076	4.5511	3.8258	3.8341	4.2920	4.7246	1.2215		2.6879
S12	2.7127	3.6223	3.1992	2.6681	3.6615	2.9737	1.8147	2.4193	2.4177	1.8067	2.6879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.528	C1	C4	H6	109.474
C1	C4	C7	105.930	C1	C10	O11	127.079
C1	C10	S12	108.910	H2	C1	H3	108.252
H2	C1	C4	114.448	H2	C1	C10	108.659
H3	C1	C4	110.313	H3	C1	C10	107.118
C4	C1	C10	107.797	C4	C7	H8	110.781
C4	C7	H9	112.303	C4	C7	S12	105.495
H5	C4	H6	108.889	H5	C4	C7	110.871
H6	C4	C7	109.072	C7	S12	C10	93.263
H8	C7	H9	109.172	H8	C7	S12	109.477
H9	C7	S12	109.534	O11	C10	S12	124.003

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

using model chemistry: LSDA/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	-0.510
2	H	0.263
3	H	0.262
4	C	-0.457
5	H	0.239
6	H	0.247
7	C	-0.616
8	H	0.252
9	H	0.259
10	C	0.210
11	O	-0.390
12	S	0.242

	x	y	z	Total
	3.449	1.888	0.422	3.954
CHELPG
AIM
ESP

	x	y	z
x	9.681	-0.483	0.163
y	-0.483	9.023	0.190
z	0.163	0.190	5.827

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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