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	hartrees
Energy at 0K	-629.377013
Energy at 298.15K	-629.384395
Nuclear repulsion energy	286.787979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3042	15.31
2	A	3026	3031	12.03
3	A	3008	3013	22.86
4	A	2973	2977	21.33
5	A	2965	2970	26.28
6	A	2944	2949	10.03
7	A	1750	1753	324.14
8	A	1428	1430	0.25
9	A	1414	1417	3.51
10	A	1389	1391	4.76
11	A	1309	1311	1.22
12	A	1261	1263	3.58
13	A	1243	1245	9.77
14	A	1200	1202	1.57
15	A	1133	1135	1.55
16	A	1070	1072	4.32
17	A	1016	1017	18.36
18	A	988	990	6.01
19	A	977	978	65.02
20	A	885	887	8.99
21	A	834	835	5.28
22	A	804	805	20.33
23	A	644	645	2.89
24	A	584	585	16.52
25	A	564	565	30.95
26	A	462	463	2.32
27	A	450	451	1.08
28	A	370	371	4.80
29	A	224	224	1.13
30	A	126	126	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.140	1.433	0.193
H2	-0.614	2.281	-0.337
H3	-0.145	1.677	1.280
C4	1.280	1.098	-0.293
H5	2.032	1.818	0.088
H6	1.311	1.131	-1.402
C7	1.607	-0.337	0.184
H8	1.888	-0.362	1.257
H9	2.416	-0.809	-0.404
C10	-1.028	0.184	0.020
O11	-2.239	0.156	-0.057
S12	0.045	-1.328	-0.041

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1069	1.1133	1.5374	2.2083	2.1773	2.4870	2.9095	3.4521	1.5426	2.4697	2.7773
H2	1.1069		1.7885	2.2332	2.7200	2.4821	3.4727	3.9731	4.3284	2.1667	2.6892	3.6805
H3	1.1133	1.7885		2.1994	2.4856	3.0994	2.8858	2.8797	3.9467	2.1444	2.9132	3.2884
C4	1.5374	2.2332	2.1994		1.1089	1.1096	1.5476	2.2141	2.2230	2.5020	3.6500	2.7343
H5	2.2083	2.7200	2.4856	1.1089		1.7918	2.1990	2.4774	2.7004	3.4700	4.5852	3.7238
H6	2.1773	2.4821	3.0994	1.1096	1.7918		2.1815	3.1028	2.4458	2.8966	3.9193	3.0832
C7	2.4870	3.4727	2.8858	1.5476	2.1990	2.1815		1.1089	1.1061	2.6915	3.8847	1.8639
H8	2.9095	3.9731	2.8797	2.2141	2.4774	3.1028	1.1089		1.7989	3.2149	4.3620	2.4529
H9	3.4521	4.3284	3.9467	2.2230	2.7004	2.4458	1.1061	1.7989		3.6098	4.7665	2.4548
C10	1.5426	2.1667	2.1444	2.5020	3.4700	2.8966	2.6915	3.2149	3.6098		1.2131	1.8553
O11	2.4697	2.6892	2.9132	3.6500	4.5852	3.9193	3.8847	4.3620	4.7665	1.2131		2.7233
S12	2.7773	3.6805	3.2884	2.7343	3.7238	3.0832	1.8639	2.4529	2.4548	1.8553	2.7233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.112	C1	C4	H6	109.620
C1	C4	C7	107.447	C1	C10	O11	126.917
C1	C10	S12	109.302	H2	C1	H3	107.322
H2	C1	C4	114.260	H2	C1	C10	108.607
H3	C1	C4	111.131	H3	C1	C10	106.568
C4	C1	C10	108.653	C4	C7	H8	111.852
C4	C7	H9	112.742	C4	C7	S12	106.179
H5	C4	H6	107.732	H5	C4	C7	110.654
H6	C4	C7	109.252	C7	S12	C10	92.719
H8	C7	H9	108.611	H8	C7	S12	108.523
H9	C7	S12	108.798	O11	C10	S12	123.778

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

using model chemistry: BLYP/cc-pVDZ

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	0.057
2	H	0.020
3	H	0.035
4	C	0.027
5	H	0.003
6	H	0.018
7	C	-0.068
8	H	0.042
9	H	0.036
10	C	-0.007
11	O	-0.153
12	S	-0.010

	x	y	z	Total
	3.231	1.669	0.338	3.652
CHELPG
AIM
ESP

	x	y	z
x	10.892	-0.513	0.186
y	-0.513	10.211	0.152
z	0.186	0.152	6.420

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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