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	hartrees
Energy at 0K	-629.562836
Energy at 298.15K	-629.570237
Nuclear repulsion energy	288.770291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3014	5.03
2	A	3109	3007	0.50
3	A	3091	2989	9.18
4	A	3048	2947	23.39
5	A	3037	2937	14.36
6	A	3030	2930	4.07
7	A	1808	1749	254.41
8	A	1495	1446	2.30
9	A	1448	1400	4.22
10	A	1445	1398	15.42
11	A	1305	1262	9.16
12	A	1293	1250	9.05
13	A	1225	1184	1.59
14	A	1218	1178	20.30
15	A	1165	1127	1.67
16	A	1129	1092	56.42
17	A	1092	1056	2.50
18	A	993	960	7.57
19	A	975	943	0.40
20	A	870	841	6.00
21	A	827	799	2.08
22	A	775	750	0.28
23	A	720	696	7.23
24	A	672	650	0.79
25	A	558	540	4.46
26	A	491	475	5.14
27	A	444	429	5.09
28	A	431	417	3.57
29	A	186	180	1.61
30	A	68	66	11.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.174	-0.085	-0.012
C2	-0.517	1.277	-0.195
H3	-1.109	2.040	0.311
H4	-0.543	1.493	-1.267
C5	0.925	1.191	0.292
H6	0.993	1.336	1.370
H7	1.584	1.906	-0.194
C8	-0.146	-1.208	0.161
S9	1.501	-0.498	-0.146
H10	-0.357	-2.015	-0.537
O11	-2.360	-0.280	-0.001
H12	-0.234	-1.604	1.175

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5239	2.1503	2.1133	2.4754	2.9369	3.4069	1.5322	2.7103	2.1599	1.2020	2.1445
C2	1.5239		1.0897	1.0938	1.5239	2.1752	2.1932	2.5378	2.6881	3.3134	2.4208	3.2027
H3	2.1503	1.0897		1.7628	2.2034	2.4565	2.7434	3.3906	3.6688	4.2095	2.6539	3.8455
H4	2.1133	1.0938	1.7628		2.1619	3.0555	2.4178	3.0812	3.0658	3.5878	2.8371	3.9561
C5	2.4754	1.5239	2.2034	2.1619		1.0901	1.0868	2.6305	1.8380	3.5510	3.6113	3.1521
H6	2.9369	2.1752	2.4565	3.0555	1.0901		1.7666	3.0379	2.4332	4.0849	3.9667	3.1913
H7	3.4069	2.1932	2.7434	2.4178	1.0868	1.7666		3.5796	2.4055	4.3882	4.5138	4.1829
C8	1.5322	2.5378	3.3906	3.0812	2.6305	3.0379	3.5796		1.8196	1.0878	2.4067	1.0921
S9	2.7103	2.6881	3.6688	3.0658	1.8380	2.4332	2.4055	1.8196		2.4305	3.8704	2.4451
H10	2.1599	3.3134	4.2095	3.5878	3.5510	4.0849	4.3882	1.0878	2.4305		2.7034	1.7653
O11	1.2020	2.4208	2.6539	2.8371	3.6113	3.9667	4.5138	2.4067	3.8704	2.7034		2.7675
H12	2.1445	3.2027	3.8455	3.9561	3.1521	3.1913	4.1829	1.0921	2.4451	1.7653	2.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.602	C1	C2	H4	106.513
C1	C2	C5	108.623	C1	C8	S9	107.615
C1	C8	H10	109.892	C1	C8	H12	108.437
C2	C1	C8	112.279	C2	C1	O11	124.846
C2	C5	H6	111.566	C2	C5	H7	113.233
C2	C5	S9	105.806	H3	C2	H4	107.671
H3	C2	C5	113.898	H4	C2	C5	110.278
C5	S9	C8	91.976	H6	C5	H7	108.488
H6	C5	S9	109.748	H7	C5	S9	107.884
C8	C1	O11	122.875	S9	C8	H10	110.917
S9	C8	H12	111.791	H10	C8	H12	108.155

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.211
2	C	0.188
3	H	0.154
4	H	0.179
5	C	-0.439
6	H	0.179
7	H	0.160
8	C	0.050
9	S	-0.352
10	H	0.167
11	O	-0.680
12	H	0.182

	x	y	z	Total
	1.405	1.336	0.397	1.979
CHELPG
AIM
ESP

	x	y	z
x	11.723	0.012	-0.093
y	0.012	10.715	-0.036
z	-0.093	-0.036	8.119

<r²>	186.002
(<r²>)^1/2	13.638

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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