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	hartrees
Energy at 0K	-629.572287
Energy at 298.15K	-629.579676
HF Energy	-629.572287
Nuclear repulsion energy	288.777532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3006	5.99
2	A	3115	2998	0.88
3	A	3098	2982	9.78
4	A	3055	2940	25.55
5	A	3042	2929	14.71
6	A	3038	2924	4.36
7	A	1806	1739	241.55
8	A	1495	1439	2.15
9	A	1447	1393	2.96
10	A	1445	1391	15.22
11	A	1307	1259	9.83
12	A	1295	1246	9.22
13	A	1226	1180	1.32
14	A	1220	1174	22.51
15	A	1166	1123	2.06
16	A	1132	1090	57.34
17	A	1093	1052	3.01
18	A	995	958	7.60
19	A	977	940	0.39
20	A	871	839	6.53
21	A	828	797	2.00
22	A	776	747	0.31
23	A	721	694	6.70
24	A	673	648	0.72
25	A	558	537	4.38
26	A	492	473	4.82
27	A	444	427	5.06
28	A	431	415	3.56
29	A	185	178	1.77
30	A	67	65	11.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-0.083	-0.005
C2	-0.516	1.275	-0.203
H3	-1.111	2.044	0.289
H4	-0.531	1.478	-1.278
C5	0.922	1.190	0.294
H6	0.979	1.333	1.373
H7	1.585	1.909	-0.182
C8	-0.146	-1.208	0.150
S9	1.502	-0.497	-0.141
H10	-0.361	-2.002	-0.563
O11	-2.361	-0.279	0.006
H12	-0.240	-1.623	1.156

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5213	2.1485	2.1136	2.4690	2.9210	3.4057	1.5301	2.7091	2.1569	1.2051	2.1418
C2	1.5213		1.0899	1.0935	1.5239	2.1734	2.1943	2.5355	2.6863	3.3010	2.4214	3.2128
H3	2.1485	1.0899		1.7636	2.2057	2.4603	2.7404	3.3954	3.6704	4.2029	2.6530	3.8677
H4	2.1136	1.0935	1.7636		2.1596	3.0543	2.4211	3.0664	3.0540	3.5575	2.8432	3.9526
C5	2.4690	1.5239	2.2057	2.1596		1.0903	1.0873	2.6297	1.8360	3.5458	3.6083	3.1634
H6	2.9210	2.1734	2.4603	3.0543	1.0903		1.7659	3.0365	2.4316	4.0825	3.9526	3.2046
H7	3.4057	2.1943	2.7404	2.4211	1.0873	1.7659		3.5812	2.4075	4.3850	4.5156	4.1945
C8	1.5301	2.5355	3.3954	3.0664	2.6297	3.0365	3.5812		1.8190	1.0883	2.4057	1.0920
S9	2.7091	2.6863	3.6704	3.0540	1.8360	2.4316	2.4075	1.8190		2.4321	3.8719	2.4462
H10	2.1569	3.3010	4.2029	3.5575	3.5458	4.0825	4.3850	1.0883	2.4321		2.7009	1.7641
O11	1.2051	2.4214	2.6530	2.8432	3.6083	3.9526	4.5156	2.4057	3.8719	2.7009		2.7615
H12	2.1418	3.2128	3.8677	3.9526	3.1634	3.2046	4.1945	1.0920	2.4462	1.7641	2.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.619	C1	C2	H4	106.714
C1	C2	C5	108.340	C1	C8	S9	107.668
C1	C8	H10	109.775	C1	C8	H12	108.380
C2	C1	C8	112.385	C2	C1	O11	124.870
C2	C5	H6	111.399	C2	C5	H7	113.289
C2	C5	S9	105.792	H3	C2	H4	107.743
H3	C2	C5	114.070	H4	C2	C5	110.107
C5	S9	C8	92.025	H6	C5	H7	108.374
H6	C5	S9	109.751	H7	C5	S9	108.139
C8	C1	O11	122.730	S9	C8	H10	111.047
S9	C8	H12	111.915	H10	C8	H12	108.016

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

using model chemistry: B3LYP/Def2TZVPP

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	0.133
2	C	-0.099
3	H	0.092
4	H	0.094
5	C	-0.159
6	H	0.107
7	H	0.107
8	C	-0.110
9	S	-0.125
10	H	0.117
11	O	-0.264
12	H	0.107

	x	y	z	Total
	1.351	1.303	0.380	1.915
CHELPG
AIM
ESP

	x	y	z
x	11.092	0.107	-0.164
y	0.107	10.310	0.042
z	-0.164	0.042	7.344

<r²>	185.838
(<r²>)^1/2	13.632

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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