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	hartrees
Energy at 0K	-629.117409
Energy at 298.15K	-629.124877
HF Energy	-629.117409
Nuclear repulsion energy	290.753077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3016	9.51
2	A	3045	3008	6.96
3	A	3028	2992	16.16
4	A	2988	2952	17.44
5	A	2983	2947	23.84
6	A	2964	2928	5.73
7	A	1739	1718	359.70
8	A	1443	1425	1.12
9	A	1431	1414	6.64
10	A	1404	1387	7.60
11	A	1310	1294	0.24
12	A	1265	1250	7.21
13	A	1251	1236	2.62
14	A	1206	1192	1.78
15	A	1142	1129	1.91
16	A	1077	1064	5.87
17	A	1034	1022	29.22
18	A	999	987	50.57
19	A	990	978	15.16
20	A	901	890	8.06
21	A	839	829	6.25
22	A	809	799	16.14
23	A	679	670	1.41
24	A	609	602	32.25
25	A	579	572	13.03
26	A	467	461	1.55
27	A	464	458	1.23
28	A	385	381	3.61
29	A	218	216	1.00
30	A	131	130	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	1.417	0.190
H2	-0.591	2.256	-0.342
H3	-0.132	1.661	1.266
C4	1.282	1.071	-0.287
H5	2.039	1.772	0.094
H6	1.317	1.104	-1.386
C7	1.580	-0.359	0.185
H8	1.859	-0.384	1.247
H9	2.377	-0.838	-0.396
C10	-1.006	0.183	0.011
O11	-2.214	0.163	-0.051
S12	0.029	-1.297	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0972	1.1029	1.5259	2.1954	2.1588	2.4619	2.8809	3.4190	1.5272	2.4488	2.7280
H2	1.0972		1.7743	2.2172	2.7094	2.4614	3.4392	3.9368	4.2878	2.1442	2.6653	3.6193
H3	1.1029	1.7743		2.1815	2.4698	3.0723	2.8597	2.8542	3.9117	2.1270	2.8834	3.2376
C4	1.5259	2.2172	2.1815		1.0994	1.0995	1.5350	2.1919	2.2035	2.4731	3.6206	2.6906
H5	2.1954	2.7094	2.4698	1.0994		1.7766	2.1815	2.4514	2.6769	3.4362	4.5501	3.6711
H6	2.1588	2.4614	3.0723	1.0995	1.7766		2.1619	3.0722	2.4232	2.8628	3.8908	3.0378
C7	2.4619	3.4392	2.8597	1.5350	2.1815	2.1619		1.0990	1.0966	2.6479	3.8374	1.8268
H8	2.8809	3.9368	2.8542	2.1919	2.4514	3.0722	1.0990		1.7822	3.1720	4.3106	2.4179
H9	3.4190	4.2878	3.9117	2.2035	2.6769	2.4232	1.0966	1.7822		3.5571	4.7119	2.4186
C10	1.5272	2.1442	2.1270	2.4731	3.4362	2.8628	2.6479	3.1720	3.5571		1.2100	1.8062
O11	2.4488	2.6653	2.8834	3.6206	4.5501	3.8908	3.8374	4.3106	4.7119	1.2100		2.6764
S12	2.7280	3.6193	3.2376	2.6906	3.6711	3.0378	1.8268	2.4179	2.4186	1.8062	2.6764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.479	C1	C4	H6	109.557
C1	C4	C7	107.088	C1	C10	O11	126.530
C1	C10	S12	109.563	H2	C1	H3	107.500
H2	C1	C4	114.415	H2	C1	C10	108.465
H3	C1	C4	111.145	H3	C1	C10	106.830
C4	C1	C10	108.199	C4	C7	H8	111.570
C4	C7	H9	112.652	C4	C7	S12	106.003
H5	C4	H6	107.795	H5	C4	C7	110.716
H6	C4	C7	109.174	C7	S12	C10	93.579
H8	C7	H9	108.524	H8	C7	S12	108.909
H9	C7	S12	109.086	O11	C10	S12	123.875

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

using model chemistry: PBEPBE/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	-0.082
2	H	0.085
3	H	0.087
4	C	-0.141
5	H	0.072
6	H	0.088
7	C	-0.128
8	H	0.103
9	H	0.102
10	C	0.113
11	O	-0.234
12	S	-0.067

	x	y	z	Total
	3.742	1.587	0.338	4.078
CHELPG
AIM
ESP

	x	y	z
x	11.852	-0.496	0.122
y	-0.496	11.081	0.141
z	0.122	0.141	7.508

<r²>	179.598
(<r²>)^1/2	13.401

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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