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	hartrees
Energy at 0K	-626.115087
Energy at 298.15K	-626.122364
Nuclear repulsion energy	281.859833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3078	8.92
2	A	3050	3033	12.74
3	A	3041	3025	12.51
4	A	3024	3008	10.17
5	A	2998	2981	17.90
6	A	2967	2951	5.41
7	A	1724	1714	258.40
8	A	1506	1497	1.95
9	A	1497	1489	6.87
10	A	1474	1466	7.31
11	A	1359	1351	0.02
12	A	1315	1307	12.90
13	A	1278	1271	8.33
14	A	1249	1243	1.04
15	A	1167	1161	3.42
16	A	1122	1116	2.28
17	A	1008	1003	2.15
18	A	1003	998	0.23
19	A	959	953	62.69
20	A	872	867	14.74
21	A	846	841	5.97
22	A	801	797	44.98
23	A	613	609	4.68
24	A	570	567	3.85
25	A	522	519	46.04
26	A	454	452	6.36
27	A	426	424	1.37
28	A	346	344	9.23
29	A	232	230	1.60
30	A	112	111	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.199	1.433	0.222
H2	-0.697	2.283	-0.270
H3	-0.160	1.632	1.310
C4	1.221	1.158	-0.324
H5	1.932	1.930	0.013
H6	1.197	1.153	-1.425
C7	1.664	-0.240	0.186
H8	1.924	-0.226	1.253
H9	2.482	-0.669	-0.405
C10	-1.072	0.174	0.021
O11	-2.289	0.095	-0.070
S12	0.122	-1.376	-0.034

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1006	1.1070	1.5465	2.1984	2.1776	2.5043	2.8850	3.4641	1.5449	2.4987	2.8388
H2	1.1006		1.7909	2.2246	2.6675	2.4903	3.4850	3.9346	4.3401	2.1616	2.7134	3.7567
H3	1.1070	1.7909		2.1915	2.4796	3.0911	2.8451	2.7923	3.9007	2.1487	2.9664	3.3064
C4	1.5465	2.2246	2.1915		1.1022	1.1018	1.5522	2.2125	2.2208	2.5191	3.6766	2.7771
H5	2.1984	2.6675	2.4796	1.1022		1.7925	2.1936	2.4874	2.6892	3.4795	4.6035	3.7694
H6	2.1776	2.4903	3.0911	1.1018	1.7925		2.1801	3.0989	2.4512	2.8635	3.8871	3.0798
C7	2.5043	3.4850	2.8451	1.5522	2.1936	2.1801		1.0987	1.0967	2.7715	3.9750	1.9275
H8	2.8850	3.9346	2.7923	2.2125	2.4874	3.0989	1.0987		1.8051	3.2634	4.4272	2.4951
H9	3.4641	4.3401	3.9007	2.2208	2.6892	2.4512	1.0967	1.8051		3.6772	4.8433	2.4915
C10	1.5449	2.1616	2.1487	2.5191	3.4795	2.8635	2.7715	3.2634	3.6772		1.2232	1.9571
O11	2.4987	2.7134	2.9664	3.6766	4.6035	3.8871	3.9750	4.4272	4.8433	1.2232		2.8242
S12	2.8388	3.7567	3.3064	2.7771	3.7694	3.0798	1.9275	2.4951	2.4915	1.9571	2.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.083	C1	C4	H6	109.476
C1	C4	C7	107.832	C1	C10	O11	128.651
C1	C10	S12	107.734	H2	C1	H3	108.436
H2	C1	C4	113.292	H2	C1	C10	108.418
H3	C1	C4	110.263	H3	C1	C10	107.081
C4	C1	C10	109.149	C4	C7	H8	112.013
C4	C7	H9	112.811	C4	C7	S12	105.386
H5	C4	H6	108.841	H5	C4	C7	110.306
H6	C4	C7	109.279	C7	S12	C10	91.031
H8	C7	H9	110.614	H8	C7	S12	107.915
H9	C7	S12	107.760	O11	C10	S12	123.605

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.416
2	H	0.224
3	H	0.226
4	C	-0.361
5	H	0.201
6	H	0.208
7	C	-0.576
8	H	0.219
9	H	0.226
10	C	0.210
11	O	-0.380
12	S	0.218

	x	y	z	Total
	2.900	2.672	0.418	3.966
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	189.367
(<r²>)^1/2	13.761

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

using model chemistry: BLYP/3-21G

States and conformations

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