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	hartrees
Energy at 0K	-626.099411
Energy at 298.15K	-626.106499
Nuclear repulsion energy	280.143769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3088	5.22
2	A	3073	3056	1.92
3	A	3053	3036	10.63
4	A	3036	3019	13.40
5	A	3020	3003	9.29
6	A	2973	2956	4.09
7	A	1680	1671	111.12
8	A	1503	1495	2.30
9	A	1466	1458	8.78
10	A	1454	1446	11.79
11	A	1305	1298	5.54
12	A	1271	1264	13.33
13	A	1211	1205	4.45
14	A	1184	1178	14.56
15	A	1164	1158	1.35
16	A	1079	1073	6.36
17	A	1036	1030	61.92
18	A	966	960	19.94
19	A	950	944	2.75
20	A	844	840	8.32
21	A	786	782	4.29
22	A	703	699	0.93
23	A	687	683	7.39
24	A	597	594	1.71
25	A	545	542	2.72
26	A	445	442	3.93
27	A	429	427	2.83
28	A	399	397	4.17
29	A	165	164	2.02
30	A	48	48	10.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.207	-0.111	0.032
C2	0.551	1.262	0.329
H3	1.206	2.063	-0.043
H4	0.461	1.351	1.429
C5	-0.849	1.288	-0.304
H6	-0.812	1.441	-1.391
H7	-1.531	2.006	0.166
C8	0.156	-1.261	0.035
S9	-1.598	-0.485	0.038
H10	0.272	-1.865	0.947
O11	2.412	-0.301	-0.177
H12	0.297	-1.899	-0.848

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5500	2.1748	2.1550	2.5093	2.9163	3.4628	1.5582	2.8296	2.1887	1.2380	2.1909
C2	1.5500		1.1001	1.1065	1.5371	2.2017	2.2166	2.5709	2.7845	3.2000	2.4826	3.3830
H3	2.1748	1.1001		1.7969	2.2123	2.5051	2.7457	3.4872	3.7897	4.1576	2.6571	4.1441
H4	2.1550	1.1065	1.7969		2.1734	3.0946	2.4475	2.9767	3.0893	3.2580	3.0192	3.9719
C5	2.5093	1.5371	2.2123	2.1734		1.0977	1.0957	2.7616	1.9547	3.5736	3.6301	3.4310
H6	2.9163	2.2017	2.5051	3.0946	1.0977		1.8052	3.2052	2.5234	4.1923	3.8600	3.5614
H7	3.4628	2.2166	2.7457	2.4475	1.0957	1.8052		3.6795	2.4948	4.3418	4.5809	4.4298
C8	1.5582	2.5709	3.4872	2.9767	2.7616	3.2052	3.6795		1.9185	1.1003	2.4608	1.0986
S9	2.8296	2.7845	3.7897	3.0893	1.9547	2.5234	2.4948	1.9185		2.4966	4.0199	2.5259
H10	2.1887	3.2000	4.1576	3.2580	3.5736	4.1923	4.3418	1.1003	2.4966		2.8790	1.7958
O11	1.2380	2.4826	2.6571	3.0192	3.6301	3.8600	4.5809	2.4608	4.0199	2.8790		2.7339
H12	2.1909	3.3830	4.1441	3.9719	3.4310	3.5614	4.4298	1.0986	2.5259	1.7958	2.7339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.124	C1	C2	H4	107.253
C1	C2	C5	108.743	C1	C8	S9	108.507
C1	C8	H10	109.629	C1	C8	H12	109.897
C2	C1	C8	111.616	C2	C1	O11	125.496
C2	C5	H6	112.289	C2	C5	H7	113.625
C2	C5	S9	105.146	H3	C2	H4	109.038
H3	C2	C5	113.000	H4	C2	C5	109.519
C5	S9	C8	90.955	H6	C5	H7	110.770
H6	C5	S9	108.223	H7	C5	S9	106.308
C8	C1	O11	122.887	S9	C8	H10	108.529
S9	C8	H12	110.739	H10	C8	H12	109.513

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-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	0.433
2	C	-0.435
3	H	0.220
4	H	0.230
5	C	-0.553
6	H	0.223
7	H	0.226
8	C	-0.659
9	S	0.213
10	H	0.248
11	O	-0.391
12	H	0.245

	x	y	z	Total
	-0.243	1.279	0.286	1.333
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>	195.330
(<r²>)^1/2	13.976

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

using model chemistry: BLYP/3-21G

States and conformations

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