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	hartrees
Energy at 0K	-629.352683
Energy at 298.15K	-629.359863
Nuclear repulsion energy	284.443824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3043	7.13
2	A	3047	3031	0.88
3	A	3028	3012	12.12
4	A	2989	2973	28.00
5	A	2973	2957	16.54
6	A	2965	2950	5.54
7	A	1719	1710	236.66
8	A	1460	1452	1.88
9	A	1410	1402	3.83
10	A	1408	1401	16.14
11	A	1261	1254	7.71
12	A	1255	1248	15.56
13	A	1189	1182	10.25
14	A	1180	1174	15.98
15	A	1125	1119	1.18
16	A	1082	1076	57.16
17	A	1057	1051	5.20
18	A	961	955	8.84
19	A	948	943	0.50
20	A	846	842	7.51
21	A	799	795	1.57
22	A	732	728	0.21
23	A	689	685	8.34
24	A	630	627	1.03
25	A	535	532	4.82
26	A	470	467	4.11
27	A	423	421	2.75
28	A	414	412	4.73
29	A	178	177	2.29
30	A	66	66	12.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.187	-0.088	-0.011
C2	-0.529	1.292	-0.197
H3	-1.129	2.059	0.317
H4	-0.560	1.514	-1.280
C5	0.929	1.218	0.292
H6	0.999	1.369	1.381
H7	1.591	1.938	-0.207
C8	-0.150	-1.224	0.160
S9	1.531	-0.505	-0.144
H10	-0.361	-2.034	-0.554
O11	-2.396	-0.290	-0.001
H12	-0.241	-1.635	1.181

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5406	2.1728	2.1374	2.5048	2.9736	3.4443	1.5482	2.7534	2.1827	1.2255	2.1701
C2	1.5406		1.1015	1.1057	1.5387	2.1975	2.2161	2.5698	2.7342	3.3494	2.4555	3.2479
H3	2.1728	1.1015		1.7808	2.2236	2.4778	2.7736	3.4300	3.7238	4.2546	2.6876	3.8962
H4	2.1374	1.1057	1.7808		2.1847	3.0870	2.4411	3.1207	3.1208	3.6266	2.8741	4.0088
C5	2.5048	1.5387	2.2236	2.1847		1.1016	1.0983	2.6730	1.8765	3.5986	3.6622	3.2088
H6	2.9736	2.1975	2.4778	3.0870	1.1016		1.7872	3.0882	2.4738	4.1439	4.0237	3.2562
H7	3.4443	2.2161	2.7736	2.4411	1.0983	1.7872		3.6284	2.4444	4.4389	4.5722	4.2482
C8	1.5482	2.5698	3.4300	3.1207	2.6730	3.0882	3.6284		1.8535	1.0997	2.4379	1.1040
S9	2.7534	2.7342	3.7238	3.1208	1.8765	2.4738	2.4444	1.8535		2.4664	3.9356	2.4843
H10	2.1827	3.3494	4.2546	3.6266	3.5986	4.1439	4.4389	1.0997	2.4664		2.7367	1.7840
O11	1.2255	2.4555	2.6876	2.8741	3.6622	4.0237	4.5722	2.4379	3.9356	2.7367		2.8015
H12	2.1701	3.2479	3.8962	4.0088	3.2088	3.2562	4.2482	1.1040	2.4843	1.7840	2.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.525	C1	C2	H4	106.582
C1	C2	C5	108.864	C1	C8	S9	107.744
C1	C8	H10	109.883	C1	C8	H12	108.660
C2	C1	C8	112.610	C2	C1	O11	124.782
C2	C5	H6	111.598	C2	C5	H7	113.306
C2	C5	S9	105.949	H3	C2	H4	107.571
H3	C2	C5	113.718	H4	C2	C5	110.336
C5	S9	C8	91.547	H6	C5	H7	108.658
H6	C5	S9	109.568	H7	C5	S9	107.619
C8	C1	O11	122.608	S9	C8	H10	110.663
S9	C8	H12	111.764	H10	C8	H12	108.105

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

using model chemistry: BLYP/6-31+G**

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	0.213
2	C	-0.186
3	H	0.176
4	H	0.185
5	C	-0.451
6	H	0.185
7	H	0.179
8	C	-0.387
9	S	0.064
10	H	0.201
11	O	-0.382
12	H	0.202

	x	y	z	Total
	1.279	1.383	0.404	1.927
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>	191.207
(<r²>)^1/2	13.828

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

using model chemistry: BLYP/6-31+G**

States and conformations

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