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	hartrees
Energy at 0K	-629.429058
Energy at 298.15K	-629.436482
Nuclear repulsion energy	289.585454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3012	4.94
2	A	3125	3005	0.59
3	A	3110	2991	8.05
4	A	3061	2944	25.09
5	A	3050	2933	14.12
6	A	3045	2928	3.85
7	A	1827	1757	232.77
8	A	1486	1429	2.49
9	A	1436	1380	2.10
10	A	1433	1378	17.40
11	A	1301	1251	12.35
12	A	1288	1239	9.86
13	A	1223	1176	5.03
14	A	1215	1168	23.98
15	A	1162	1118	4.45
16	A	1142	1098	50.51
17	A	1089	1047	2.28
18	A	1005	966	8.78
19	A	972	934	0.48
20	A	869	835	6.48
21	A	828	796	2.24
22	A	792	762	0.44
23	A	729	701	6.20
24	A	684	658	0.71
25	A	560	539	4.47
26	A	490	471	4.78
27	A	446	429	5.42
28	A	429	412	3.24
29	A	186	179	1.95
30	A	68	66	11.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.170	-0.084	-0.011
C2	-0.511	1.272	-0.195
H3	-1.105	2.039	0.304
H4	-0.533	1.483	-1.269
C5	0.923	1.186	0.293
H6	0.991	1.329	1.373
H7	1.586	1.900	-0.191
C8	-0.146	-1.203	0.161
S9	1.495	-0.497	-0.146
H10	-0.360	-2.011	-0.537
O11	-2.356	-0.276	-0.001
H12	-0.235	-1.599	1.176

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5188	2.1467	2.1077	2.4669	2.9293	3.4004	1.5269	2.7002	2.1558	1.2016	2.1405
C2	1.5188		1.0905	1.0949	1.5174	2.1717	2.1889	2.5273	2.6755	3.3047	2.4166	3.1941
H3	2.1467	1.0905		1.7635	2.2005	2.4576	2.7398	3.3837	3.6599	4.2029	2.6490	3.8412
H4	2.1077	1.0949	1.7635		2.1562	3.0537	2.4137	3.0677	3.0491	3.5744	2.8333	3.9459
C5	2.4669	1.5174	2.2005	2.1562		1.0913	1.0880	2.6202	1.8309	3.5430	3.6023	3.1429
H6	2.9293	2.1717	2.4576	3.0537	1.0913		1.7680	3.0283	2.4282	4.0774	3.9579	3.1806
H7	3.4004	2.1889	2.7398	2.4137	1.0880	1.7680		3.5708	2.3995	4.3819	4.5068	4.1750
C8	1.5269	2.5273	3.3837	3.0677	2.6202	3.0283	3.5708		1.8122	1.0890	2.4020	1.0933
S9	2.7002	2.6755	3.6599	3.0491	1.8309	2.4282	2.3995	1.8122		2.4255	3.8600	2.4402
H10	2.1558	3.3047	4.2029	3.5744	3.5430	4.0774	4.3819	1.0890	2.4255		2.6986	1.7661
O11	1.2016	2.4166	2.6490	2.8333	3.6023	3.9579	4.5068	2.4020	3.8600	2.6986		2.7630
H12	2.1405	3.1941	3.8412	3.9459	3.1429	3.1806	4.1750	1.0933	2.4402	1.7661	2.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.628	C1	C2	H4	106.360
C1	C2	C5	108.680	C1	C8	S9	107.625
C1	C8	H10	109.869	C1	C8	H12	108.421
C2	C1	C8	112.151	C2	C1	O11	124.924
C2	C5	H6	111.667	C2	C5	H7	113.279
C2	C5	S9	105.699	H3	C2	H4	107.596
H3	C2	C5	114.088	H4	C2	C5	110.208
C5	S9	C8	91.979	H6	C5	H7	108.437
H6	C5	S9	109.787	H7	C5	S9	107.853
C8	C1	O11	122.925	S9	C8	H10	110.981
S9	C8	H12	111.860	H10	C8	H12	108.050

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

using model chemistry: B3PW91/cc-pVTZ

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	0.184
2	C	-0.176
3	H	0.111
4	H	0.119
5	C	-0.172
6	H	0.109
7	H	0.110
8	C	-0.153
9	S	-0.111
10	H	0.120
11	O	-0.257
12	H	0.116

	x	y	z	Total
	1.211	1.300	0.383	1.818
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>	184.511
(<r²>)^1/2	13.583

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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