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	hartrees
Energy at 0K	-629.449454
Energy at 298.15K	-629.456891
Nuclear repulsion energy	288.952260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3033	4.93
2	A	3159	3028	0.20
3	A	3144	3013	6.92
4	A	3087	2959	24.00
5	A	3074	2946	15.20
6	A	3073	2945	2.91
7	A	1833	1756	247.91
8	A	1474	1413	2.53
9	A	1426	1367	5.97
10	A	1423	1364	14.59
11	A	1299	1244	13.94
12	A	1284	1230	15.11
13	A	1224	1173	22.30
14	A	1213	1163	15.89
15	A	1164	1115	18.71
16	A	1154	1106	11.68
17	A	1087	1041	1.85
18	A	1011	969	8.61
19	A	967	927	0.44
20	A	867	831	5.17
21	A	831	796	2.45
22	A	800	767	0.82
23	A	737	706	5.87
24	A	687	659	0.92
25	A	561	537	4.77
26	A	491	470	5.13
27	A	449	431	6.93
28	A	428	410	2.91
29	A	186	178	1.79
30	A	68	65	11.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-0.083	-0.011
C2	-0.513	1.275	-0.189
H3	-1.109	2.040	0.321
H4	-0.539	1.492	-1.267
C5	0.926	1.187	0.294
H6	0.996	1.327	1.380
H7	1.588	1.907	-0.195
C8	-0.148	-1.204	0.175
S9	1.497	-0.500	-0.153
H10	-0.369	-2.024	-0.515
O11	-2.359	-0.278	-0.012
H12	-0.232	-1.583	1.203

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5187	2.1494	2.1110	2.4676	2.9336	3.4046	1.5261	2.7005	2.1587	1.2068	2.1439
C2	1.5187		1.0959	1.0999	1.5202	2.1780	2.1941	2.5319	2.6814	3.3189	2.4188	3.1916
H3	2.1494	1.0959		1.7740	2.2067	2.4626	2.7499	3.3859	3.6695	4.2147	2.6535	3.8302
H4	2.1110	1.0999	1.7740		2.1631	3.0652	2.4187	3.0824	3.0590	3.6005	2.8320	3.9565
C5	2.4676	1.5202	2.2067	2.1631		1.0971	1.0941	2.6237	1.8361	3.5562	3.6092	3.1369
H6	2.9336	2.1780	2.4626	3.0652	1.0971		1.7798	3.0279	2.4365	4.0852	3.9708	3.1638
H7	3.4046	2.1941	2.7499	2.4187	1.0941	1.7798		3.5820	2.4090	4.4038	4.5151	4.1774
C8	1.5261	2.5319	3.3859	3.0824	2.6237	3.0279	3.5820		1.8192	1.0946	2.4037	1.0991
S9	2.7005	2.6814	3.6695	3.0590	1.8361	2.4365	2.4090	1.8192		2.4370	3.8644	2.4498
H10	2.1587	3.3189	4.2147	3.6005	3.5562	4.0852	4.4038	1.0946	2.4370		2.6949	1.7788
O11	1.2068	2.4188	2.6535	2.8320	3.6092	3.9708	4.5151	2.4037	3.8644	2.6949		2.7746
H12	2.1439	3.1916	3.8302	3.9565	3.1369	3.1638	4.1774	1.0991	2.4498	1.7788	2.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.531	C1	C2	H4	106.342
C1	C2	C5	108.589	C1	C8	S9	107.338
C1	C8	H10	109.826	C1	C8	H12	108.413
C2	C1	C8	112.521	C2	C1	O11	124.730
C2	C5	H6	111.624	C2	C5	H7	113.119
C2	C5	S9	105.670	H3	C2	H4	107.786
H3	C2	C5	114.048	H4	C2	C5	110.266
C5	S9	C8	91.745	H6	C5	H7	108.640
H6	C5	S9	109.760	H7	C5	S9	107.905
C8	C1	O11	122.749	S9	C8	H10	111.067
S9	C8	H12	111.789	H10	C8	H12	108.365

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.145
2	C	0.372
3	H	-0.135
4	H	-0.074
5	C	0.248
6	H	-0.172
7	H	-0.125
8	C	-0.019
9	S	0.408
10	H	-0.026
11	O	-0.624
12	H	0.001

	x	y	z	Total
	1.368	1.368	0.457	1.988
CHELPG
AIM
ESP

	x	y	z
x	11.666	0.033	-0.106
y	0.033	10.676	-0.021
z	-0.106	-0.021	8.050

<r²>	185.362
(<r²>)^1/2	13.615

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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