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	hartrees
Energy at 0K	-619.823664
Energy at 298.15K	-619.830994
Nuclear repulsion energy	288.020286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3444	3084	0.05
2	A	3430	3072	0.89
3	A	3421	3064	0.45
4	A	3332	2984	0.30
5	A	3315	2969	3.02
6	A	3308	2962	1.40
7	A	1867	1672	99.92
8	A	1627	1457	0.34
9	A	1615	1446	4.10
10	A	1595	1429	5.73
11	A	1443	1293	0.06
12	A	1394	1248	2.16
13	A	1385	1240	6.90
14	A	1323	1184	2.33
15	A	1258	1126	1.92
16	A	1177	1054	1.35
17	A	1141	1021	12.72
18	A	1090	976	50.18
19	A	1085	972	16.55
20	A	1003	898	10.41
21	A	919	823	6.14
22	A	894	801	9.26
23	A	804	720	3.89
24	A	683	612	11.24
25	A	596	534	4.05
26	A	505	452	0.41
27	A	476	426	0.30
28	A	415	371	2.46
29	A	214	191	0.64
30	A	127	114	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.097	1.440	0.190
H2	-0.529	2.284	-0.373
H3	-0.084	1.714	1.261
C4	1.311	1.065	-0.288
H5	2.078	1.748	0.116
H6	1.354	1.110	-1.389
C7	1.568	-0.383	0.182
H8	1.868	-0.391	1.246
H9	2.375	-0.858	-0.402
C10	-1.008	0.178	0.021
O11	-2.253	0.192	-0.054
S12	0.020	-1.309	-0.041

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1029	1.1061	1.5334	2.1981	2.1696	2.4688	2.8853	3.4264	1.5652	2.5028	2.7604
H2	1.1029		1.7872	2.2085	2.7059	2.4400	3.4376	3.9392	4.2784	2.1954	2.7298	3.6495
H3	1.1061	1.7872		2.1835	2.4472	3.0754	2.8801	2.8708	3.9282	2.1797	2.9580	3.2929
C4	1.5334	2.2085	2.1835		1.1033	1.1034	1.5438	2.1862	2.2009	2.5023	3.6771	2.7137
H5	2.1981	2.7059	2.4472	1.1033		1.7880	2.1919	2.4273	2.6734	3.4639	4.6053	3.6883
H6	2.1696	2.4400	3.0754	1.1034	1.7880		2.1778	3.0754	2.4275	2.9047	3.9543	3.0742
C7	2.4688	3.4376	2.8801	1.5438	2.1919	2.1778		1.1055	1.1031	2.6417	3.8714	1.8176
H8	2.8853	3.9392	2.8708	2.1862	2.4273	3.0754	1.1055		1.7857	3.1775	4.3602	2.4316
H9	3.4264	4.2784	3.9282	2.2009	2.6734	2.4275	1.1031	1.7857		3.5636	4.7584	2.4250
C10	1.5652	2.1954	2.1797	2.5023	3.4639	2.9047	2.6417	3.1775	3.5636		1.2471	1.8088
O11	2.5028	2.7298	2.9580	3.6771	4.6053	3.9543	3.8714	4.3602	4.7584	1.2471		2.7237
S12	2.7604	3.6495	3.2929	2.7137	3.6883	3.0742	1.8176	2.4316	2.4250	1.8088	2.7237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.926	C1	C4	H6	109.661
C1	C4	C7	106.698	C1	C10	O11	125.355
C1	C10	S12	109.587	H2	C1	H3	108.003
H2	C1	C4	112.789	H2	C1	C10	109.515
H3	C1	C4	110.590	H3	C1	C10	108.134
C4	C1	C10	107.715	C4	C7	H8	110.116
C4	C7	H9	111.418	C4	C7	S12	107.389
H5	C4	H6	108.249	H5	C4	C7	110.700
H6	C4	C7	109.589	C7	S12	C10	93.518
H8	C7	H9	107.908	H8	C7	S12	110.193
H9	C7	S12	109.826	O11	C10	S12	125.058

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

using model chemistry: LSDA/STO-3G

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	-0.196
2	H	0.107
3	H	0.104
4	C	-0.177
5	H	0.101
6	H	0.099
7	C	-0.254
8	H	0.099
9	H	0.104
10	C	0.020
11	O	-0.175
12	S	0.166

	x	y	z	Total
	2.574	0.787	0.223	2.700
CHELPG
AIM
ESP

	x	y	z
x	6.219	-0.548	0.170
y	-0.548	4.854	0.150
z	0.170	0.150	2.759

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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