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	hartrees
Energy at 0K	-629.474466
Energy at 298.15K	-629.481886
Nuclear repulsion energy	288.272657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3030	13.02
2	A	3024	3015	11.55
3	A	3006	2997	24.59
4	A	2982	2973	17.20
5	A	2971	2962	26.94
6	A	2949	2940	8.01
7	A	1723	1718	356.67
8	A	1464	1459	0.61
9	A	1453	1449	4.37
10	A	1427	1423	5.53
11	A	1322	1318	0.47
12	A	1278	1274	6.03
13	A	1260	1256	6.01
14	A	1214	1211	1.38
15	A	1146	1142	2.39
16	A	1086	1082	2.56
17	A	1013	1010	18.15
18	A	998	995	0.38
19	A	978	975	70.95
20	A	878	875	10.79
21	A	844	842	3.89
22	A	806	803	23.27
23	A	647	645	2.31
24	A	587	585	16.27
25	A	568	566	32.37
26	A	468	466	2.30
27	A	456	454	1.20
28	A	375	374	5.06
29	A	216	215	1.06
30	A	128	127	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.134	1.430	0.181
H2	-0.592	2.258	-0.369
H3	-0.155	1.696	1.250
C4	1.289	1.088	-0.279
H5	2.031	1.790	0.122
H6	1.344	1.136	-1.374
C7	1.600	-0.352	0.184
H8	1.884	-0.390	1.241
H9	2.390	-0.823	-0.408
C10	-1.021	0.185	0.019
O11	-2.228	0.164	-0.050
S12	0.032	-1.318	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0952	1.1011	1.5345	2.1952	2.1657	2.4868	2.9163	3.4342	1.5370	2.4576	2.7621
H2	1.0952		1.7689	2.2174	2.7092	2.4528	3.4536	3.9668	4.2882	2.1521	2.6764	3.6450
H3	1.1011	1.7689		2.1890	2.4607	3.0729	2.9004	2.9162	3.9457	2.1328	2.8870	3.2849
C4	1.5345	2.2174	2.1890		1.0970	1.0973	1.5445	2.2021	2.2090	2.4983	3.6436	2.7247
H5	2.1952	2.7092	2.4607	1.0970		1.7712	2.1858	2.4544	2.6898	3.4494	4.5615	3.6984
H6	2.1657	2.4528	3.0729	1.0973	1.7712		2.1698	3.0758	2.4219	2.9048	3.9314	3.0847
C7	2.4868	3.4536	2.9004	1.5445	2.1858	2.1698		1.0958	1.0933	2.6811	3.8699	1.8552
H8	2.9163	3.9668	2.9162	2.2021	2.4544	3.0758	1.0958		1.7790	3.2036	4.3449	2.4368
H9	3.4342	4.2882	3.9457	2.2090	2.6898	2.4219	1.0933	1.7790		3.5828	4.7360	2.4369
C10	1.5370	2.1521	2.1328	2.4983	3.4494	2.9048	2.6811	3.2036	3.5828		1.2088	1.8368
O11	2.4576	2.6764	2.8870	3.6436	4.5615	3.9314	3.8699	4.3449	4.7360	1.2088		2.7029
S12	2.7621	3.6450	3.2849	2.7247	3.6984	3.0847	1.8552	2.4368	2.4369	1.8368	2.7029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.993	C1	C4	H6	109.636
C1	C4	C7	107.735	C1	C10	O11	126.615
C1	C10	S12	109.583	H2	C1	H3	107.298
H2	C1	C4	113.918	H2	C1	C10	108.527
H3	C1	C4	111.250	H3	C1	C10	106.722
C4	C1	C10	108.851	C4	C7	H8	111.907
C4	C7	H9	112.613	C4	C7	S12	106.175
H5	C4	H6	107.649	H5	C4	C7	110.535
H6	C4	C7	109.270	C7	S12	C10	93.134
H8	C7	H9	108.716	H8	C7	S12	108.584
H9	C7	S12	108.708	O11	C10	S12	123.800

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

using model chemistry: BLYP/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	-0.152
2	H	0.104
3	H	0.103
4	C	-0.163
5	H	0.092
6	H	0.095
7	C	-0.162
8	H	0.103
9	H	0.105
10	C	0.148
11	O	-0.228
12	S	-0.045

	x	y	z	Total
	3.589	1.665	0.330	3.970
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>	182.600
(<r²>)^1/2	13.513

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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