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	hartrees
Energy at 0K	-629.444319
Energy at 298.15K	-629.451716
Nuclear repulsion energy	287.481830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3031	15.04
2	A	3025	3013	13.10
3	A	3007	2996	26.63
4	A	2982	2970	18.84
5	A	2969	2957	28.69
6	A	2948	2937	9.26
7	A	1741	1734	358.07
8	A	1463	1457	0.44
9	A	1451	1445	5.40
10	A	1425	1419	5.87
11	A	1321	1316	0.34
12	A	1274	1270	10.04
13	A	1262	1258	5.43
14	A	1212	1208	1.51
15	A	1147	1143	2.86
16	A	1086	1081	3.21
17	A	1014	1010	17.39
18	A	997	993	1.11
19	A	976	973	79.14
20	A	877	874	11.89
21	A	845	841	6.74
22	A	805	802	26.31
23	A	643	641	2.95
24	A	583	581	13.56
25	A	564	562	39.15
26	A	462	460	2.47
27	A	453	451	1.70
28	A	371	369	6.11
29	A	221	220	1.18
30	A	126	125	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.136	1.436	0.187
H2	-0.599	2.270	-0.357
H3	-0.149	1.692	1.260
C4	1.286	1.092	-0.287
H5	2.033	1.800	0.100
H6	1.327	1.128	-1.386
C7	1.604	-0.347	0.187
H8	1.882	-0.374	1.249
H9	2.402	-0.816	-0.400
C10	-1.027	0.189	0.019
O11	-2.232	0.159	-0.052
S12	0.037	-1.324	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0977	1.1037	1.5380	2.2011	2.1694	2.4912	2.9112	3.4429	1.5411	2.4651	2.7750
H2	1.0977		1.7748	2.2242	2.7123	2.4639	3.4637	3.9651	4.3044	2.1569	2.6853	3.6633
H3	1.1037	1.7748		2.1937	2.4731	3.0812	2.8949	2.8965	3.9432	2.1376	2.8998	3.2910
C4	1.5380	2.2242	2.1937		1.0996	1.0999	1.5479	2.2051	2.2126	2.5014	3.6468	2.7308
H5	2.2011	2.7123	2.4731	1.0996		1.7766	2.1915	2.4637	2.6886	3.4586	4.5717	3.7103
H6	2.1694	2.4639	3.0812	1.0999	1.7766		2.1744	3.0834	2.4305	2.8972	3.9217	3.0794
C7	2.4912	3.4637	2.8949	1.5479	2.1915	2.1744		1.0983	1.0958	2.6898	3.8761	1.8609
H8	2.9112	3.9651	2.8965	2.2051	2.4637	3.0834	1.0983		1.7849	3.2077	4.3471	2.4448
H9	3.4429	4.3044	3.9432	2.2126	2.6886	2.4305	1.0958	1.7849		3.5971	4.7476	2.4451
C10	1.5411	2.1569	2.1376	2.5014	3.4586	2.8972	2.6898	3.2077	3.5971		1.2074	1.8508
O11	2.4651	2.6853	2.8998	3.6468	4.5717	3.9217	3.8761	4.3471	4.7476	1.2074		2.7107
S12	2.7750	3.6633	3.2910	2.7308	3.7103	3.0794	1.8609	2.4448	2.4451	1.8508	2.7107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.056	C1	C4	H6	109.526
C1	C4	C7	107.661	C1	C10	O11	127.083
C1	C10	S12	109.454	H2	C1	H3	107.454
H2	C1	C4	114.064	H2	C1	C10	108.482
H3	C1	C4	111.217	H3	C1	C10	106.680
C4	C1	C10	108.660	C4	C7	H8	111.756
C4	C7	H9	112.509	C4	C7	S12	106.105
H5	C4	H6	107.742	H5	C4	C7	110.593
H6	C4	C7	109.236	C7	S12	C10	92.884
H8	C7	H9	108.874	H8	C7	S12	108.661
H9	C7	S12	108.806	O11	C10	S12	123.459

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

using model chemistry: BLYP/6-311G**

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	-0.190
2	H	0.142
3	H	0.141
4	C	-0.226
5	H	0.123
6	H	0.135
7	C	-0.362
8	H	0.152
9	H	0.157
10	C	0.077
11	O	-0.251
12	S	0.100

	x	y	z	Total
	3.472	1.868	0.371	3.960
CHELPG
AIM
ESP

	x	y	z
x	11.164	-0.479	0.151
y	-0.479	10.939	0.188
z	0.151	0.188	6.628

<r²>	183.459
(<r²>)^1/2	13.545

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

using model chemistry: BLYP/6-311G**

States and conformations

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