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	hartrees
Energy at 0K	-629.335911
Energy at 298.15K	-629.343528
Nuclear repulsion energy	291.263101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3022	9.61
2	A	3143	3013	6.31
3	A	3126	2996	15.15
4	A	3084	2956	18.74
5	A	3074	2947	22.46
6	A	3057	2930	6.95
7	A	1847	1770	356.06
8	A	1506	1444	0.41
9	A	1491	1429	6.46
10	A	1463	1402	7.67
11	A	1364	1308	0.43
12	A	1317	1262	6.97
13	A	1309	1255	4.96
14	A	1251	1199	2.35
15	A	1194	1145	1.23
16	A	1120	1074	8.82
17	A	1076	1032	60.95
18	A	1038	994	43.64
19	A	1034	991	8.10
20	A	929	890	8.92
21	A	874	838	8.51
22	A	842	807	13.89
23	A	705	676	2.18
24	A	630	604	37.02
25	A	601	576	11.86
26	A	482	462	0.93
27	A	477	457	1.99
28	A	401	384	3.25
29	A	228	218	1.50
30	A	131	125	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	1.419	0.187
H2	-0.587	2.251	-0.350
H3	-0.135	1.670	1.256
C4	1.279	1.070	-0.286
H5	2.032	1.768	0.094
H6	1.318	1.103	-1.380
C7	1.576	-0.358	0.186
H8	1.857	-0.383	1.244
H9	2.371	-0.832	-0.394
C10	-1.004	0.184	0.018
O11	-2.204	0.165	-0.052
S12	0.026	-1.299	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0928	1.0987	1.5225	2.1870	2.1534	2.4598	2.8800	3.4103	1.5245	2.4391	2.7315
H2	1.0928		1.7670	2.2095	2.6996	2.4506	3.4311	3.9311	4.2720	2.1405	2.6558	3.6156
H3	1.0987	1.7670		2.1769	2.4604	3.0632	2.8612	2.8612	3.9066	2.1203	2.8736	3.2451
C4	1.5225	2.2095	2.1769		1.0945	1.0955	1.5331	2.1875	2.1951	2.4677	3.6067	2.6909
H5	2.1870	2.6996	2.4604	1.0945		1.7682	2.1765	2.4450	2.6668	3.4246	4.5313	3.6670
H6	2.1534	2.4506	3.0632	1.0955	1.7682		2.1579	3.0636	2.4135	2.8619	3.8792	3.0376
C7	2.4598	3.4311	2.8612	1.5331	2.1765	2.1579		1.0946	1.0921	2.6411	3.8236	1.8271
H8	2.8800	3.9311	2.8612	2.1875	2.4450	3.0636	1.0946		1.7740	3.1636	4.2985	2.4180
H9	3.4103	4.2720	3.9066	2.1951	2.6668	2.4135	1.0921	1.7740		3.5478	4.6947	2.4159
C10	1.5245	2.1405	2.1203	2.4677	3.4246	2.8619	2.6411	3.1636	3.5478		1.2028	1.8067
O11	2.4391	2.6558	2.8736	3.6067	4.5313	3.8792	3.8236	4.2985	4.6947	1.2028		2.6685
S12	2.7315	3.6156	3.2451	2.6909	3.6670	3.0376	1.8271	2.4180	2.4159	1.8067	2.6685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.345	C1	C4	H6	109.599
C1	C4	C7	107.223	C1	C10	O11	126.440
C1	C10	S12	109.880	H2	C1	H3	107.468
H2	C1	C4	114.300	H2	C1	C10	108.613
H3	C1	C4	111.272	H3	C1	C10	106.732
C4	C1	C10	108.170	C4	C7	H8	111.618
C4	C7	H9	112.387	C4	C7	S12	106.086
H5	C4	H6	107.678	H5	C4	C7	110.745
H6	C4	C7	109.224	C7	S12	C10	93.240
H8	C7	H9	108.444	H8	C7	S12	109.126
H9	C7	S12	109.101	O11	C10	S12	123.677

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

using model chemistry: B3PW91/6-31G**

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	-0.296
2	H	0.174
3	H	0.172
4	C	-0.272
5	H	0.147
6	H	0.159
7	C	-0.418
8	H	0.173
9	H	0.175
10	C	0.257
11	O	-0.423
12	S	0.152

	x	y	z	Total
	3.689	1.867	0.388	4.152
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>	178.553
(<r²>)^1/2	13.362

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

using model chemistry: B3PW91/6-31G**

States and conformations

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