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	hartrees
Energy at 0K	-629.469251
Energy at 298.15K	-629.476831
Nuclear repulsion energy	290.040391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3017	11.56
2	A	3126	3003	8.97
3	A	3109	2987	18.73
4	A	3075	2954	18.80
5	A	3063	2943	23.83
6	A	3044	2924	7.36
7	A	1833	1761	353.85
8	A	1514	1454	0.11
9	A	1499	1441	4.78
10	A	1472	1414	6.00
11	A	1367	1314	0.87
12	A	1320	1269	5.05
13	A	1311	1259	8.29
14	A	1252	1203	2.10
15	A	1191	1145	1.60
16	A	1120	1076	6.13
17	A	1064	1022	54.95
18	A	1035	994	2.13
19	A	1027	987	51.16
20	A	917	881	9.40
21	A	873	839	6.67
22	A	839	806	16.50
23	A	687	660	2.68
24	A	617	593	32.85
25	A	596	573	17.59
26	A	480	462	1.51
27	A	474	456	1.80
28	A	396	380	3.43
29	A	227	218	1.46
30	A	129	124	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.128	1.424	0.187
H2	-0.588	2.256	-0.352
H3	-0.138	1.678	1.256
C4	1.284	1.077	-0.284
H5	2.033	1.775	0.102
H6	1.326	1.116	-1.378
C7	1.586	-0.357	0.184
H8	1.870	-0.385	1.239
H9	2.377	-0.829	-0.402
C10	-1.010	0.186	0.019
O11	-2.211	0.168	-0.053
S12	0.026	-1.308	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0928	1.0986	1.5281	2.1902	2.1582	2.4718	2.8939	3.4202	1.5301	2.4447	2.7465
H2	1.0928		1.7670	2.2131	2.7026	2.4523	3.4409	3.9438	4.2790	2.1452	2.6614	3.6300
H3	1.0986	1.7670		2.1811	2.4607	3.0657	2.8750	2.8800	3.9194	2.1256	2.8793	3.2604
C4	1.5281	2.2131	2.1811		1.0945	1.0953	1.5383	2.1920	2.2001	2.4791	3.6184	2.7073
H5	2.1902	2.7026	2.4607	1.0945		1.7677	2.1803	2.4474	2.6745	3.4337	4.5405	3.6818
H6	2.1582	2.4523	3.0657	1.0953	1.7677		2.1626	3.0665	2.4168	2.8759	3.8940	3.0582
C7	2.4718	3.4409	2.8750	1.5383	2.1803	2.1626		1.0940	1.0916	2.6568	3.8404	1.8408
H8	2.8939	3.9438	2.8800	2.1920	2.4474	3.0665	1.0940		1.7741	3.1799	4.3170	2.4280
H9	3.4202	4.2790	3.9194	2.2001	2.6745	2.4168	1.0916	1.7741		3.5606	4.7085	2.4267
C10	1.5301	2.1452	2.1256	2.4791	3.4337	2.8759	2.6568	3.1799	3.5606		1.2037	1.8188
O11	2.4447	2.6614	2.8793	3.6184	4.5405	3.8940	3.8404	4.3170	4.7085	1.2037		2.6805
S12	2.7465	3.6300	3.2604	2.7073	3.6818	3.0582	1.8408	2.4280	2.4267	1.8188	2.6805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.202	C1	C4	H6	109.600
C1	C4	C7	107.425	C1	C10	O11	126.417
C1	C10	S12	109.898	H2	C1	H3	107.471
H2	C1	C4	114.184	H2	C1	C10	108.595
H3	C1	C4	111.217	H3	C1	C10	106.776
C4	C1	C10	108.320	C4	C7	H8	111.643
C4	C7	H9	112.446	C4	C7	S12	106.143
H5	C4	H6	107.659	H5	C4	C7	110.683
H6	C4	C7	109.247	C7	S12	C10	93.100
H8	C7	H9	108.529	H8	C7	S12	108.977
H9	C7	S12	109.010	O11	C10	S12	123.681

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

using model chemistry: B3LYP/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	-0.234
2	H	0.143
3	H	0.143
4	C	-0.209
5	H	0.116
6	H	0.130
7	C	-0.349
8	H	0.145
9	H	0.145
10	C	0.268
11	O	-0.420
12	S	0.123

	x	y	z	Total
	3.638	1.856	0.381	4.101
CHELPG
AIM
ESP

	x	y	z
x	10.178	-0.436	0.139
y	-0.436	9.482	0.153
z	0.139	0.153	6.325

<r²>	180.070
(<r²>)^1/2	13.419

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

using model chemistry: B3LYP/6-31G**

States and conformations

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