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	hartrees
Energy at 0K	-629.015743
Energy at 298.15K	-629.023191
Nuclear repulsion energy	289.915707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3034	8.44
2	A	3057	3025	6.70
3	A	3041	3010	13.44
4	A	2998	2967	16.32
5	A	2991	2960	21.10
6	A	2972	2942	5.87
7	A	1780	1762	311.17
8	A	1441	1426	0.24
9	A	1429	1414	4.77
10	A	1403	1388	5.73
11	A	1309	1296	0.73
12	A	1262	1249	6.53
13	A	1249	1236	5.30
14	A	1205	1192	2.06
15	A	1139	1128	1.63
16	A	1073	1062	7.37
17	A	1035	1025	26.49
18	A	997	987	44.68
19	A	989	978	23.96
20	A	903	894	8.13
21	A	838	829	6.99
22	A	809	800	15.85
23	A	682	675	1.79
24	A	606	600	32.36
25	A	577	571	13.60
26	A	465	460	1.49
27	A	459	454	1.17
28	A	382	378	3.36
29	A	218	216	1.13
30	A	130	128	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	1.421	0.190
H2	-0.596	2.264	-0.342
H3	-0.135	1.670	1.268
C4	1.280	1.078	-0.289
H5	2.035	1.783	0.093
H6	1.316	1.111	-1.391
C7	1.585	-0.354	0.185
H8	1.867	-0.382	1.250
H9	2.384	-0.832	-0.400
C10	-1.014	0.183	0.019
O11	-2.219	0.157	-0.055
S12	0.035	-1.302	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1003	1.1065	1.5275	2.1966	2.1638	2.4680	2.8911	3.4265	1.5322	2.4553	2.7385
H2	1.1003		1.7771	2.2201	2.7099	2.4661	3.4478	3.9494	4.2972	2.1535	2.6753	3.6339
H3	1.1065	1.7771		2.1860	2.4707	3.0801	2.8688	2.8666	3.9227	2.1320	2.8955	3.2526
C4	1.5275	2.2201	2.1860		1.1020	1.1029	1.5388	2.2004	2.2084	2.4820	3.6261	2.6974
H5	2.1966	2.7099	2.4707	1.1020		1.7809	2.1865	2.4601	2.6840	3.4450	4.5574	3.6798
H6	2.1638	2.4661	3.0801	1.1029	1.7809		2.1687	3.0831	2.4289	2.8773	3.8977	3.0473
C7	2.4680	3.4478	2.8688	1.5388	2.1865	2.1687		1.1022	1.0994	2.6591	3.8459	1.8309
H8	2.8911	3.9494	2.8666	2.2004	2.4601	3.0831	1.1022		1.7865	3.1835	4.3234	2.4234
H9	3.4265	4.2972	3.9227	2.2084	2.6840	2.4289	1.0994	1.7865		3.5711	4.7211	2.4224
C10	1.5322	2.1535	2.1320	2.4820	3.4450	2.8773	2.6591	3.1835	3.5711		1.2077	1.8191
O11	2.4553	2.6753	2.8955	3.6261	4.5574	3.8977	3.8459	4.3234	4.7211	1.2077		2.6855
S12	2.7385	3.6339	3.2526	2.6974	3.6798	3.0473	1.8309	2.4234	2.4224	1.8191	2.6855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.295	C1	C4	H6	109.641
C1	C4	C7	107.193	C1	C10	O11	126.897
C1	C10	S12	109.302	H2	C1	H3	107.275
H2	C1	C4	114.332	H2	C1	C10	108.666
H3	C1	C4	111.172	H3	C1	C10	106.684
C4	C1	C10	108.421	C4	C7	H8	111.785
C4	C7	H9	112.608	C4	C7	S12	106.026
H5	C4	H6	107.747	H5	C4	C7	110.694
H6	C4	C7	109.245	C7	S12	C10	93.524
H8	C7	H9	108.485	H8	C7	S12	108.882
H9	C7	S12	108.949	O11	C10	S12	123.798

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.319
2	H	0.150
3	H	0.151
4	C	-0.239
5	H	0.127
6	H	0.139
7	C	-0.247
8	H	0.148
9	H	0.150
10	C	0.327
11	O	-0.276
12	S	-0.110

	x	y	z	Total
	3.449	1.797	0.357	3.905
CHELPG
AIM
ESP

	x	y	z
x	10.715	-0.463	0.107
y	-0.463	10.216	0.145
z	0.107	0.145	6.894

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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