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	hartrees
Energy at 0K	-629.093541
Energy at 298.15K	-629.100793
Nuclear repulsion energy	287.728263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3037	4.94
2	A	3048	3027	0.76
3	A	3034	3013	8.62
4	A	2986	2965	26.01
5	A	2970	2949	5.18
6	A	2968	2948	13.60
7	A	1752	1740	207.89
8	A	1438	1428	2.33
9	A	1386	1376	3.59
10	A	1383	1374	15.60
11	A	1249	1241	10.10
12	A	1241	1232	11.92
13	A	1180	1172	4.82
14	A	1164	1156	22.93
15	A	1119	1111	2.87
16	A	1094	1087	54.51
17	A	1050	1043	3.01
18	A	977	970	10.65
19	A	936	930	0.37
20	A	838	832	6.82
21	A	799	793	2.13
22	A	760	755	0.30
23	A	703	698	6.55
24	A	656	651	0.65
25	A	541	537	4.66
26	A	474	471	3.89
27	A	431	428	4.55
28	A	413	410	2.88
29	A	182	181	2.13
30	A	65	65	10.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-0.083	-0.011
C2	-0.512	1.280	-0.193
H3	-1.112	2.051	0.308
H4	-0.534	1.492	-1.275
C5	0.928	1.193	0.296
H6	0.996	1.333	1.384
H7	1.599	1.910	-0.190
C8	-0.146	-1.206	0.170
S9	1.505	-0.502	-0.151
H10	-0.363	-2.027	-0.524
O11	-2.374	-0.280	-0.007
H12	-0.234	-1.596	1.196

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5273	2.1584	2.1196	2.4803	2.9449	3.4213	1.5354	2.7177	2.1692	1.2129	2.1536
C2	1.5273		1.0982	1.1028	1.5229	2.1826	2.2022	2.5388	2.6908	3.3267	2.4359	3.2063
H3	2.1584	1.0982		1.7753	2.2129	2.4732	2.7595	3.4001	3.6840	4.2288	2.6688	3.8552
H4	2.1196	1.1028	1.7753		2.1670	3.0722	2.4290	3.0856	3.0655	3.6028	2.8517	3.9673
C5	2.4803	1.5229	2.2129	2.1670		1.0991	1.0955	2.6313	1.8447	3.5647	3.6277	3.1526
H6	2.9449	2.1826	2.4732	3.0722	1.0991		1.7815	3.0373	2.4453	4.0961	3.9862	3.1825
H7	3.4213	2.2022	2.7595	2.4290	1.0955	1.7815		3.5889	2.4132	4.4110	4.5394	4.1918
C8	1.5354	2.5388	3.4001	3.0856	2.6313	3.0373	3.5889		1.8231	1.0966	2.4194	1.1017
S9	2.7177	2.6908	3.6840	3.0655	1.8447	2.4453	2.4132	1.8231		2.4404	3.8875	2.4566
H10	2.1692	3.3267	4.2288	3.6028	3.5647	4.0961	4.4110	1.0966	2.4404		2.7137	1.7782
O11	1.2129	2.4359	2.6688	2.8517	3.6277	3.9862	4.5394	2.4194	3.8875	2.7137		2.7861
H12	2.1536	3.2063	3.8552	3.9673	3.1526	3.1825	4.1918	1.1017	2.4566	1.7782	2.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.505	C1	C2	H4	106.272
C1	C2	C5	108.811	C1	C8	S9	107.729
C1	C8	H10	109.883	C1	C8	H12	108.382
C2	C1	C8	111.978	C2	C1	O11	125.091
C2	C5	H6	111.678	C2	C5	H7	113.501
C2	C5	S9	105.678	H3	C2	H4	107.525
H3	C2	C5	114.211	H4	C2	C5	110.218
C5	S9	C8	91.679	H6	C5	H7	108.540
H6	C5	S9	109.723	H7	C5	S9	107.577
C8	C1	O11	122.931	S9	C8	H10	110.947
S9	C8	H12	111.887	H10	C8	H12	107.978

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

using model chemistry: PBEPBE/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	0.148
2	C	-0.166
3	H	0.107
4	H	0.116
5	C	-0.173
6	H	0.106
7	H	0.107
8	C	-0.147
9	S	-0.105
10	H	0.117
11	O	-0.222
12	H	0.112

	x	y	z	Total
	1.112	1.267	0.384	1.728
CHELPG
AIM
ESP

	x	y	z
x	11.307	0.057	-0.191
y	0.057	10.527	0.028
z	-0.191	0.028	7.309

<r²>	186.687
(<r²>)^1/2	13.663

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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