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	hartrees
Energy at 0K	-619.794734
Energy at 298.15K	-619.801846
Nuclear repulsion energy	285.327275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3067	0.55
2	A	3419	3062	1.68
3	A	3390	3035	1.47
4	A	3313	2966	5.46
5	A	3300	2955	3.08
6	A	3264	2923	4.12
7	A	1857	1663	40.24
8	A	1624	1454	1.40
9	A	1592	1425	5.09
10	A	1582	1417	8.36
11	A	1391	1246	4.97
12	A	1375	1231	3.78
13	A	1305	1169	7.52
14	A	1280	1146	1.82
15	A	1221	1093	2.04
16	A	1178	1055	2.06
17	A	1160	1039	65.50
18	A	1080	967	13.60
19	A	1035	927	1.11
20	A	925	828	8.95
21	A	905	810	0.83
22	A	874	783	0.92
23	A	801	717	0.59
24	A	760	681	2.11
25	A	566	507	1.12
26	A	502	450	0.70
27	A	440	394	2.90
28	A	427	383	1.69
29	A	184	165	1.76
30	A	59	53	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.196	-0.086	-0.007
C2	-0.505	1.307	-0.175
H3	-1.066	2.076	0.384
H4	-0.540	1.574	-1.247
C5	0.950	1.167	0.297
H6	1.005	1.317	1.391
H7	1.609	1.912	-0.180
C8	-0.115	-1.202	0.206
S9	1.507	-0.503	-0.173
H10	-0.337	-2.068	-0.442
O11	-2.426	-0.291	-0.040
H12	-0.195	-1.552	1.256

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5648	2.2015	2.1736	2.5036	2.9616	3.4478	1.5679	2.7401	2.2030	1.2473	2.1782
C2	1.5648		1.1036	1.1059	1.5354	2.1752	2.1980	2.5676	2.7065	3.3901	2.5030	3.2120
H3	2.2015	1.1036		1.7859	2.2131	2.4251	2.7384	3.4178	3.6857	4.2880	2.7628	3.8316
H4	2.1736	1.1059	1.7859		2.1839	3.0685	2.4228	3.1618	3.1080	3.7354	2.9144	4.0194
C5	2.5036	1.5354	2.2131	2.1839		1.1062	1.1025	2.5987	1.8223	3.5593	3.6927	3.1022
H6	2.9616	2.1752	2.4251	3.0685	1.1062		1.7850	3.0009	2.4521	4.0773	4.0506	3.1132
H7	3.4478	2.1980	2.7384	2.4228	1.1025	1.7850		3.5794	2.4168	4.4376	4.5989	4.1607
C8	1.5679	2.5676	3.4178	3.1618	2.5987	3.0009	3.5794		1.8063	1.1044	2.4960	1.1097
S9	2.7401	2.7065	3.6857	3.1080	1.8223	2.4521	2.4168	1.8063		2.4338	3.9410	2.4575
H10	2.2030	3.3901	4.2880	3.7354	3.5593	4.0773	4.4376	1.1044	2.4338		2.7714	1.7803
O11	1.2473	2.5030	2.7628	2.9144	3.6927	4.0506	4.5989	2.4960	3.9410	2.7714		2.8710
H12	2.1782	3.2120	3.8316	4.0194	3.1022	3.1132	4.1607	1.1097	2.4575	1.7803	2.8710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.977	C1	C2	H4	107.713
C1	C2	C5	107.716	C1	C8	S9	108.392
C1	C8	H10	109.836	C1	C8	H12	107.641
C2	C1	C8	110.094	C2	C1	O11	125.395
C2	C5	H6	109.796	C2	C5	H7	111.814
C2	C5	S9	107.120	H3	C2	H4	107.854
H3	C2	C5	112.971	H4	C2	C5	110.491
C5	S9	C8	91.482	H6	C5	H7	107.833
H6	C5	S9	111.359	H7	C5	S9	108.951
C8	C1	O11	124.511	S9	C8	H10	111.179
S9	C8	H12	112.676	H10	C8	H12	107.041

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

using model chemistry: LSDA/STO-3G

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	0.134
2	C	-0.201
3	H	0.107
4	H	0.109
5	C	-0.254
6	H	0.095
7	H	0.103
8	C	-0.282
9	S	0.134
10	H	0.110
11	O	-0.159
12	H	0.104

	x	y	z	Total
	0.759	0.738	0.293	1.098
CHELPG
AIM
ESP

	x	y	z
x	5.376	0.401	-0.200
y	0.401	4.982	0.033
z	-0.200	0.033	2.840

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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