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	hartrees
Energy at 0K	-629.389736
Energy at 298.15K	-629.397373
Nuclear repulsion energy	292.603137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3016	9.28
2	A	3167	3007	6.63
3	A	3151	2991	16.05
4	A	3108	2951	17.94
5	A	3099	2942	21.64
6	A	3080	2924	5.78
7	A	1867	1772	360.40
8	A	1526	1448	0.40
9	A	1510	1433	6.72
10	A	1483	1408	8.07
11	A	1380	1310	0.51
12	A	1331	1264	7.08
13	A	1325	1258	5.24
14	A	1264	1200	2.65
15	A	1207	1146	1.25
16	A	1131	1074	12.36
17	A	1092	1037	63.30
18	A	1050	997	38.77
19	A	1045	992	8.35
20	A	941	893	8.16
21	A	882	837	9.06
22	A	850	807	12.29
23	A	715	679	2.14
24	A	640	608	38.91
25	A	604	573	10.15
26	A	481	457	0.68
27	A	475	451	2.09
28	A	406	385	3.10
29	A	231	219	1.45
30	A	131	124	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.121	1.412	0.193
H2	-0.586	2.249	-0.330
H3	-0.116	1.652	1.263
C4	1.271	1.061	-0.296
H5	2.029	1.762	0.063
H6	1.292	1.078	-1.389
C7	1.566	-0.356	0.191
H8	1.840	-0.367	1.248
H9	2.365	-0.833	-0.377
C10	-0.996	0.183	0.020
O11	-2.194	0.166	-0.054
S12	0.025	-1.292	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0908	1.0968	1.5168	2.1817	2.1475	2.4439	2.8506	3.3980	1.5191	2.4309	2.7184
H2	1.0908		1.7651	2.2045	2.6883	2.4531	3.4187	3.9014	4.2670	2.1353	2.6454	3.6047
H3	1.0968	1.7651		2.1690	2.4597	3.0573	2.8305	2.8114	3.8757	2.1167	2.8744	3.2242
C4	1.5168	2.2045	2.1690		1.0925	1.0935	1.5275	2.1795	2.1889	2.4524	3.5868	2.6749
H5	2.1817	2.6883	2.4597	1.0925		1.7664	2.1717	2.4440	2.6532	3.4127	4.5153	3.6539
H6	2.1475	2.4531	3.0573	1.0935	1.7664		2.1515	3.0573	2.4143	2.8327	3.8422	3.0057
C7	2.4439	3.4187	2.8305	1.5275	2.1717	2.1515		1.0926	1.0901	2.6241	3.8038	1.8179
H8	2.8506	3.9014	2.8114	2.1795	2.4440	3.0573	1.0926		1.7704	3.1398	4.2726	2.4120
H9	3.3980	4.2670	3.8757	2.1889	2.6532	2.4143	1.0901	1.7704		3.5342	4.6783	2.4078
C10	1.5191	2.1353	2.1167	2.4524	3.4127	2.8327	2.6241	3.1398	3.5342		1.1997	1.7954
O11	2.4309	2.6454	2.8744	3.5868	4.5153	3.8422	3.8038	4.2726	4.6783	1.1997		2.6554
S12	2.7184	3.6047	3.2242	2.6749	3.6539	3.0057	1.8179	2.4120	2.4078	1.7954	2.6554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.455	C1	C4	H6	109.645
C1	C4	C7	106.795	C1	C10	O11	126.394
C1	C10	S12	109.927	H2	C1	H3	107.587
H2	C1	C4	114.443	H2	C1	C10	108.694
H3	C1	C4	111.158	H3	C1	C10	106.922
C4	C1	C10	107.764	C4	C7	H8	111.492
C4	C7	H9	112.415	C4	C7	S12	105.852
H5	C4	H6	107.811	H5	C4	C7	110.880
H6	C4	C7	109.226	C7	S12	C10	93.144
H8	C7	H9	108.407	H8	C7	S12	109.393
H9	C7	S12	109.218	O11	C10	S12	123.676

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

using model chemistry: B1B95/6-31G*

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	-0.372
2	H	0.210
3	H	0.205
4	C	-0.341
5	H	0.183
6	H	0.193
7	C	-0.490
8	H	0.205
9	H	0.210
10	C	0.263
11	O	-0.425
12	S	0.159

	x	y	z	Total
	3.689	1.815	0.395	4.130
CHELPG
AIM
ESP

	x	y	z
x	9.973	-0.422	0.140
y	-0.422	9.269	0.149
z	0.140	0.149	6.262

<r²>	176.999
(<r²>)^1/2	13.304

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

using model chemistry: B1B95/6-31G*

States and conformations

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