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	hartrees
Energy at 0K	-629.443098
Energy at 298.15K	-629.450591
HF Energy	-629.443098
Nuclear repulsion energy	290.532627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3024	12.82
2	A	3061	3014	10.98
3	A	3041	2995	24.06
4	A	3006	2960	21.14
5	A	2997	2951	28.97
6	A	2978	2933	8.26
7	A	1738	1712	396.07
8	A	1467	1445	0.63
9	A	1456	1434	5.16
10	A	1429	1408	6.35
11	A	1330	1310	0.37
12	A	1286	1266	5.66
13	A	1271	1252	4.99
14	A	1226	1207	1.55
15	A	1157	1139	2.08
16	A	1094	1078	3.43
17	A	1032	1016	27.53
18	A	1008	992	1.79
19	A	996	980	64.38
20	A	895	881	8.89
21	A	851	838	5.11
22	A	816	804	20.47
23	A	665	655	2.15
24	A	601	591	26.34
25	A	580	571	23.46
26	A	470	463	1.92
27	A	465	458	1.28
28	A	385	379	4.80
29	A	219	215	1.00
30	A	126	124	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.124	1.419	0.185
H2	-0.582	2.254	-0.351
H3	-0.133	1.668	1.256
C4	1.284	1.072	-0.286
H5	2.032	1.771	0.100
H6	1.323	1.107	-1.380
C7	1.583	-0.357	0.187
H8	1.857	-0.384	1.246
H9	2.375	-0.835	-0.393
C10	-1.010	0.184	0.019
O11	-2.213	0.168	-0.051
S12	0.027	-1.302	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0924	1.0986	1.5249	2.1865	2.1551	2.4640	2.8807	3.4150	1.5284	2.4460	2.7355
H2	1.0924		1.7677	2.2092	2.6962	2.4508	3.4341	3.9307	4.2760	2.1449	2.6644	3.6208
H3	1.0986	1.7677		2.1768	2.4562	3.0631	2.8617	2.8581	3.9080	2.1210	2.8781	3.2460
C4	1.5249	2.2092	2.1768		1.0944	1.0950	1.5349	2.1896	2.1998	2.4778	3.6189	2.6977
H5	2.1865	2.6962	2.4562	1.0944		1.7703	2.1765	2.4467	2.6741	3.4314	4.5398	3.6726
H6	2.1551	2.4508	3.0631	1.0950	1.7703		2.1593	3.0656	2.4181	2.8722	3.8922	3.0447
C7	2.4640	3.4341	2.8617	1.5349	2.1765	2.1593		1.0939	1.0913	2.6542	3.8394	1.8358
H8	2.8807	3.9307	2.8581	2.1896	2.4467	3.0656	1.0939		1.7769	3.1689	4.3062	2.4193
H9	3.4150	4.2760	3.9080	2.1998	2.6741	2.4181	1.0913	1.7769		3.5586	4.7082	2.4198
C10	1.5284	2.1449	2.1210	2.4778	3.4314	2.8722	2.6542	3.1689	3.5586		1.2052	1.8135
O11	2.4460	2.6644	2.8781	3.6189	4.5398	3.8922	3.8394	4.3062	4.7082	1.2052		2.6788
S12	2.7355	3.6208	3.2460	2.6977	3.6726	3.0447	1.8358	2.4193	2.4198	1.8135	2.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.147	C1	C4	H6	109.602
C1	C4	C7	107.277	C1	C10	O11	126.564
C1	C10	S12	109.584	H2	C1	H3	107.571
H2	C1	C4	114.132	H2	C1	C10	108.716
H3	C1	C4	111.105	H3	C1	C10	106.535
C4	C1	C10	108.493	C4	C7	H8	111.701
C4	C7	H9	112.690	C4	C7	S12	105.983
H5	C4	H6	107.918	H5	C4	C7	110.627
H6	C4	C7	109.243	C7	S12	C10	93.323
H8	C7	H9	108.804	H8	C7	S12	108.682
H9	C7	S12	108.850	O11	C10	S12	123.849

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

using model chemistry: B97D3/aug-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	-0.106
2	H	0.067
3	H	0.130
4	C	-0.093
5	H	0.101
6	H	0.115
7	C	-0.133
8	H	0.132
9	H	0.100
10	C	0.572
11	O	-0.677
12	S	-0.209

	x	y	z	Total
	3.812	1.661	0.348	4.173
CHELPG
AIM
ESP

	x	y	z
x	12.346	-0.496	0.102
y	-0.496	11.718	0.131
z	0.102	0.131	8.234

<r²>	179.909
(<r²>)^1/2	13.413

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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