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	hartrees
Energy at 0K	-627.427862
Energy at 298.15K	-627.435834
Nuclear repulsion energy	293.403497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2974	19.78
2	A	3258	2960	15.58
3	A	3235	2939	40.27
4	A	3211	2917	20.80
5	A	3189	2897	30.27
6	A	3177	2886	11.34
7	A	1995	1813	500.10
8	A	1628	1479	0.10
9	A	1610	1463	5.24
10	A	1582	1437	8.56
11	A	1482	1346	0.57
12	A	1442	1310	1.88
13	A	1430	1300	14.14
14	A	1353	1230	1.97
15	A	1297	1178	1.59
16	A	1213	1102	19.04
17	A	1167	1060	90.45
18	A	1123	1020	9.63
19	A	1095	995	12.42
20	A	974	885	11.85
21	A	939	853	6.61
22	A	905	822	12.01
23	A	749	681	4.83
24	A	678	616	42.88
25	A	652	593	12.95
26	A	523	475	0.61
27	A	510	463	3.76
28	A	444	404	4.09
29	A	250	227	1.69
30	A	130	118	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.119	1.416	0.194
H2	-0.570	2.250	-0.329
H3	-0.118	1.649	1.257
C4	1.280	1.057	-0.291
H5	2.030	1.748	0.079
H6	1.308	1.085	-1.375
C7	1.567	-0.371	0.184
H8	1.847	-0.392	1.230
H9	2.346	-0.849	-0.393
C10	-0.998	0.190	0.020
O11	-2.171	0.177	-0.059
S12	0.009	-1.291	-0.040

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0823	1.0881	1.5245	2.1780	2.1474	2.4576	2.8654	3.3992	1.5191	2.4104	2.7205
H2	1.0823		1.7558	2.2018	2.6795	2.4450	3.4204	3.9053	4.2552	2.1328	2.6333	3.5992
H3	1.0881	1.7558		2.1685	2.4522	3.0468	2.8411	2.8334	3.8773	2.1056	2.8482	3.2157
C4	1.5245	2.2018	2.1685		1.0842	1.0854	1.5321	2.1754	2.1858	2.4580	3.5696	2.6818
H5	2.1780	2.6795	2.4522	1.0842		1.7538	2.1713	2.4362	2.6577	3.4062	4.4874	3.6512
H6	2.1474	2.4450	3.0468	1.0854	1.7538		2.1491	3.0427	2.4043	2.8405	3.8293	3.0190
C7	2.4576	3.4204	2.8411	1.5321	2.1713	2.1491		1.0828	1.0807	2.6311	3.7858	1.8230
H8	2.8654	3.9053	2.8334	2.1754	2.4362	3.0427	1.0828		1.7581	3.1463	4.2578	2.4082
H9	3.3992	4.2552	3.8773	2.1858	2.6577	2.4043	1.0807	1.7581		3.5263	4.6441	2.4045
C10	1.5191	2.1328	2.1056	2.4580	3.4062	2.8405	2.6311	3.1463	3.5263		1.1754	1.7919
O11	2.4104	2.6333	2.8482	3.5696	4.4874	3.8293	3.7858	4.2578	4.6441	1.1754		2.6281
S12	2.7205	3.5992	3.2157	2.6818	3.6512	3.0190	1.8230	2.4082	2.4045	1.7919	2.6281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.109	C1	C4	H6	109.588
C1	C4	C7	107.034	C1	C10	O11	126.438
C1	C10	S12	110.231	H2	C1	H3	107.991
H2	C1	C4	114.193	H2	C1	C10	108.986
H3	C1	C4	111.101	H3	C1	C10	106.558
C4	C1	C10	107.729	C4	C7	H8	111.438
C4	C7	H9	112.409	C4	C7	S12	105.804
H5	C4	H6	107.875	H5	C4	C7	111.019
H6	C4	C7	109.189	C7	S12	C10	93.410
H8	C7	H9	108.704	H8	C7	S12	109.286
H9	C7	S12	109.118	O11	C10	S12	123.329

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

using model chemistry: HF/6-311G**

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	-0.208
2	H	0.145
3	H	0.139
4	C	-0.208
5	H	0.119
6	H	0.127
7	C	-0.329
8	H	0.140
9	H	0.148
10	C	0.248
11	O	-0.400
12	S	0.079

	x	y	z	Total
	4.049	1.981	0.424	4.527
CHELPG
AIM
ESP

	x	y	z
x	9.905	-0.219	0.165
y	-0.219	9.248	0.134
z	0.165	0.134	6.124

<r²>	177.216
(<r²>)^1/2	13.312

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

using model chemistry: HF/6-311G**

States and conformations

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