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	hartrees
Energy at 0K	-629.025855
Energy at 298.15K	-629.033308
Nuclear repulsion energy	289.018579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3043	10.06
2	A	3055	3037	6.49
3	A	3038	3020	14.71
4	A	2989	2972	20.18
5	A	2986	2968	22.08
6	A	2966	2949	6.99
7	A	1776	1766	325.94
8	A	1417	1409	0.80
9	A	1401	1393	5.82
10	A	1375	1367	6.86
11	A	1303	1296	0.72
12	A	1253	1246	5.42
13	A	1239	1232	5.74
14	A	1196	1189	1.99
15	A	1138	1131	0.73
16	A	1066	1060	10.52
17	A	1036	1030	26.24
18	A	996	990	63.93
19	A	982	976	4.26
20	A	907	901	8.07
21	A	833	828	8.38
22	A	808	803	13.52
23	A	673	669	2.18
24	A	604	600	31.13
25	A	576	573	14.78
26	A	463	461	1.58
27	A	457	455	1.17
28	A	381	379	3.43
29	A	226	225	1.16
30	A	130	129	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	1.421	0.193
H2	-0.609	2.272	-0.331
H3	-0.134	1.662	1.281
C4	1.275	1.083	-0.294
H5	2.034	1.800	0.079
H6	1.301	1.110	-1.404
C7	1.590	-0.343	0.186
H8	1.868	-0.364	1.260
H9	2.400	-0.822	-0.395
C10	-1.016	0.183	0.020
O11	-2.225	0.156	-0.057
S12	0.040	-1.311	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1070	1.1136	1.5268	2.2019	2.1681	2.4649	2.8854	3.4340	1.5316	2.4588	2.7479
H2	1.1070		1.7876	2.2276	2.7158	2.4795	3.4547	3.9514	4.3163	2.1568	2.6765	3.6525
H3	1.1136	1.7876		2.1910	2.4831	3.0935	2.8612	2.8482	3.9244	2.1340	2.9029	3.2580
C4	1.5268	2.2276	2.1910		1.1088	1.1100	1.5370	2.2052	2.2151	2.4813	3.6286	2.7056
H5	2.2019	2.7158	2.4831	1.1088		1.7919	2.1909	2.4716	2.6897	3.4528	4.5676	3.6972
H6	2.1681	2.4795	3.0935	1.1100	1.7919		2.1724	3.0968	2.4408	2.8729	3.8936	3.0505
C7	2.4649	3.4547	2.8612	1.5370	2.1909	2.1724		1.1099	1.1067	2.6632	3.8550	1.8413
H8	2.8854	3.9514	2.8482	2.2052	2.4716	3.0968	1.1099		1.7982	3.1864	4.3308	2.4352
H9	3.4340	4.3163	3.9244	2.2151	2.6897	2.4408	1.1067	1.7982		3.5851	4.7401	2.4361
C10	1.5316	2.1568	2.1340	2.4813	3.4528	2.8729	2.6632	3.1864	3.5851		1.2120	1.8305
O11	2.4588	2.6765	2.9029	3.6286	4.5676	3.8936	3.8550	4.3308	4.7401	1.2120		2.6991
S12	2.7479	3.6525	3.2580	2.7056	3.6972	3.0505	1.8413	2.4352	2.4361	1.8305	2.6991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.348	C1	C4	H6	109.608
C1	C4	C7	107.127	C1	C10	O11	126.933
C1	C10	S12	109.315	H2	C1	H3	107.229
H2	C1	C4	114.574	H2	C1	C10	108.588
H3	C1	C4	111.188	H3	C1	C10	106.489
C4	C1	C10	108.448	C4	C7	H8	111.830
C4	C7	H9	112.825	C4	C7	S12	106.080
H5	C4	H6	107.721	H5	C4	C7	110.765
H6	C4	C7	109.246	C7	S12	C10	92.989
H8	C7	H9	108.430	H8	C7	S12	108.663
H9	C7	S12	108.891	O11	C10	S12	123.750

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.005
2	H	0.050
3	H	0.065
4	C	-0.039
5	H	0.034
6	H	0.049
7	C	-0.132
8	H	0.071
9	H	0.066
10	C	-0.004
11	O	-0.163
12	S	0.007

	x	y	z	Total
	3.311	1.680	0.349	3.729
CHELPG
AIM
ESP

	x	y	z
x	10.742	-0.500	0.148
y	-0.500	10.075	0.164
z	0.148	0.164	6.387

<r²>	180.954
(<r²>)^1/2	13.452

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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