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	hartrees
Energy at 0K	-629.445006
Energy at 298.15K	-629.452647
Nuclear repulsion energy	292.355189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3007	9.50
2	A	3118	2998	7.20
3	A	3100	2981	17.62
4	A	3063	2946	17.14
5	A	3054	2937	22.91
6	A	3037	2920	5.37
7	A	1814	1744	388.61
8	A	1492	1435	0.96
9	A	1479	1422	6.68
10	A	1451	1395	8.03
11	A	1356	1304	0.31
12	A	1313	1262	6.02
13	A	1298	1249	3.92
14	A	1247	1199	1.71
15	A	1186	1140	1.46
16	A	1115	1072	8.47
17	A	1069	1028	52.60
18	A	1033	993	43.62
19	A	1026	986	8.86
20	A	925	890	8.71
21	A	867	833	6.66
22	A	836	804	15.08
23	A	703	676	1.82
24	A	631	606	36.56
25	A	600	577	12.72
26	A	482	464	1.28
27	A	478	459	1.67
28	A	403	387	3.45
29	A	224	215	1.16
30	A	132	127	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.124	1.412	0.184
H2	-0.581	2.243	-0.353
H3	-0.138	1.664	1.250
C4	1.278	1.065	-0.282
H5	2.026	1.761	0.103
H6	1.322	1.102	-1.373
C7	1.572	-0.360	0.185
H8	1.853	-0.392	1.238
H9	2.360	-0.836	-0.397
C10	-1.002	0.183	0.019
O11	-2.197	0.166	-0.052
S12	0.024	-1.292	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0896	1.0957	1.5181	2.1795	2.1475	2.4531	2.8765	3.4000	1.5190	2.4298	2.7174
H2	1.0896		1.7608	2.2024	2.6903	2.4425	3.4207	3.9241	4.2579	2.1346	2.6484	3.5994
H3	1.0957	1.7608		2.1708	2.4505	3.0541	2.8561	2.8619	3.8989	2.1110	2.8601	3.2307
C4	1.5181	2.2024	2.1708		1.0914	1.0922	1.5282	2.1827	2.1899	2.4630	3.5967	2.6803
H5	2.1795	2.6903	2.4505	1.0914		1.7629	2.1703	2.4392	2.6651	3.4148	4.5161	3.6529
H6	2.1475	2.4425	3.0541	1.0922	1.7629		2.1509	3.0547	2.4050	2.8604	3.8734	3.0304
C7	2.4531	3.4207	2.8561	1.5282	2.1703	2.1509		1.0910	1.0886	2.6357	3.8123	1.8208
H8	2.8765	3.9241	2.8619	2.1827	2.4392	3.0547	1.0910		1.7689	3.1571	4.2864	2.4076
H9	3.4000	4.2579	3.8989	2.1899	2.6651	2.4050	1.0886	1.7689		3.5370	4.6776	2.4057
C10	1.5190	2.1346	2.1110	2.4630	3.4148	2.8604	2.6357	3.1571	3.5370		1.1969	1.7978
O11	2.4298	2.6484	2.8601	3.5967	4.5161	3.8734	3.8123	4.2864	4.6776	1.1969		2.6562
S12	2.7174	3.5994	3.2307	2.6803	3.6529	3.0304	1.8208	2.4076	2.4057	1.7978	2.6562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.243	C1	C4	H6	109.634
C1	C4	C7	107.276	C1	C10	O11	126.518
C1	C10	S12	109.740	H2	C1	H3	107.369
H2	C1	C4	114.249	H2	C1	C10	108.710
H3	C1	C4	111.276	H3	C1	C10	106.556
C4	C1	C10	108.383	C4	C7	H8	111.801
C4	C7	H9	112.536	C4	C7	S12	105.996
H5	C4	H6	107.670	H5	C4	C7	110.783
H6	C4	C7	109.208	C7	S12	C10	93.500
H8	C7	H9	108.492	H8	C7	S12	108.965
H9	C7	S12	108.950	O11	C10	S12	123.740

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

using model chemistry: B3PW91/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	-0.162
2	H	0.111
3	H	0.111
4	C	-0.188
5	H	0.097
6	H	0.108
7	C	-0.159
8	H	0.110
9	H	0.110
10	C	0.173
11	O	-0.253
12	S	-0.059

	x	y	z	Total
	3.766	1.685	0.352	4.141
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	177.701
(<r²>)^1/2	13.330

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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