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	hartrees
Energy at 0K	-241.331266
Energy at 298.15K	-241.338776
Nuclear repulsion energy	202.958431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3062	19.26
2	A	3143	3021	20.64
3	A	3131	3010	20.89
4	A	3105	2984	24.10
5	A	3073	2954	28.47
6	A	3054	2936	11.72
7	A	1707	1641	369.09
8	A	1517	1458	5.04
9	A	1506	1447	8.87
10	A	1484	1427	14.85
11	A	1378	1325	1.41
12	A	1337	1285	7.25
13	A	1321	1269	7.68
14	A	1258	1209	1.55
15	A	1201	1154	3.24
16	A	1135	1091	5.86
17	A	1085	1043	16.02
18	A	1050	1009	7.52
19	A	1033	993	81.93
20	A	921	886	23.57
21	A	883	848	8.31
22	A	847	814	18.92
23	A	652	626	3.77
24	A	600	576	20.19
25	A	574	552	35.17
26	A	475	457	2.20
27	A	463	445	0.99
28	A	390	375	3.95
29	A	224	215	1.88
30	A	124	119	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-1.128	0.194
H2	0.562	-1.973	-0.342
H3	0.125	-1.375	1.266
C4	-1.307	-0.783	-0.282
H5	-2.048	-1.483	0.122
H6	-1.353	-0.838	-1.377
C7	-1.624	0.660	0.173
H8	-1.878	0.711	1.235
H9	-2.416	1.122	-0.419
C10	1.014	0.100	0.006
O11	2.245	0.104	-0.055
S12	-0.025	1.652	-0.098

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0949	1.1006	1.5398	2.1947	2.1708	2.4950	2.9060	3.4433	1.5329	2.4721	2.7989
H2	1.0949		1.7705	2.2159	2.6957	2.4553	3.4600	3.9551	4.2962	2.1505	2.6890	3.6803
H3	1.1006	1.7705		2.1904	2.4586	3.0759	2.8971	2.8920	3.9414	2.1339	2.9031	3.3233
C4	1.5398	2.2159	2.1904		1.0965	1.0970	1.5457	2.2049	2.2095	2.4999	3.6679	2.7579
H5	2.1947	2.6957	2.4586	1.0965		1.7733	2.1845	2.4658	2.6860	3.4491	4.5805	3.7372
H6	2.1708	2.4553	3.0759	1.0970	1.7733		2.1717	3.0816	2.4272	2.8980	3.9477	3.0983
C7	2.4950	3.4600	2.8971	1.5457	2.1845	2.1717		1.0936	1.0918	2.7016	3.9152	1.9009
H8	2.9060	3.9551	2.8920	2.2049	2.4658	3.0816	1.0936		1.7870	3.2010	4.3627	2.4688
H9	3.4433	4.2962	3.9414	2.2095	2.6860	2.4272	1.0918	1.7870		3.6046	4.7852	2.4699
C10	1.5329	2.1505	2.1339	2.4999	3.4491	2.8980	2.7016	3.2010	3.6046		1.2326	1.8704
O11	2.4721	2.6890	2.9031	3.6679	4.5805	3.9477	3.9152	4.3627	4.7852	1.2326		2.7480
S12	2.7989	3.6803	3.3233	2.7579	3.7372	3.0983	1.9009	2.4688	2.4699	1.8704	2.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.600	C1	C4	H6	109.684
C1	C4	C7	107.925	C1	C10	O11	126.395
C1	C10	S12	110.262	H2	C1	H3	107.496
H2	C1	C4	113.418	H2	C1	C10	108.692
H3	C1	C4	111.022	H3	C1	C10	107.109
C4	C1	C10	108.891	C4	C7	H8	112.179
C4	C7	H9	112.670	C4	C7	S12	105.834
H5	C4	H6	107.884	H5	C4	C7	110.378
H6	C4	C7	109.354	C7	S12	C10	91.505
H8	C7	H9	109.714	H8	C7	S12	108.010
H9	C7	S12	108.183	O11	C10	S12	123.338

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

using model chemistry: B3LYP/LANL2DZ

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	-0.381
2	H	0.248
3	H	0.227
4	C	-0.349
5	H	0.218
6	H	0.219
7	C	-0.637
8	H	0.254
9	H	0.257
10	C	-0.049
11	O	-0.191
12	S	0.185

	x	y	z	Total
	-4.239	-2.265	0.455	4.828
CHELPG
AIM
ESP

	x	y	z
x	10.714	-0.531	-0.234
y	-0.531	9.289	-0.334
z	-0.234	-0.334	5.431

<r²>	163.253
(<r²>)^1/2	12.777

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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