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	hartrees
Energy at 0K	-628.197033
Energy at 298.15K	-628.204758
HF Energy	-627.346648
Nuclear repulsion energy	291.959628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3019	7.55
2	A	3190	3006	5.31
3	A	3178	2994	9.52
4	A	3134	2953	15.38
5	A	3122	2942	16.80
6	A	3105	2926	4.46
7	A	1795	1691	259.94
8	A	1560	1470	0.23
9	A	1547	1457	7.14
10	A	1520	1432	8.51
11	A	1403	1322	0.42
12	A	1359	1280	10.72
13	A	1352	1274	2.39
14	A	1286	1212	2.80
15	A	1227	1156	2.07
16	A	1153	1086	10.34
17	A	1112	1048	65.09
18	A	1071	1009	4.20
19	A	1066	1004	40.53
20	A	956	900	9.68
21	A	905	853	9.80
22	A	870	820	13.28
23	A	734	692	1.70
24	A	642	605	42.37
25	A	618	582	9.73
26	A	493	464	1.06
27	A	484	456	1.59
28	A	411	387	3.32
29	A	248	233	1.44
30	A	125	118	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	1.415	0.198
H2	-0.589	2.250	-0.327
H3	-0.103	1.656	1.269
C4	1.272	1.061	-0.303
H5	2.035	1.764	0.046
H6	1.282	1.070	-1.398
C7	1.565	-0.355	0.194
H8	1.836	-0.352	1.254
H9	2.370	-0.832	-0.368
C10	-0.992	0.181	0.023
O11	-2.204	0.168	-0.056
S12	0.027	-1.295	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0927	1.0978	1.5191	2.1858	2.1504	2.4426	2.8386	3.4000	1.5222	2.4437	2.7247
H2	1.0927		1.7706	2.2084	2.6945	2.4579	3.4204	3.8926	4.2728	2.1364	2.6485	3.6093
H3	1.0978	1.7706		2.1713	2.4646	3.0612	2.8250	2.7915	3.8710	2.1257	2.8957	3.2322
C4	1.5191	2.2084	2.1713		1.0942	1.0946	1.5298	2.1775	2.1897	2.4505	3.5974	2.6775
H5	2.1858	2.6945	2.4646	1.0942		1.7704	2.1753	2.4444	2.6498	3.4153	4.5302	3.6596
H6	2.1504	2.4579	3.0612	1.0946	1.7704		2.1552	3.0595	2.4207	2.8240	3.8422	2.9997
C7	2.4426	3.4204	2.8250	1.5298	2.1753	2.1552		1.0936	1.0918	2.6180	3.8135	1.8178
H8	2.8386	3.8926	2.7915	2.1775	2.4444	3.0595	1.0936		1.7738	3.1300	4.2791	2.4174
H9	3.4000	4.2728	3.8710	2.1897	2.6498	2.4207	1.0918	1.7738		3.5328	4.6926	2.4100
C10	1.5222	2.1364	2.1257	2.4505	3.4153	2.8240	2.6180	3.1300	3.5328		1.2150	1.7949
O11	2.4437	2.6485	2.8957	3.5974	4.5302	3.8422	3.8135	4.2791	4.6926	1.2150		2.6683
S12	2.7247	3.6093	3.2322	2.6775	3.6596	2.9997	1.8178	2.4174	2.4100	1.7949	2.6683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.511	C1	C4	H6	109.650
C1	C4	C7	106.478	C1	C10	O11	126.082
C1	C10	S12	110.184	H2	C1	H3	107.854
H2	C1	C4	114.470	H2	C1	C10	108.451
H3	C1	C4	111.114	H3	C1	C10	107.339
C4	C1	C10	107.362	C4	C7	H8	111.117
C4	C7	H9	112.210	C4	C7	S12	105.905
H5	C4	H6	107.969	H5	C4	C7	110.904
H6	C4	C7	109.297	C7	S12	C10	92.881
H8	C7	H9	108.520	H8	C7	S12	109.745
H9	C7	S12	109.301	O11	C10	S12	123.733

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

using model chemistry: MP2=FULL/6-31G*

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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