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	hartrees
Energy at 0K	-628.517032
Energy at 298.15K	-628.524481
HF Energy	-627.457694
Nuclear repulsion energy	290.298300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	3.35
2	A	3174	3020	0.07
3	A	3162	3009	4.39
4	A	3099	2949	18.78
5	A	3091	2941	3.28
6	A	3086	2936	10.74
7	A	1777	1691	162.38
8	A	1494	1422	2.45
9	A	1450	1380	7.41
10	A	1448	1378	9.95
11	A	1306	1243	9.59
12	A	1299	1236	12.74
13	A	1227	1168	5.98
14	A	1220	1161	22.12
15	A	1168	1112	14.14
16	A	1155	1099	27.20
17	A	1108	1054	3.02
18	A	1012	963	7.74
19	A	977	929	0.50
20	A	876	834	5.09
21	A	844	803	1.63
22	A	806	767	0.48
23	A	743	707	5.82
24	A	700	666	0.72
25	A	554	527	3.58
26	A	495	471	3.88
27	A	446	424	6.20
28	A	422	401	2.55
29	A	205	195	1.68
30	A	62	59	9.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.163	-0.082	-0.013
C2	-0.504	1.270	-0.213
H3	-1.107	2.041	0.265
H4	-0.488	1.462	-1.287
C5	0.913	1.171	0.321
H6	0.941	1.275	1.404
H7	1.589	1.898	-0.120
C8	-0.137	-1.197	0.175
S9	1.491	-0.490	-0.159
H10	-0.354	-2.012	-0.511
O11	-2.358	-0.279	-0.003
H12	-0.218	-1.572	1.196

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5173	2.1410	2.1126	2.4474	2.8764	3.3918	1.5274	2.6887	2.1515	1.2118	2.1391
C2	1.5173		1.0883	1.0916	1.5175	2.1685	2.1872	2.5250	2.6608	3.2994	2.4255	3.1853
H3	2.1410	1.0883		1.7681	2.1996	2.4648	2.7268	3.3812	3.6508	4.1943	2.6491	3.8351
H4	2.1126	1.0916	1.7681		2.1530	3.0533	2.4226	3.0555	3.0000	3.5625	2.8597	3.9303
C5	2.4474	1.5175	2.1996	2.1530		1.0889	1.0864	2.5947	1.8226	3.5255	3.5929	3.0933
H6	2.8764	2.1685	2.4648	3.0533	1.0889		1.7698	2.9640	2.4211	4.0188	3.9088	3.0808
H7	3.3918	2.1872	2.7268	2.4226	1.0864	1.7698		3.5565	2.3903	4.3839	4.5096	4.1277
C8	1.5274	2.5250	3.3812	3.0555	2.5947	2.9640	3.5565		1.8059	1.0872	2.4106	1.0903
S9	2.6887	2.6608	3.6508	3.0000	1.8226	2.4211	2.3903	1.8059		2.4175	3.8580	2.4342
H10	2.1515	3.2994	4.1943	3.5625	3.5255	4.0188	4.3839	1.0872	2.4175		2.6982	1.7682
O11	1.2118	2.4255	2.6491	2.8597	3.5929	3.9088	4.5096	2.4106	3.8580	2.6982		2.7736
H12	2.1391	3.1853	3.8351	3.9303	3.0933	3.0808	4.1277	1.0903	2.4342	1.7682	2.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.408	C1	C2	H4	107.010
C1	C2	C5	107.500	C1	C8	S9	107.240
C1	C8	H10	109.600	C1	C8	H12	108.455
C2	C1	C8	112.055	C2	C1	O11	125.060
C2	C5	H6	111.550	C2	C5	H7	113.241
C2	C5	S9	105.252	H3	C2	H4	108.404
H3	C2	C5	114.144	H4	C2	C5	110.141
C5	S9	C8	91.300	H6	C5	H7	108.902
H6	C5	S9	109.947	H7	C5	S9	107.810
C8	C1	O11	122.884	S9	C8	H10	110.902
S9	C8	H12	112.002	H10	C8	H12	108.589

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

using model chemistry: MP2/Def2TZVPP

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-3-(2H)-thiophenone)

using model chemistry: MP2/Def2TZVPP

States and conformations

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