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	hartrees
Energy at 0K	-624.825654
Energy at 298.15K	-624.833274
HF Energy	-624.213742
Nuclear repulsion energy	288.364343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3028	9.82
2	A	3172	3017	4.63
3	A	3163	3009	5.97
4	A	3117	2965	13.95
5	A	3111	2960	12.72
6	A	3092	2941	4.13
7	A	1650	1570	160.18
8	A	1583	1505	0.77
9	A	1576	1499	8.04
10	A	1552	1476	8.33
11	A	1419	1350	0.06
12	A	1374	1307	15.25
13	A	1363	1296	1.17
14	A	1300	1236	3.14
15	A	1229	1169	2.96
16	A	1179	1122	2.56
17	A	1086	1033	4.67
18	A	1041	990	4.28
19	A	1023	973	70.97
20	A	908	864	0.69
21	A	903	859	24.60
22	A	846	805	40.29
23	A	702	667	2.49
24	A	607	578	2.46
25	A	585	557	49.39
26	A	494	469	3.53
27	A	476	453	2.16
28	A	390	371	4.42
29	A	242	230	1.39
30	A	118	112	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.115	1.435	0.216
H2	-0.581	2.276	-0.303
H3	-0.073	1.656	1.292
C4	1.286	1.078	-0.315
H5	2.051	1.776	0.038
H6	1.274	1.081	-1.410
C7	1.587	-0.365	0.186
H8	1.866	-0.355	1.243
H9	2.380	-0.839	-0.397
C10	-1.008	0.186	0.024
O11	-2.241	0.166	-0.069
S12	0.032	-1.308	-0.036

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0934	1.0985	1.5397	2.1997	2.1674	2.4777	2.8607	3.4310	1.5477	2.4931	2.7580
H2	1.0934		1.7846	2.2187	2.7009	2.4692	3.4527	3.9124	4.2995	2.1583	2.6956	3.6459
H3	1.0985	1.7846		2.1819	2.4696	3.0728	2.8403	2.7947	3.8855	2.1549	2.9620	3.2494
C4	1.5397	2.2187	2.1819		1.0940	1.0951	1.5572	2.1950	2.2090	2.4848	3.6518	2.7095
H5	2.1997	2.7009	2.4696	1.0940		1.7835	2.1964	2.4559	2.6716	3.4481	4.5860	3.6868
H6	2.1674	2.4692	3.0728	1.0951	1.7835		2.1760	3.0741	2.4361	2.8400	3.8725	3.0223
C7	2.4777	3.4527	2.8403	1.5572	2.1964	2.1760		1.0936	1.0922	2.6588	3.8739	1.8320
H8	2.8607	3.9124	2.7947	2.1950	2.4559	3.0741	1.0936		1.7857	3.1694	4.3436	2.4308
H9	3.4310	4.2995	3.8855	2.2090	2.6716	2.4361	1.0922	1.7857		3.5655	4.7412	2.4217
C10	1.5477	2.1583	2.1549	2.4848	3.4481	2.8400	2.6588	3.1694	3.5655		1.2366	1.8215
O11	2.4931	2.6956	2.9620	3.6518	4.5860	3.8725	3.8739	4.3436	4.7412	1.2366		2.7094
S12	2.7580	3.6459	3.2494	2.7095	3.6868	3.0223	1.8320	2.4308	2.4217	1.8215	2.7094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.166	C1	C4	H6	109.538
C1	C4	C7	106.267	C1	C10	O11	126.761
C1	C10	S12	109.625	H2	C1	H3	109.014
H2	C1	C4	113.754	H2	C1	C10	108.385
H3	C1	C4	110.472	H3	C1	C10	107.835
C4	C1	C10	107.186	C4	C7	H8	110.572
C4	C7	H9	111.776	C4	C7	S12	105.871
H5	C4	H6	109.123	H5	C4	C7	110.665
H6	C4	C7	109.010	C7	S12	C10	93.396
H8	C7	H9	109.563	H8	C7	S12	109.789
H9	C7	S12	109.195	O11	C10	S12	123.612

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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