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	hartrees
Energy at 0K	-624.686807
Energy at 298.15K	-624.694081
HF Energy	-624.099183
Nuclear repulsion energy	281.167108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3066	4.32
2	A	3147	3050	1.14
3	A	3116	3020	7.38
4	A	3096	3000	11.15
5	A	3092	2996	7.64
6	A	3045	2951	3.98
7	A	1702	1650	85.35
8	A	1549	1501	3.03
9	A	1525	1478	8.85
10	A	1515	1468	9.67
11	A	1366	1324	4.20
12	A	1326	1285	14.57
13	A	1267	1228	5.88
14	A	1237	1198	8.83
15	A	1210	1173	0.90
16	A	1131	1096	4.82
17	A	1092	1058	60.03
18	A	993	962	6.68
19	A	988	957	7.15
20	A	881	854	6.93
21	A	832	807	1.80
22	A	739	716	1.04
23	A	707	685	5.52
24	A	626	607	1.41
25	A	565	547	1.80
26	A	463	449	4.77
27	A	441	428	1.07
28	A	414	401	5.79
29	A	179	174	1.82
30	A	43	42	10.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.199	-0.109	-0.031
C2	-0.548	1.265	-0.311
H3	-1.194	2.057	0.086
H4	-0.461	1.381	-1.403
C5	0.857	1.267	0.321
H6	0.815	1.394	1.407
H7	1.528	2.004	-0.127
C8	-0.153	-1.258	0.020
S9	1.589	-0.480	-0.071
H10	-0.288	-1.922	-0.840
O11	-2.413	-0.299	0.133
H12	-0.271	-1.826	0.948

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5456	2.1686	2.1560	2.4982	2.8954	3.4507	1.5550	2.8133	2.1843	1.2393	2.1842
C2	1.5456		1.0968	1.1016	1.5403	2.1969	2.2111	2.5748	2.7696	3.2404	2.4738	3.3491
H3	2.1686	1.0968		1.7924	2.2104	2.4942	2.7310	3.4750	3.7695	4.1840	2.6525	4.0832
H4	2.1560	1.1016	1.7924		2.1726	3.0860	2.4434	3.0144	3.0730	3.3550	2.9989	3.9816
C5	2.4982	1.5403	2.2104	2.1726		1.0942	1.0927	2.7354	1.9343	3.5809	3.6297	3.3509
H6	2.8954	2.1969	2.4942	3.0860	1.0942		1.7974	3.1453	2.5091	4.1547	3.8612	3.4292
H7	3.4507	2.2111	2.7310	2.4434	1.0927	1.7974		3.6720	2.4853	4.3834	4.5713	4.3654
C8	1.5550	2.5748	3.4750	3.0144	2.7354	3.1453	3.6720		1.9100	1.0952	2.4575	1.0946
S9	2.8133	2.7696	3.7695	3.0730	1.9343	2.5091	2.4853	1.9100		2.4890	4.0112	2.5118
H10	2.1843	3.2404	4.1840	3.3550	3.5809	4.1547	4.3834	1.0952	2.4890		2.8447	1.7914
O11	1.2393	2.4738	2.6525	2.9989	3.6297	3.8612	4.5713	2.4575	4.0112	2.8447		2.7542
H12	2.1842	3.3491	4.0832	3.9816	3.3509	3.4292	4.3654	1.0946	2.5118	1.7914	2.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.125	C1	C2	H4	107.892
C1	C2	C5	108.108	C1	C8	S9	108.135
C1	C8	H10	109.798	C1	C8	H12	109.823
C2	C1	C8	112.286	C2	C1	O11	124.955
C2	C5	H6	111.893	C2	C5	H7	113.133
C2	C5	S9	105.149	H3	C2	H4	109.241
H3	C2	C5	112.823	H4	C2	C5	109.528
C5	S9	C8	90.720	H6	C5	H7	110.548
H6	C5	S9	108.696	H7	C5	S9	107.075
C8	C1	O11	122.758	S9	C8	H10	108.795
S9	C8	H12	110.478	H10	C8	H12	109.783

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

using model chemistry: QCISD/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-3-(2H)-thiophenone)

using model chemistry: QCISD/3-21G

States and conformations

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