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	hartrees
Energy at 0K	-52.326633
Energy at 298.15K	-52.333912
Nuclear repulsion energy	119.908662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3036	20.39
2	A	3133	3025	5.25
3	A	3122	3015	16.36
4	A	3075	2970	36.76
5	A	3067	2962	21.12
6	A	3058	2953	10.59
7	A	1805	1743	245.09
8	A	1492	1441	2.24
9	A	1447	1398	2.35
10	A	1446	1397	16.40
11	A	1302	1257	10.92
12	A	1287	1243	17.45
13	A	1225	1183	34.07
14	A	1216	1174	6.61
15	A	1158	1118	6.36
16	A	1137	1098	38.93
17	A	1081	1044	3.81
18	A	986	953	8.05
19	A	964	931	1.62
20	A	866	837	10.18
21	A	820	792	0.93
22	A	776	750	1.07
23	A	718	694	7.06
24	A	667	644	1.43
25	A	551	532	3.85
26	A	471	455	4.65
27	A	433	419	2.41
28	A	420	406	6.39
29	A	184	177	1.98
30	A	62	60	12.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.951	-0.037	-0.019
C2	-0.005	-1.233	-0.222
H3	0.399	-2.119	0.293
H4	-0.033	-1.444	-1.306
C5	-1.402	-0.809	0.275
H6	-1.490	-0.903	1.369
H7	-2.217	-1.379	-0.195
C8	0.193	1.316	0.071
S9	-1.596	0.974	-0.226
H10	0.588	2.011	-0.686
O11	2.169	-0.118	0.065
H12	0.369	1.752	1.069

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5437	2.1766	2.1453	2.4939	2.9382	3.4446	1.5535	2.7481	2.1841	1.2243	2.1731
C2	1.5437		1.1017	1.1049	1.5427	2.2011	2.2173	2.5730	2.7212	3.3297	2.4598	3.2731
H3	2.1766	1.1017		1.7888	2.2273	2.4903	2.7617	3.4486	3.7175	4.2488	2.6819	3.9482
H4	2.1453	1.1049	1.7888		2.1856	3.0935	2.4509	3.0924	3.0753	3.5644	2.9133	4.0018
C5	2.4939	1.5427	2.2273	2.1856		1.1019	1.0997	2.6649	1.8627	3.5826	3.6441	3.2137
H6	2.9382	2.2011	2.4903	3.0935	1.1019		1.7897	3.0727	2.4663	4.1268	3.9631	3.2551
H7	3.4446	2.2173	2.7617	2.4509	1.0997	1.7897		3.6250	2.4344	4.4270	4.5714	4.2532
C8	1.5535	2.5730	3.4486	3.0924	2.6649	3.0727	3.6250		1.8451	1.1006	2.4421	1.1033
S9	2.7481	2.7212	3.7175	3.0753	1.8627	2.4663	2.4344	1.8451		2.4604	3.9315	2.4786
H10	2.1841	3.3297	4.2488	3.5644	3.5826	4.1268	4.4270	1.1006	2.4604		2.7565	1.7870
O11	1.2243	2.4598	2.6819	2.9133	3.6441	3.9631	4.5714	2.4421	3.9315	2.7565		2.7831
H12	2.1731	3.2731	3.9482	4.0018	3.2137	3.2551	4.2532	1.1033	2.4786	1.7870	2.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.605	C1	C2	H4	107.020
C1	C2	C5	107.805	C1	C8	S9	107.608
C1	C8	H10	109.579	C1	C8	H12	108.571
C2	C1	C8	112.351	C2	C1	O11	125.011
C2	C5	H6	111.581	C2	C5	H7	113.026
C2	C5	S9	105.699	H3	C2	H4	108.317
H3	C2	C5	113.713	H4	C2	C5	110.175
C5	S9	C8	91.900	H6	C5	H7	108.761
H6	C5	S9	109.925	H7	C5	S9	107.727
C8	C1	O11	122.638	S9	C8	H10	110.738
S9	C8	H12	111.947	H10	C8	H12	108.357

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.255
2	C	-0.101
3	H	0.186
4	H	0.166
5	C	-0.386
6	H	0.179
7	H	0.203
8	C	-0.281
9	S	-0.062
10	H	0.208
11	O	-0.047
12	H	0.190

	x	y	z	Total
	-1.473	-1.091	0.280	1.854
CHELPG
AIM
ESP

	x	y	z
x	10.424	-0.091	0.326
y	-0.091	9.405	-0.288
z	0.326	-0.288	6.000

<r²>	134.260
(<r²>)^1/2	11.587

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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