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	hartrees
Energy at 0K	-50.945226
Energy at 298.15K	-50.952932
Nuclear repulsion energy	120.266863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3025	15.53
2	A	3310	3020	2.58
3	A	3263	2978	18.19
4	A	3231	2948	11.13
5	A	3229	2946	38.28
6	A	3187	2908	13.33
7	A	1864	1701	245.40
8	A	1625	1483	2.90
9	A	1597	1457	12.73
10	A	1589	1450	13.78
11	A	1462	1334	10.36
12	A	1424	1299	18.77
13	A	1373	1253	30.07
14	A	1350	1232	10.56
15	A	1297	1184	10.28
16	A	1278	1166	30.90
17	A	1205	1099	2.96
18	A	1088	993	1.10
19	A	1081	987	9.16
20	A	965	880	5.99
21	A	914	834	0.86
22	A	841	768	5.42
23	A	782	714	6.57
24	A	708	646	3.42
25	A	598	546	5.08
26	A	516	471	8.58
27	A	471	430	2.41
28	A	460	420	15.57
29	A	174	159	2.20
30	A	63	57	19.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.938	-0.030	-0.014
C2	0.006	-1.226	-0.198
H3	0.397	-2.077	0.344
H4	0.007	-1.478	-1.255
C5	-1.409	-0.832	0.249
H6	-1.542	-0.933	1.317
H7	-2.181	-1.385	-0.263
C8	0.219	1.317	0.075
S9	-1.604	0.993	-0.214
H10	0.596	1.996	-0.675
O11	2.159	-0.124	0.052
H12	0.375	1.750	1.054

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5265	2.1474	2.1218	2.4937	2.9556	3.4090	1.5293	2.7470	2.1589	1.2264	2.1509
C2	1.5265		1.0828	1.0868	1.5354	2.1859	2.1936	2.5658	2.7411	3.3097	2.4306	3.2490
H3	2.1474	1.0828		1.7517	2.1960	2.4529	2.7372	3.4096	3.7070	4.2039	2.6463	3.8927
H4	2.1218	1.0868	1.7517		2.1646	3.0518	2.4040	3.1024	3.1282	3.5709	2.8581	3.9856
C5	2.4937	1.5354	2.1960	2.1646		1.0811	1.0789	2.7015	1.8926	3.5874	3.6424	3.2394
H6	2.9556	2.1859	2.4529	3.0518	1.0811		1.7635	3.1155	2.4609	4.1374	3.9937	3.3077
H7	3.4090	2.1936	2.7372	2.4040	1.0789	1.7635		3.6296	2.4476	4.3943	4.5297	4.2535
C8	1.5293	2.5658	3.4096	3.1024	2.7015	3.1155	3.6296		1.8739	1.0798	2.4164	1.0815
S9	2.7470	2.7411	3.7070	3.1282	1.8926	2.4609	2.4476	1.8739		2.4610	3.9338	2.4684
H10	2.1589	3.3097	4.2039	3.5709	3.5874	4.1374	4.3943	1.0798	2.4610		2.7329	1.7603
O11	1.2264	2.4306	2.6463	2.8581	3.6424	3.9937	4.5297	2.4164	3.9338	2.7329		2.7749
H12	2.1509	3.2490	3.8927	3.9856	3.2394	3.3077	4.2535	1.0815	2.4684	1.7603	2.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.600	C1	C2	H4	107.371
C1	C2	C5	109.060	C1	C8	S9	107.207
C1	C8	H10	110.488	C1	C8	H12	109.748
C2	C1	C8	114.208	C2	C1	O11	123.637
C2	C5	H6	112.155	C2	C5	H7	112.921
C2	C5	S9	105.720	H3	C2	H4	107.685
H3	C2	C5	112.873	H4	C2	C5	110.100
C5	S9	C8	91.654	H6	C5	H7	109.456
H6	C5	S9	108.604	H7	C5	S9	107.746
C8	C1	O11	122.155	S9	C8	H10	109.924
S9	C8	H12	110.384	H10	C8	H12	109.076

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

using model chemistry: HF/CEP-121G

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	0.324
2	C	-0.335
3	H	0.196
4	H	0.196
5	C	-0.537
6	H	0.191
7	H	0.198
8	C	-0.660
9	S	0.250
10	H	0.220
11	O	-0.264
12	H	0.221

	x	y	z	Total
	-1.935	-1.276	0.394	2.351
CHELPG
AIM
ESP

	x	y	z
x	10.076	0.055	0.318
y	0.055	9.137	-0.270
z	0.318	-0.270	6.362

<r²>	135.296
(<r²>)^1/2	11.632

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

using model chemistry: HF/CEP-121G

States and conformations

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