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	hartrees
Energy at 0K	-629.218019
Energy at 298.15K	-629.225405
Nuclear repulsion energy	284.486348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3059	4.75
2	A	3173	3038	0.26
3	A	3141	3008	7.94
4	A	3115	2984	17.97
5	A	3104	2973	9.77
6	A	3060	2930	4.55
7	A	1751	1677	161.46
8	A	1530	1465	4.98
9	A	1487	1424	10.19
10	A	1483	1420	17.20
11	A	1345	1289	9.40
12	A	1318	1262	12.75
13	A	1266	1212	4.04
14	A	1249	1196	22.14
15	A	1197	1147	6.03
16	A	1170	1121	59.95
17	A	1115	1068	3.22
18	A	1036	992	14.11
19	A	1004	962	0.66
20	A	897	859	10.72
21	A	850	814	0.53
22	A	786	753	1.02
23	A	736	704	7.10
24	A	656	628	1.40
25	A	567	543	4.42
26	A	483	463	5.38
27	A	444	425	0.72
28	A	431	413	9.05
29	A	171	163	2.56
30	A	60	58	15.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-0.095	-0.013
C2	-0.539	1.269	-0.222
H3	-1.152	2.036	0.262
H4	-0.553	1.470	-1.303
C5	0.896	1.243	0.287
H6	0.954	1.398	1.367
H7	1.548	1.956	-0.216
C8	-0.163	-1.228	0.113
S9	1.552	-0.498	-0.115
H10	-0.346	-1.985	-0.653
O11	-2.392	-0.292	0.038
H12	-0.256	-1.699	1.096

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5203	2.1496	2.1217	2.4841	2.9450	3.4160	1.5240	2.7587	2.1609	1.2339	2.1558
C2	1.5203		1.0945	1.1000	1.5223	2.1842	2.1971	2.5471	2.7397	3.2889	2.4377	3.2601
H3	2.1496	1.0945		1.7687	2.1962	2.4628	2.7431	3.4137	3.7250	4.2025	2.6481	3.9309
H4	2.1217	1.1000	1.7687		2.1632	3.0673	2.4149	3.0714	3.1167	3.5221	2.8788	3.9859
C5	2.4841	1.5223	2.1962	2.1632		1.0928	1.0902	2.6934	1.9034	3.5840	3.6374	3.2612
H6	2.9450	2.1842	2.4628	3.0673	1.0928		1.7811	3.1173	2.4803	4.1496	3.9783	3.3365
H7	3.4160	2.1971	2.7431	2.4149	1.0902	1.7811		3.6297	2.4566	4.3949	4.5442	4.2826
C8	1.5240	2.5471	3.4137	3.0714	2.6934	3.1173	3.6297		1.8776	1.0925	2.4187	1.0945
S9	2.7587	2.7397	3.7250	3.1167	1.9034	2.4803	2.4566	1.8776		2.4701	3.9526	2.4858
H10	2.1609	3.2889	4.2025	3.5221	3.5840	4.1496	4.3949	1.0925	2.4701		2.7445	1.7744
O11	1.2339	2.4377	2.6481	2.8788	3.6374	3.9783	4.5442	2.4187	3.9526	2.7445		2.7681
H12	2.1558	3.2601	3.9309	3.9859	3.2612	3.3365	4.2826	1.0945	2.4858	1.7744	2.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.512	C1	C2	H4	107.041
C1	C2	C5	109.456	C1	C8	S9	107.939
C1	C8	H10	110.265	C1	C8	H12	109.746
C2	C1	C8	113.584	C2	C1	O11	124.194
C2	C5	H6	112.236	C2	C5	H7	113.451
C2	C5	S9	105.671	H3	C2	H4	107.414
H3	C2	C5	113.107	H4	C2	C5	110.118
C5	S9	C8	90.847	H6	C5	H7	109.347
H6	C5	S9	108.707	H7	C5	S9	107.146
C8	C1	O11	122.218	S9	C8	H10	109.690
S9	C8	H12	110.745	H10	C8	H12	108.456

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

using model chemistry: B3PW91/6-31G

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	0.391
2	C	-0.375
3	H	0.215
4	H	0.224
5	C	-0.557
6	H	0.212
7	H	0.215
8	C	-0.636
9	S	0.233
10	H	0.241
11	O	-0.403
12	H	0.239

	x	y	z	Total
	0.982	1.490	0.271	1.805
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	190.616
(<r²>)^1/2	13.806

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

using model chemistry: B3PW91/6-31G

States and conformations

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