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	hartrees
Energy at 0K	-629.418128
Energy at 298.15K	-629.425786
Nuclear repulsion energy	291.936439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3019	8.51
2	A	3164	3010	5.82
3	A	3147	2994	14.43
4	A	3103	2952	18.01
5	A	3093	2943	21.76
6	A	3076	2927	5.79
7	A	1865	1774	362.27
8	A	1515	1441	0.49
9	A	1499	1426	6.88
10	A	1470	1399	8.24
11	A	1373	1307	0.38
12	A	1326	1262	7.05
13	A	1319	1255	4.92
14	A	1259	1198	2.43
15	A	1203	1145	1.07
16	A	1127	1073	11.24
17	A	1088	1035	66.53
18	A	1046	996	42.56
19	A	1041	991	3.48
20	A	937	891	8.74
21	A	880	837	9.11
22	A	848	807	12.67
23	A	714	680	2.14
24	A	639	608	38.03
25	A	606	577	10.76
26	A	486	462	0.77
27	A	480	456	2.10
28	A	406	386	3.13
29	A	230	219	1.52
30	A	132	125	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.124	1.416	0.188
H2	-0.586	2.248	-0.346
H3	-0.131	1.664	1.256
C4	1.277	1.066	-0.287
H5	2.030	1.763	0.089
H6	1.313	1.097	-1.380
C7	1.571	-0.359	0.187
H8	1.851	-0.381	1.243
H9	2.365	-0.833	-0.391
C10	-1.000	0.184	0.019
O11	-2.199	0.166	-0.053
S12	0.025	-1.295	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0912	1.0971	1.5201	2.1839	2.1502	2.4542	2.8712	3.4042	1.5215	2.4339	2.7251
H2	1.0912		1.7652	2.2069	2.6957	2.4490	3.4252	3.9213	4.2666	2.1367	2.6495	3.6082
H3	1.0971	1.7652		2.1733	2.4579	3.0590	2.8520	2.8482	3.8963	2.1164	2.8692	3.2359
C4	1.5201	2.2069	2.1733		1.0929	1.0940	1.5305	2.1834	2.1915	2.4618	3.5981	2.6844
H5	2.1839	2.6957	2.4579	1.0929		1.7661	2.1734	2.4418	2.6617	3.4181	4.5224	3.6598
H6	2.1502	2.4490	3.0590	1.0940	1.7661		2.1545	3.0590	2.4109	2.8531	3.8673	3.0280
C7	2.4542	3.4252	2.8520	1.5305	2.1734	2.1545		1.0930	1.0905	2.6337	3.8139	1.8225
H8	2.8712	3.9213	2.8482	2.1834	2.4418	3.0590	1.0930		1.7716	3.1544	4.2872	2.4136
H9	3.4042	4.2666	3.8963	2.1915	2.6617	2.4109	1.0905	1.7716		3.5399	4.6844	2.4111
C10	1.5215	2.1367	2.1164	2.4618	3.4181	2.8531	2.6337	3.1544	3.5399		1.2004	1.8008
O11	2.4339	2.6495	2.8692	3.5981	4.5224	3.8673	3.8139	4.2872	4.6844	1.2004		2.6609
S12	2.7251	3.6082	3.2359	2.6844	3.6598	3.0280	1.8225	2.4136	2.4111	1.8008	2.6609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.369	C1	C4	H6	109.603
C1	C4	C7	107.119	C1	C10	O11	126.399
C1	C10	S12	109.934	H2	C1	H3	107.535
H2	C1	C4	114.366	H2	C1	C10	108.614
H3	C1	C4	111.245	H3	C1	C10	106.722
C4	C1	C10	108.068	C4	C7	H8	111.570
C4	C7	H9	112.383	C4	C7	S12	106.046
H5	C4	H6	107.724	H5	C4	C7	110.778
H6	C4	C7	109.220	C7	S12	C10	93.250
H8	C7	H9	108.454	H8	C7	S12	109.182
H9	C7	S12	109.129	O11	C10	S12	123.663

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

using model chemistry: mPW1PW91/6-31G**

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	-0.303
2	H	0.178
3	H	0.176
4	C	-0.281
5	H	0.151
6	H	0.163
7	C	-0.428
8	H	0.176
9	H	0.178
10	C	0.260
11	O	-0.428
12	S	0.158

	x	y	z	Total
	3.716	1.866	0.392	4.177
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>	177.828
(<r²>)^1/2	13.335

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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