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	hartrees
Energy at 0K	-629.410275
Energy at 298.15K	-629.417926
Nuclear repulsion energy	291.877517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3011	9.49
2	A	3164	3001	6.92
3	A	3148	2985	16.48
4	A	3108	2947	18.14
5	A	3097	2937	22.47
6	A	3078	2919	6.13
7	A	1865	1769	362.86
8	A	1531	1452	0.44
9	A	1515	1437	7.02
10	A	1488	1411	8.32
11	A	1383	1312	0.38
12	A	1337	1267	5.88
13	A	1330	1262	6.39
14	A	1268	1202	2.52
15	A	1211	1148	1.38
16	A	1136	1077	9.74
17	A	1092	1036	64.40
18	A	1051	996	22.63
19	A	1050	995	26.04
20	A	940	891	9.43
21	A	886	840	8.75
22	A	852	808	13.58
23	A	716	679	2.20
24	A	639	606	38.35
25	A	607	575	10.70
26	A	486	461	0.81
27	A	480	455	2.09
28	A	406	385	3.13
29	A	230	218	1.53
30	A	131	124	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.123	1.416	0.189
H2	-0.584	2.250	-0.344
H3	-0.127	1.665	1.258
C4	1.277	1.066	-0.289
H5	2.032	1.763	0.087
H6	1.311	1.095	-1.382
C7	1.572	-0.360	0.186
H8	1.854	-0.381	1.243
H9	2.367	-0.834	-0.392
C10	-1.000	0.184	0.019
O11	-2.199	0.167	-0.054
S12	0.024	-1.296	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0921	1.0979	1.5205	2.1846	2.1513	2.4544	2.8713	3.4052	1.5221	2.4345	2.7254
H2	1.0921		1.7663	2.2070	2.6953	2.4498	3.4261	3.9218	4.2681	2.1385	2.6511	3.6099
H3	1.0979	1.7663		2.1738	2.4581	3.0605	2.8522	2.8475	3.8969	2.1194	2.8732	3.2373
C4	1.5205	2.2070	2.1738		1.0937	1.0947	1.5308	2.1837	2.1918	2.4619	3.5979	2.6846
H5	2.1846	2.6953	2.4581	1.0937		1.7675	2.1743	2.4418	2.6617	3.4193	4.5233	3.6609
H6	2.1513	2.4498	3.0605	1.0947	1.7675		2.1555	3.0601	2.4118	2.8526	3.8657	3.0281
C7	2.4544	3.4261	2.8522	1.5308	2.1743	2.1555		1.0937	1.0913	2.6342	3.8144	1.8229
H8	2.8713	3.9218	2.8475	2.1837	2.4418	3.0601	1.0937		1.7722	3.1563	4.2897	2.4158
H9	3.4052	4.2681	3.8969	2.1918	2.6617	2.4118	1.0913	1.7722		3.5414	4.6858	2.4131
C10	1.5221	2.1385	2.1194	2.4619	3.4193	2.8526	2.6342	3.1563	3.5414		1.2004	1.8007
O11	2.4345	2.6511	2.8732	3.5979	4.5233	3.8657	3.8144	4.2897	4.6858	1.2004		2.6609
S12	2.7254	3.6099	3.2373	2.6846	3.6609	3.0281	1.8229	2.4158	2.4131	1.8007	2.6609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.347	C1	C4	H6	109.620
C1	C4	C7	107.101	C1	C10	O11	126.407
C1	C10	S12	109.927	H2	C1	H3	107.510
H2	C1	C4	114.295	H2	C1	C10	108.663
H3	C1	C4	111.214	H3	C1	C10	106.862
C4	C1	C10	108.024	C4	C7	H8	111.524
C4	C7	H9	112.333	C4	C7	S12	106.023
H5	C4	H6	107.735	H5	C4	C7	110.779
H6	C4	C7	109.232	C7	S12	C10	93.260
H8	C7	H9	108.400	H8	C7	S12	109.284
H9	C7	S12	109.211	O11	C10	S12	123.662

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	-0.394
2	H	0.218
3	H	0.213
4	C	-0.356
5	H	0.192
6	H	0.200
7	C	-0.507
8	H	0.213
9	H	0.218
10	C	0.271
11	O	-0.428
12	S	0.159

	x	y	z	Total
	3.717	1.861	0.394	4.175
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>	177.890
(<r²>)^1/2	13.338

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)