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	hartrees
Energy at 0K	-629.328119
Energy at 298.15K	-629.335730
Nuclear repulsion energy	291.203430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3017	10.30
2	A	3142	3006	7.56
3	A	3125	2990	16.95
4	A	3087	2953	18.91
5	A	3076	2943	22.97
6	A	3057	2925	6.65
7	A	1846	1766	356.82
8	A	1523	1457	0.37
9	A	1508	1442	6.55
10	A	1481	1416	7.73
11	A	1375	1315	0.44
12	A	1327	1270	6.03
13	A	1321	1264	6.35
14	A	1260	1205	2.44
15	A	1202	1150	1.55
16	A	1129	1080	7.84
17	A	1081	1035	58.34
18	A	1044	998	4.82
19	A	1041	996	49.63
20	A	932	892	9.54
21	A	880	842	8.04
22	A	846	810	15.02
23	A	706	675	2.22
24	A	632	604	37.44
25	A	602	576	11.38
26	A	483	462	0.97
27	A	477	456	1.96
28	A	401	384	3.17
29	A	228	218	1.50
30	A	131	125	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.124	1.419	0.189
H2	-0.586	2.253	-0.348
H3	-0.132	1.671	1.259
C4	1.280	1.069	-0.287
H5	2.033	1.767	0.094
H6	1.317	1.103	-1.382
C7	1.576	-0.359	0.185
H8	1.861	-0.383	1.242
H9	2.371	-0.832	-0.398
C10	-1.004	0.184	0.019
O11	-2.204	0.167	-0.054
S12	0.025	-1.299	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0937	1.0995	1.5228	2.1877	2.1546	2.4602	2.8809	3.4112	1.5254	2.4399	2.7318
H2	1.0937		1.7683	2.2097	2.6999	2.4512	3.4320	3.9324	4.2732	2.1421	2.6567	3.6170
H3	1.0995	1.7683		2.1776	2.4605	3.0648	2.8620	2.8620	3.9079	2.1234	2.8778	3.2462
C4	1.5228	2.2097	2.1776		1.0955	1.0963	1.5333	2.1876	2.1953	2.4679	3.6065	2.6913
H5	2.1877	2.6999	2.4605	1.0955		1.7697	2.1771	2.4441	2.6671	3.4258	4.5323	3.6680
H6	2.1546	2.4512	3.0648	1.0963	1.7697		2.1589	3.0645	2.4139	2.8621	3.8779	3.0390
C7	2.4602	3.4320	2.8620	1.5333	2.1771	2.1589		1.0953	1.0929	2.6416	3.8242	1.8275
H8	2.8809	3.9324	2.8620	2.1876	2.4441	3.0645	1.0953		1.7747	3.1664	4.3024	2.4204
H9	3.4112	4.2732	3.9079	2.1953	2.6671	2.4139	1.0929	1.7747		3.5488	4.6955	2.4178
C10	1.5254	2.1421	2.1234	2.4679	3.4258	2.8621	2.6416	3.1664	3.5488		1.2029	1.8063
O11	2.4399	2.6567	2.8778	3.6065	4.5323	3.8779	3.8242	4.3024	4.6955	1.2029		2.6684
S12	2.7318	3.6170	3.2462	2.6913	3.6680	3.0390	1.8275	2.4204	2.4178	1.8063	2.6684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.316	C1	C4	H6	109.627
C1	C4	C7	107.222	C1	C10	O11	126.426
C1	C10	S12	109.876	H2	C1	H3	107.461
H2	C1	C4	114.243	H2	C1	C10	108.627
H3	C1	C4	111.258	H3	C1	C10	106.861
C4	C1	C10	108.120	C4	C7	H8	111.567
C4	C7	H9	112.338	C4	C7	S12	106.081
H5	C4	H6	107.688	H5	C4	C7	110.723
H6	C4	C7	109.239	C7	S12	C10	93.263
H8	C7	H9	108.386	H8	C7	S12	109.232
H9	C7	S12	109.169	O11	C10	S12	123.695

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-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	ESP
1	C	-0.385	-0.180
2	H	0.214	0.095
3	H	0.209	0.104
4	C	-0.347	-0.101
5	H	0.187	0.070
6	H	0.196	0.080
7	C	-0.496	-0.193
8	H	0.209	0.124
9	H	0.213	0.143
10	C	0.268	0.442
11	O	-0.423	-0.399
12	S	0.154	-0.185

	x	y	z	Total
	3.694	1.860	0.390	4.154
CHELPG
AIM
ESP	3.694	1.891	0.423	4.171

	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>	178.617
(<r²>)^1/2	13.365

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

using model chemistry: B3PW91/6-31G*

States and conformations

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