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	hartrees
Energy at 0K	-629.351656
Energy at 298.15K	-629.358810
Nuclear repulsion energy	285.184952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3038	7.00
2	A	3038	3022	1.90
3	A	3024	3007	12.67
4	A	2986	2970	24.16
5	A	2970	2954	15.69
6	A	2962	2946	5.42
7	A	1755	1746	179.80
8	A	1450	1442	0.67
9	A	1404	1396	4.85
10	A	1400	1393	7.95
11	A	1258	1252	3.81
12	A	1248	1241	18.71
13	A	1179	1173	2.99
14	A	1167	1161	21.70
15	A	1120	1114	1.42
16	A	1069	1063	56.05
17	A	1048	1042	5.23
18	A	965	960	9.69
19	A	943	938	0.35
20	A	838	834	6.03
21	A	793	789	1.68
22	A	735	731	0.43
23	A	690	686	6.56
24	A	633	629	1.17
25	A	537	534	4.13
26	A	468	466	3.69
27	A	423	421	1.79
28	A	415	413	5.20
29	A	173	172	1.99
30	A	56	56	9.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.192	-0.088	-0.013
C2	-0.525	1.290	-0.205
H3	-1.126	2.062	0.297
H4	-0.548	1.503	-1.288
C5	0.926	1.215	0.291
H6	0.993	1.370	1.378
H7	1.594	1.929	-0.206
C8	-0.147	-1.226	0.141
S9	1.526	-0.503	-0.134
H10	-0.348	-2.021	-0.589
O11	-2.389	-0.286	0.015
H12	-0.243	-1.658	1.151

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5428	2.1736	2.1384	2.5057	2.9729	3.4454	1.5523	2.7523	2.1866	1.2139	2.1727
C2	1.5428		1.1001	1.1045	1.5351	2.1949	2.2135	2.5668	2.7247	3.3379	2.4510	3.2570
H3	2.1736	1.1001		1.7781	2.2200	2.4778	2.7697	3.4339	3.7147	4.2504	2.6813	3.9180
H4	2.1384	1.1045	1.7781		2.1791	3.0826	2.4371	3.1061	3.1069	3.5984	2.8794	4.0043
C5	2.5057	1.5351	2.2200	2.1791		1.1002	1.0969	2.6706	1.8689	3.5880	3.6500	3.2195
H6	2.9729	2.1949	2.4778	3.0826	1.1002		1.7847	3.0931	2.4656	4.1436	4.0054	3.2790
H7	3.4454	2.2135	2.7697	2.4371	1.0969	1.7847		3.6200	2.4338	4.4187	4.5635	4.2530
C8	1.5523	2.5668	3.4339	3.1061	2.6706	3.0931	3.6200		1.8434	1.0986	2.4346	1.1025
S9	2.7523	2.7247	3.7147	3.1069	1.8689	2.4656	2.4338	1.8434		2.4546	3.9244	2.4734
H10	2.1866	3.3379	4.2504	3.5984	3.5880	4.1436	4.4187	1.0986	2.4546		2.7466	1.7801
O11	1.2139	2.4510	2.6813	2.8794	3.6500	4.0054	4.5635	2.4346	3.9244	2.7466		2.7893
H12	2.1727	3.2570	3.9180	4.0043	3.2195	3.2790	4.2530	1.1025	2.4734	1.7801	2.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.515	C1	C2	H4	106.581
C1	C2	C5	108.991	C1	C8	S9	107.992
C1	C8	H10	109.967	C1	C8	H12	108.667
C2	C1	C8	112.057	C2	C1	O11	125.096
C2	C5	H6	111.724	C2	C5	H7	113.439
C2	C5	S9	105.925	H3	C2	H4	107.518
H3	C2	C5	113.769	H4	C2	C5	110.216
C5	S9	C8	92.005	H6	C5	H7	108.633
H6	C5	S9	109.544	H7	C5	S9	107.415
C8	C1	O11	122.847	S9	C8	H10	110.529
S9	C8	H12	111.721	H10	C8	H12	107.947

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.370
2	C	-0.274
3	H	0.117
4	H	0.132
5	C	-0.179
6	H	0.119
7	H	0.122
8	C	-0.263
9	S	-0.165
10	H	0.142
11	O	-0.259
12	H	0.137

	x	y	z	Total
	0.811	1.268	0.325	1.540
CHELPG
AIM
ESP

	x	y	z
x	10.570	0.036	-0.176
y	0.036	9.727	0.017
z	-0.176	0.017	6.931

<r²>	189.422
(<r²>)^1/2	13.763

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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