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	hartrees
Energy at 0K	-624.642856
Energy at 298.15K	-624.650185
HF Energy	-624.099392
Nuclear repulsion energy	281.784497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3071	3.57
2	A	3200	3054	0.63
3	A	3170	3026	5.02
4	A	3147	3004	10.99
5	A	3139	2996	6.15
6	A	3096	2955	2.97
7	A	1657	1582	62.42
8	A	1571	1499	2.70
9	A	1544	1473	9.02
10	A	1534	1465	10.08
11	A	1378	1315	5.10
12	A	1344	1283	15.41
13	A	1280	1222	5.55
14	A	1246	1189	6.93
15	A	1221	1165	0.85
16	A	1141	1089	4.12
17	A	1095	1046	65.13
18	A	1006	960	11.72
19	A	1001	955	5.25
20	A	892	852	7.66
21	A	841	803	2.34
22	A	748	714	0.88
23	A	716	683	6.11
24	A	638	609	1.22
25	A	574	548	1.32
26	A	468	446	3.97
27	A	445	425	1.29
28	A	418	399	4.93
29	A	183	175	1.93
30	A	43	41	9.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.196	-0.108	-0.033
C2	-0.544	1.260	-0.317
H3	-1.191	2.051	0.071
H4	-0.449	1.370	-1.406
C5	0.851	1.261	0.322
H6	0.802	1.389	1.404
H7	1.523	1.997	-0.119
C8	-0.148	-1.253	0.011
S9	1.587	-0.478	-0.065
H10	-0.281	-1.906	-0.855
O11	-2.413	-0.299	0.141
H12	-0.271	-1.829	0.930

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5413	2.1607	2.1502	2.4879	2.8798	3.4393	1.5526	2.8071	2.1782	1.2448	2.1780
C2	1.5413		1.0935	1.0982	1.5344	2.1882	2.2033	2.5646	2.7604	3.2216	2.4770	3.3419
H3	2.1607	1.0935		1.7878	2.2042	2.4869	2.7218	3.4647	3.7586	4.1640	2.6494	4.0783
H4	2.1502	1.0982	1.7878		2.1653	3.0757	2.4373	2.9958	3.0586	3.3258	3.0057	3.9644
C5	2.4879	1.5344	2.2042	2.1653		1.0907	1.0895	2.7232	1.9270	3.5631	3.6228	3.3434
H6	2.8798	2.1882	2.4869	3.0757	1.0907		1.7917	3.1338	2.5017	4.1385	3.8443	3.4248
H7	3.4393	2.2033	2.7218	2.4373	1.0895	1.7917		3.6566	2.4757	4.3620	4.5645	4.3539
C8	1.5526	2.5646	3.4647	2.9958	2.7232	3.1338	3.6566		1.9019	1.0922	2.4611	1.0915
S9	2.8071	2.7604	3.7586	3.0586	1.9270	2.5017	2.4757	1.9019		2.4803	4.0093	2.5039
H10	2.1782	3.2216	4.1640	3.3258	3.5631	4.1385	4.3620	1.0922	2.4803		2.8494	1.7859
O11	1.2448	2.4770	2.6494	3.0057	3.6228	3.8443	4.5645	2.4611	4.0093	2.8494		2.7476
H12	2.1780	3.3419	4.0783	3.9644	3.3434	3.4248	4.3539	1.0915	2.5039	1.7859	2.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	108.995	C1	C2	H4	107.922
C1	C2	C5	107.975	C1	C8	S9	108.277
C1	C8	H10	109.666	C1	C8	H12	109.686
C2	C1	C8	111.974	C2	C1	O11	125.174
C2	C5	H6	111.822	C2	C5	H7	113.121
C2	C5	S9	105.219	H3	C2	H4	109.312
H3	C2	C5	112.946	H4	C2	C5	109.559
C5	S9	C8	90.667	H6	C5	H7	110.523
H6	C5	S9	108.808	H7	C5	S9	107.012
C8	C1	O11	122.852	S9	C8	H10	108.844
S9	C8	H12	110.603	H10	C8	H12	109.739

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

using model chemistry: MP2/3-21G

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	0.461	0.627
2	C	-0.483	-0.298
3	H	0.236	0.113
4	H	0.241	0.095
5	C	-0.583	-0.112
6	H	0.229	0.092
7	H	0.237	0.144
8	C	-0.701	-0.185
9	S	0.247	-0.249
10	H	0.256	0.109
11	O	-0.395	-0.444
12	H	0.254	0.109

	x	y	z	Total
	0.326	1.258	-0.097	1.303
CHELPG
AIM
ESP	0.373	1.291	-0.079	1.346

	x	y	z
x	9.209	0.105	-0.306
y	0.105	8.439	0.154
z	-0.306	0.154	5.466

<r²>	194.472
(<r²>)^1/2	13.945

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

using model chemistry: MP2/3-21G

States and conformations

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