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	hartrees
Energy at 0K	-627.755380
Energy at 298.15K	-627.762678
HF Energy	-627.220645
Nuclear repulsion energy	280.048562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3060	11.28
2	A	3154	3044	2.93
3	A	3124	3016	10.75
4	A	3084	2977	30.04
5	A	3073	2966	14.11
6	A	3042	2936	9.95
7	A	1594	1538	94.72
8	A	1509	1456	2.61
9	A	1484	1432	15.24
10	A	1481	1430	7.09
11	A	1360	1313	11.44
12	A	1342	1295	8.03
13	A	1289	1245	14.12
14	A	1236	1193	7.54
15	A	1190	1149	1.05
16	A	1148	1108	56.54
17	A	1116	1077	3.47
18	A	1011	976	0.48
19	A	1009	974	13.32
20	A	909	877	7.37
21	A	864	834	0.48
22	A	754	728	0.40
23	A	714	690	5.44
24	A	637	615	0.40
25	A	551	532	2.22
26	A	467	451	4.56
27	A	432	417	0.02
28	A	415	401	8.62
29	A	175	169	1.77
30	A	59	57	12.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.192	-0.097	-0.018
C2	-0.545	1.292	-0.242
H3	-1.166	2.073	0.230
H4	-0.520	1.470	-1.335
C5	0.904	1.250	0.314
H6	0.926	1.380	1.408
H7	1.566	1.984	-0.169
C8	-0.156	-1.250	0.120
S9	1.577	-0.498	-0.124
H10	-0.341	-2.013	-0.652
O11	-2.441	-0.300	0.041
H12	-0.243	-1.704	1.121

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5489	2.1838	2.1545	2.5141	2.9499	3.4586	1.5565	2.8006	2.1904	1.2662	2.1866
C2	1.5489		1.1036	1.1076	1.5530	2.2128	2.2226	2.5969	2.7792	3.3365	2.4919	3.3055
H3	2.1838	1.1036		1.7974	2.2292	2.4991	2.7624	3.4743	3.7763	4.2602	2.7000	3.9884
H4	2.1545	1.1076	1.7974		2.1907	3.1029	2.4447	3.1061	3.1213	3.5535	2.9522	4.0229
C5	2.5141	1.5530	2.2292	2.1907		1.1018	1.1002	2.7223	1.9241	3.6238	3.6968	3.2699
H6	2.9499	2.2128	2.4991	3.1029	1.1018		1.8067	3.1213	2.5093	4.1665	4.0032	3.3099
H7	3.4586	2.2226	2.7624	2.4447	1.1002	1.8067		3.6750	2.4828	4.4547	4.6168	4.3055
C8	1.5565	2.5969	3.4743	3.1061	2.7223	3.1213	3.6750		1.9045	1.1015	2.4759	1.1027
S9	2.8006	2.7792	3.7763	3.1213	1.9241	2.5093	2.4828	1.9045		2.5006	4.0264	2.5130
H10	2.1904	3.3365	4.2602	3.5535	3.6238	4.1665	4.4547	1.1015	2.5006		2.7971	1.8030
O11	1.2662	2.4919	2.7000	2.9522	3.6968	4.0032	4.6168	2.4759	4.0264	2.7971		2.8228
H12	2.1866	3.3055	3.9884	4.0229	3.2699	3.3099	4.3055	1.1027	2.5130	1.8030	2.8228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.695	C1	C2	H4	107.225
C1	C2	C5	108.293	C1	C8	S9	107.607
C1	C8	H10	109.801	C1	C8	H12	109.446
C2	C1	C8	113.495	C2	C1	O11	124.242
C2	C5	H6	111.796	C2	C5	H7	112.680
C2	C5	S9	105.629	H3	C2	H4	108.749
H3	C2	C5	113.003	H4	C2	C5	109.716
C5	S9	C8	90.636	H6	C5	H7	110.264
H6	C5	S9	109.007	H7	C5	S9	107.198
C8	C1	O11	122.260	S9	C8	H10	109.673
S9	C8	H12	110.515	H10	C8	H12	109.768

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

using model chemistry: MP2/SDD

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

using model chemistry: MP2/SDD

States and conformations

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