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	hartrees
Energy at 0K	-628.227729
Energy at 298.15K	-628.235174
HF Energy	-627.370945
Nuclear repulsion energy	287.744114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3033	5.35
2	A	3175	3024	0.63
3	A	3172	3022	4.94
4	A	3101	2954	23.52
5	A	3094	2947	4.98
6	A	3093	2946	11.81
7	A	1802	1716	135.92
8	A	1481	1411	1.95
9	A	1435	1367	7.61
10	A	1433	1365	10.10
11	A	1306	1244	8.37
12	A	1294	1232	20.46
13	A	1223	1165	13.49
14	A	1216	1158	23.18
15	A	1166	1110	20.51
16	A	1153	1098	15.20
17	A	1099	1047	2.73
18	A	1013	965	9.52
19	A	975	929	0.52
20	A	875	833	4.99
21	A	840	800	1.83
22	A	806	768	0.61
23	A	741	706	5.34
24	A	695	662	0.62
25	A	557	531	3.07
26	A	486	463	4.21
27	A	444	423	3.59
28	A	425	405	3.85
29	A	207	197	1.91
30	A	60	57	8.65

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-0.085	-0.019
C2	-0.510	1.275	-0.227
H3	-1.126	2.066	0.229
H4	-0.469	1.450	-1.318
C5	0.907	1.178	0.333
H6	0.911	1.271	1.433
H7	1.594	1.930	-0.085
C8	-0.134	-1.204	0.168
S9	1.510	-0.488	-0.158
H10	-0.349	-2.034	-0.524
O11	-2.377	-0.284	0.008
H12	-0.217	-1.588	1.201

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5300	2.1666	2.1324	2.4630	2.8829	3.4275	1.5414	2.7203	2.1766	1.2165	2.1606
C2	1.5300		1.1017	1.1057	1.5268	2.1855	2.2080	2.5390	2.6814	3.3266	2.4446	3.2131
H3	2.1666	1.1017		1.7907	2.2211	2.4965	2.7416	3.4184	3.6903	4.2407	2.6723	3.8888
H4	2.1324	1.1057	1.7907		2.1666	3.0835	2.4514	3.0605	3.0025	3.5754	2.8996	3.9547
C5	2.4630	1.5268	2.2211	2.1666		1.1042	1.1006	2.6053	1.8381	3.5541	3.6101	3.1096
H6	2.8829	2.1855	2.4965	3.0835	1.1042		1.7902	2.9699	2.4458	4.0425	3.9071	3.0822
H7	3.4275	2.2080	2.7416	2.4514	1.1006	1.7902		3.5881	2.4203	4.4367	4.5481	4.1606
C8	1.5414	2.5390	3.4184	3.0605	2.6053	2.9699	3.5881		1.8221	1.1015	2.4299	1.1054
S9	2.7203	2.6814	3.6903	3.0025	1.8381	2.4458	2.4203	1.8221		2.4454	3.8955	2.4575
H10	2.1766	3.3266	4.2407	3.5754	3.5541	4.0425	4.4367	1.1015	2.4454		2.7305	1.7868
O11	1.2165	2.4446	2.6723	2.8996	3.6101	3.9071	4.5481	2.4299	3.8955	2.7305		2.7907
H12	2.1606	3.2131	3.8888	3.9547	3.1096	3.0822	4.1606	1.1054	2.4575	1.7868	2.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.759	C1	C2	H4	106.902
C1	C2	C5	107.367	C1	C8	S9	107.658
C1	C8	H10	109.765	C1	C8	H12	108.306
C2	C1	C8	111.514	C2	C1	O11	125.377
C2	C5	H6	111.324	C2	C5	H7	113.367
C2	C5	S9	105.293	H3	C2	H4	108.431
H3	C2	C5	114.379	H4	C2	C5	109.750
C5	S9	C8	90.761	H6	C5	H7	108.566
H6	C5	S9	109.933	H7	C5	S9	108.257
C8	C1	O11	123.108	S9	C8	H10	111.121
S9	C8	H12	111.825	H10	C8	H12	108.121

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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