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	hartrees
Energy at 0K	-628.181962
Energy at 298.15K	-628.189491
HF Energy	-627.337035
Nuclear repulsion energy	289.218153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3021	3.92
2	A	3200	3015	0.27
3	A	3184	3000	4.25
4	A	3133	2952	18.33
5	A	3122	2941	9.71
6	A	3113	2933	3.29
7	A	1807	1702	128.63
8	A	1550	1460	2.98
9	A	1510	1422	6.72
10	A	1508	1420	11.50
11	A	1353	1274	9.74
12	A	1349	1271	13.16
13	A	1278	1204	22.32
14	A	1257	1185	5.12
15	A	1201	1131	11.21
16	A	1189	1120	43.12
17	A	1144	1078	4.70
18	A	1035	976	7.09
19	A	1019	960	1.74
20	A	912	859	6.78
21	A	873	823	0.73
22	A	821	774	0.76
23	A	759	715	5.56
24	A	718	677	0.66
25	A	571	538	3.41
26	A	498	469	4.12
27	A	452	426	3.65
28	A	434	409	5.11
29	A	206	194	2.35
30	A	67	64	10.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.165	-0.082	-0.014
C2	-0.506	1.275	-0.207
H3	-1.106	2.046	0.283
H4	-0.498	1.483	-1.284
C5	0.918	1.171	0.318
H6	0.948	1.283	1.406
H7	1.588	1.910	-0.124
C8	-0.136	-1.198	0.182
S9	1.495	-0.492	-0.162
H10	-0.359	-2.024	-0.497
O11	-2.368	-0.281	-0.009
H12	-0.214	-1.569	1.210

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5205	2.1497	2.1230	2.4527	2.8884	3.3997	1.5306	2.6950	2.1573	1.2201	2.1472
C2	1.5205		1.0934	1.0968	1.5209	2.1717	2.1900	2.5306	2.6698	3.3151	2.4350	3.1903
H3	2.1497	1.0934		1.7726	2.2051	2.4625	2.7282	3.3880	3.6616	4.2113	2.6640	3.8370
H4	2.1230	1.0968	1.7726		2.1601	3.0602	2.4244	3.0770	3.0216	3.5974	2.8704	3.9511
C5	2.4527	1.5209	2.2051	2.1601		1.0939	1.0914	2.5965	1.8250	3.5363	3.6074	3.0957
H6	2.8884	2.1717	2.4625	3.0602	1.0939		1.7730	2.9715	2.4307	4.0333	3.9303	3.0858
H7	3.3997	2.1900	2.7282	2.4244	1.0914	1.7730		3.5675	2.4045	4.4059	4.5243	4.1389
C8	1.5306	2.5306	3.3880	3.0770	2.5965	2.9715	3.5675		1.8098	1.0921	2.4209	1.0956
S9	2.6950	2.6698	3.6616	3.0216	1.8250	2.4307	2.4045	1.8098		2.4285	3.8718	2.4418
H10	2.1573	3.3151	4.2113	3.5974	3.5363	4.0333	4.4059	1.0921	2.4285		2.7038	1.7720
O11	1.2201	2.4350	2.6640	2.8704	3.6074	3.9303	4.5243	2.4209	3.8718	2.7038		2.7893
H12	2.1472	3.1903	3.8370	3.9511	3.0957	3.0858	4.1389	1.0956	2.4418	1.7720	2.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.571	C1	C2	H4	107.311
C1	C2	C5	107.501	C1	C8	S9	107.271
C1	C8	H10	109.550	C1	C8	H12	108.555
C2	C1	C8	112.076	C2	C1	O11	125.013
C2	C5	H6	111.260	C2	C5	H7	112.893
C2	C5	S9	105.506	H3	C2	H4	108.069
H3	C2	C5	114.022	H4	C2	C5	110.167
C5	S9	C8	91.179	H6	C5	H7	108.445
H6	C5	S9	110.239	H7	C5	S9	108.435
C8	C1	O11	122.911	S9	C8	H10	111.205
S9	C8	H12	112.016	H10	C8	H12	108.194

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H6OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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