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	hartrees
Energy at 0K	-628.485129
Energy at 298.15K	-628.492663
HF Energy	-627.407264
Nuclear repulsion energy	289.580235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3014	5.57
2	A	3174	3006	0.55
3	A	3165	2997	5.52
4	A	3105	2941	22.78
5	A	3094	2930	13.28
6	A	3093	2930	4.83
7	A	1799	1704	148.45
8	A	1525	1444	4.21
9	A	1484	1405	10.35
10	A	1482	1404	10.98
11	A	1342	1271	10.02
12	A	1334	1263	15.02
13	A	1269	1202	26.79
14	A	1246	1180	3.56
15	A	1192	1129	5.36
16	A	1173	1111	50.82
17	A	1140	1080	7.09
18	A	1027	973	8.68
19	A	1006	953	1.98
20	A	900	852	9.68
21	A	863	817	1.10
22	A	817	774	0.75
23	A	750	711	5.89
24	A	709	672	0.60
25	A	565	535	3.22
26	A	495	469	4.49
27	A	451	427	3.76
28	A	432	409	4.43
29	A	212	201	2.11
30	A	67	64	10.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.170	-0.083	-0.015
C2	-0.505	1.272	-0.216
H3	-1.113	2.049	0.253
H4	-0.479	1.460	-1.296
C5	0.911	1.168	0.327
H6	0.926	1.266	1.416
H7	1.585	1.912	-0.100
C8	-0.133	-1.196	0.179
S9	1.496	-0.488	-0.163
H10	-0.357	-2.021	-0.500
O11	-2.364	-0.282	-0.003
H12	-0.210	-1.564	1.207

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5224	2.1500	2.1209	2.4523	2.8743	3.4024	1.5328	2.7001	2.1560	1.2106	2.1459
C2	1.5224		1.0925	1.0959	1.5209	2.1714	2.1895	2.5265	2.6654	3.3079	2.4316	3.1863
H3	2.1500	1.0925		1.7740	2.2085	2.4749	2.7243	3.3905	3.6626	4.2073	2.6581	3.8442
H4	2.1209	1.0959	1.7740		2.1566	3.0603	2.4277	3.0570	2.9961	3.5724	2.8735	3.9340
C5	2.4523	1.5209	2.2085	2.1566		1.0932	1.0906	2.5889	1.8236	3.5304	3.5970	3.0816
H6	2.8743	2.1714	2.4749	3.0603	1.0932		1.7746	2.9519	2.4275	4.0149	3.9033	3.0566
H7	3.4024	2.1895	2.7243	2.4277	1.0906	1.7746		3.5620	2.4022	4.4042	4.5184	4.1245
C8	1.5328	2.5265	3.3905	3.0570	2.5889	2.9519	3.5620		1.8087	1.0912	2.4174	1.0948
S9	2.7001	2.6654	3.6626	2.9961	1.8236	2.4275	2.4022	1.8087		2.4284	3.8685	2.4382
H10	2.1560	3.3079	4.2073	3.5724	3.5304	4.0149	4.4042	1.0912	2.4284		2.7010	1.7728
O11	1.2106	2.4316	2.6581	2.8735	3.5970	3.9033	4.5184	2.4174	3.8685	2.7010		2.7829
H12	2.1459	3.1863	3.8442	3.9340	3.0816	3.0566	4.1245	1.0948	2.4382	1.7728	2.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.520	C1	C2	H4	107.077
C1	C2	C5	107.379	C1	C8	S9	107.524
C1	C8	H10	109.346	C1	C8	H12	108.352
C2	C1	C8	111.573	C2	C1	O11	125.292
C2	C5	H6	111.286	C2	C5	H7	112.912
C2	C5	S9	105.323	H3	C2	H4	108.316
H3	C2	C5	114.367	H4	C2	C5	109.942
C5	S9	C8	90.914	H6	C5	H7	108.709
H6	C5	S9	110.126	H7	C5	S9	108.401
C8	C1	O11	123.135	S9	C8	H10	111.315
S9	C8	H12	111.859	H10	C8	H12	108.379

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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