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	hartrees
Energy at 0K	-51.851736
Energy at 298.15K	-51.859175
HF Energy	-51.075366
Nuclear repulsion energy	120.179592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3038	13.54
2	A	3193	3032	2.76
3	A	3187	3026	4.87
4	A	3115	2958	31.95
5	A	3108	2951	15.20
6	A	3106	2949	9.43
7	A	1771	1681	159.63
8	A	1519	1443	2.55
9	A	1477	1402	13.03
10	A	1476	1401	6.52
11	A	1336	1268	6.92
12	A	1328	1261	21.59
13	A	1263	1199	33.52
14	A	1245	1182	4.42
15	A	1190	1130	18.15
16	A	1175	1116	18.41
17	A	1121	1065	3.85
18	A	1017	966	7.87
19	A	993	942	2.10
20	A	898	853	7.83
21	A	859	815	0.38
22	A	813	772	1.18
23	A	749	711	6.85
24	A	708	672	1.05
25	A	560	531	3.10
26	A	483	458	3.91
27	A	443	421	3.15
28	A	426	405	5.76
29	A	201	191	1.93
30	A	63	60	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-0.084	-0.020
C2	-0.512	1.288	-0.233
H3	-1.123	2.072	0.246
H4	-0.477	1.474	-1.322
C5	0.918	1.185	0.333
H6	0.923	1.289	1.432
H7	1.602	1.931	-0.103
C8	-0.135	-1.219	0.158
S9	1.516	-0.492	-0.152
H10	-0.351	-2.028	-0.559
O11	-2.396	-0.285	0.016
H12	-0.225	-1.617	1.185

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5396	2.1727	2.1477	2.4739	2.8980	3.4332	1.5509	2.7272	2.1803	1.2360	2.1699
C2	1.5396		1.1034	1.1052	1.5409	2.1978	2.2129	2.5654	2.6998	3.3361	2.4672	3.2457
H3	2.1727	1.1034		1.7986	2.2268	2.4908	2.7506	3.4371	3.7010	4.2490	2.6885	3.9112
H4	2.1477	1.1052	1.7986		2.1835	3.0950	2.4529	3.0917	3.0344	3.5862	2.9269	3.9878
C5	2.4739	1.5409	2.2268	2.1835		1.1040	1.1022	2.6300	1.8451	3.5674	3.6386	3.1434
H6	2.8980	2.1978	2.4908	3.0950	1.1040		1.7971	3.0051	2.4557	4.0726	3.9361	3.1339
H7	3.4332	2.2129	2.7506	2.4529	1.1022	1.7971		3.6066	2.4249	4.4378	4.5723	4.1933
C8	1.5509	2.5654	3.4371	3.0917	2.6300	3.0051	3.6066		1.8309	1.1023	2.4501	1.1050
S9	2.7272	2.6998	3.7010	3.0344	1.8451	2.4557	2.4249	1.8309		2.4519	3.9213	2.4664
H10	2.1803	3.3361	4.2490	3.5862	3.5674	4.0726	4.4378	1.1023	2.4519		2.7481	1.7960
O11	1.2360	2.4672	2.6885	2.9269	3.6386	3.9361	4.5723	2.4501	3.9213	2.7481		2.8026
H12	2.1699	3.2457	3.9112	3.9878	3.1434	3.1339	4.1933	1.1050	2.4664	1.7960	2.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.471	C1	C2	H4	107.452
C1	C2	C5	106.851	C1	C8	S9	107.208
C1	C8	H10	109.357	C1	C8	H12	108.407
C2	C1	C8	112.212	C2	C1	O11	125.108
C2	C5	H6	111.328	C2	C5	H7	112.645
C2	C5	S9	105.403	H3	C2	H4	109.045
H3	C2	C5	113.699	H4	C2	C5	110.124
C5	S9	C8	91.361	H6	C5	H7	109.090
H6	C5	S9	110.209	H7	C5	S9	108.060
C8	C1	O11	122.680	S9	C8	H10	110.972
S9	C8	H12	111.913	H10	C8	H12	108.914

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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