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	hartrees
Energy at 0K	-555.667794
Energy at 298.15K	-555.678460
HF Energy	-554.833569
Nuclear repulsion energy	242.341415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3042	4.19
2	A	3211	3033	4.38
3	A	3206	3028	15.67
4	A	3204	3027	7.42
5	A	3193	3016	16.99
6	A	3187	3010	9.21
7	A	3109	2936	8.96
8	A	3104	2932	19.32
9	A	3100	2928	12.68
10	A	3097	2925	13.86
11	A	1537	1452	7.03
12	A	1527	1443	4.03
13	A	1518	1433	10.09
14	A	1514	1430	2.16
15	A	1508	1424	2.89
16	A	1496	1413	8.03
17	A	1433	1353	4.66
18	A	1415	1337	5.93
19	A	1378	1301	2.65
20	A	1357	1282	1.48
21	A	1293	1221	29.44
22	A	1200	1133	8.97
23	A	1160	1096	0.74
24	A	1090	1030	2.66
25	A	995	940	6.67
26	A	986	931	3.43
27	A	976	922	1.09
28	A	940	888	1.45
29	A	922	871	0.80
30	A	764	722	0.77
31	A	671	634	1.29
32	A	424	400	0.64
33	A	351	332	0.52
34	A	336	317	0.28
35	A	267	252	0.12
36	A	243	230	0.06
37	A	217	205	0.43
38	A	170	161	0.51
39	A	70	66	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.062	0.372	0.265
S2	0.748	-0.735	-0.292
C3	-0.708	0.126	0.376
C4	-0.920	1.496	-0.257
C5	-1.911	-0.782	0.135
H6	3.007	-0.128	0.055
H7	2.046	1.324	-0.264
H8	1.989	0.544	1.340
H9	-0.550	0.237	1.453
H10	-0.075	2.164	-0.081
H11	-1.774	-1.755	0.609
H12	-1.058	1.396	-1.335
H13	-1.810	1.970	0.165
H14	-2.814	-0.322	0.542
H15	-2.062	-0.938	-0.935

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8063	2.7832	3.2291	4.1387	1.0898	1.0892	1.0908	2.8721	2.8102	4.4000	3.6530	4.1902	4.9323	4.4903
S2	1.8063		1.8190	2.7863	2.6930	2.3652	2.4340	2.4167	2.3818	3.0209	2.8658	2.9821	3.7514	3.6810	2.8898
C3	2.7832	1.8190		1.5238	1.5261	3.7380	3.0706	2.8953	1.0948	2.1816	2.1753	2.1588	2.1584	2.1589	2.1642
C4	3.2291	2.7863	1.5238		2.5156	4.2611	2.9707	3.4528	2.1562	1.0904	3.4719	1.0916	1.0934	2.7443	2.7736
C5	4.1387	2.6930	1.5261	2.5156		4.9618	4.4997	4.2919	2.1512	3.4775	1.0906	2.7627	2.7545	1.0920	1.0922
H6	1.0898	2.3652	3.7380	4.2611	4.9618		1.7699	1.7712	3.8390	3.8433	5.0813	4.5588	5.2557	5.8444	5.2283
H7	1.0892	2.4340	3.0706	2.9707	4.4997	1.7699		1.7847	3.2967	2.2888	4.9836	3.2844	3.9336	5.1935	4.7371
H8	1.0908	2.4167	2.8953	3.4528	4.2919	1.7712	1.7847		2.5601	2.9845	4.4709	4.1438	4.2254	4.9455	4.8772
H9	2.8721	2.3818	1.0948	2.1562	2.1512	3.8390	3.2967	2.5601		2.5086	2.4864	3.0623	2.5009	2.5039	3.0614
H10	2.8102	3.0209	2.1816	1.0904	3.4775	3.8433	2.2888	2.9845	2.5086		4.3268	1.7684	1.7630	3.7503	3.7812
H11	4.4000	2.8658	2.1753	3.4719	1.0906	5.0813	4.9836	4.4709	2.4864	4.3268		3.7710	3.7522	1.7718	1.7699
H12	3.6530	2.9821	2.1588	1.0916	2.7627	4.5588	3.2844	4.1438	3.0623	1.7684	3.7710		1.7736	3.0909	2.5721
H13	4.1902	3.7514	2.1584	1.0934	2.7545	5.2557	3.9336	4.2254	2.5009	1.7630	3.7522	1.7736		2.5304	3.1198
H14	4.9323	3.6810	2.1589	2.7443	1.0920	5.8444	5.1935	4.9455	2.5039	3.7503	1.7718	3.0909	2.5304		1.7678
H15	4.4903	2.8898	2.1642	2.7736	1.0922	5.2283	4.7371	4.8772	3.0614	3.7812	1.7699	2.5721	3.1198	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.299	S2	C1	H6	106.894
S2	C1	H7	112.024	S2	C1	H8	110.624
S2	C3	C4	112.626	S2	C3	C5	106.907
S2	C3	H9	107.020	C3	C4	H10	112.070
C3	C4	H12	110.167	C3	C4	H13	110.020
C3	C5	H11	111.387	C3	C5	H14	109.993
C3	C5	H15	110.404	C4	C3	C5	111.143
C4	C3	H9	109.770	C5	C3	H9	109.221
H6	C1	H7	108.634	H6	C1	H8	108.637
H7	C1	H8	109.908	H10	C4	H12	108.286
H10	C4	H13	107.671	H11	C5	H14	108.543
H11	C5	H15	108.360	H12	C4	H13	108.522
H14	C5	H15	108.064

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

using model chemistry: MP2/6-31G(2df,p)

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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)