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	hartrees
Energy at 0K	-38.329973
Energy at 298.15K	-38.340564
HF Energy	-37.706595
Nuclear repulsion energy	104.270731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3042	15.33
2	A	3195	3033	15.10
3	A	3191	3029	45.24
4	A	3188	3027	19.62
5	A	3179	3018	39.20
6	A	3171	3011	21.98
7	A	3108	2951	23.05
8	A	3087	2931	39.22
9	A	3080	2925	30.49
10	A	3078	2922	28.69
11	A	1535	1457	10.52
12	A	1525	1448	4.45
13	A	1516	1440	10.10
14	A	1514	1437	2.11
15	A	1505	1429	2.56
16	A	1491	1415	10.87
17	A	1448	1375	6.56
18	A	1436	1363	7.04
19	A	1401	1330	3.27
20	A	1362	1293	0.95
21	A	1316	1250	34.66
22	A	1209	1147	9.46
23	A	1167	1108	1.14
24	A	1103	1048	4.85
25	A	1004	954	9.23
26	A	995	945	4.89
27	A	983	933	0.78
28	A	946	898	1.63
29	A	926	879	1.01
30	A	763	724	1.12
31	A	672	638	1.62
32	A	426	405	0.69
33	A	351	333	0.46
34	A	337	320	0.31
35	A	267	253	0.06
36	A	239	227	0.05
37	A	213	203	0.56
38	A	157	149	0.78
39	A	61	58	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.086	0.372	0.296
S2	0.762	-0.727	-0.320
C3	-0.712	0.125	0.373
C4	-0.952	1.508	-0.268
C5	-1.925	-0.807	0.160
H6	3.041	-0.148	0.116
H7	2.104	1.339	-0.235
H8	1.974	0.543	1.381
H9	-0.539	0.246	1.460
H10	-0.094	2.186	-0.115
H11	-1.770	-1.781	0.654
H12	-1.121	1.400	-1.354
H13	-1.844	1.982	0.184
H14	-2.834	-0.338	0.580
H15	-2.094	-0.982	-0.918

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8277	2.8097	3.2917	4.1828	1.1026	1.1024	1.1039	2.8740	2.8655	4.4311	3.7498	4.2483	4.9788	4.5587
S2	1.8277		1.8386	2.8177	2.7309	2.3910	2.4647	2.4440	2.4101	3.0436	2.9106	3.0236	3.7934	3.7274	2.9297
C3	2.8097	1.8386		1.5437	1.5444	3.7715	3.1257	2.8986	1.1070	2.2064	2.1981	2.1858	2.1834	2.1817	2.1920
C4	3.2917	2.8177	1.5437		2.5473	4.3398	3.0603	3.4941	2.1795	1.1035	3.5128	1.1045	1.1071	2.7697	2.8159
C5	4.1828	2.7309	1.5444	2.5473		5.0095	4.5812	4.3026	2.1728	3.5189	1.1036	2.7941	2.7902	1.1055	1.1050
H6	1.1026	2.3910	3.7715	4.3398	5.0095		1.7925	1.7933	3.8439	3.9157	5.1089	4.6776	5.3299	5.8960	5.3042
H7	1.1024	2.4647	3.1257	3.0603	4.5812	1.7925		1.8054	3.3239	2.3586	5.0525	3.4138	4.0217	5.2777	4.8450
H8	1.1039	2.4440	2.8986	3.4941	4.3026	1.7933	1.8054		2.5312	3.0355	4.4662	4.2178	4.2518	4.9527	4.9152
H9	2.8740	2.4101	1.1070	2.1795	2.1728	3.8439	3.3239	2.5312		2.5383	2.5053	3.0968	2.5190	2.5264	3.0958
H10	2.8655	3.0436	2.2064	1.1035	3.5189	3.9157	2.3586	3.0355	2.5383		4.3747	1.7905	1.7869	3.7895	3.8314
H11	4.4311	2.9106	2.1981	3.5128	1.1036	5.1089	5.0525	4.4662	2.5053	4.3747		3.8174	3.7933	1.7941	1.7931
H12	3.7498	3.0236	2.1858	1.1045	2.7941	4.6776	3.4138	4.2178	3.0968	1.7905	3.8174		1.7971	3.1140	2.6097
H13	4.2483	3.7934	2.1834	1.1071	2.7902	5.3299	4.0217	4.2518	2.5190	1.7869	3.7933	1.7971		2.5536	3.1725
H14	4.9788	3.7274	2.1817	2.7697	1.1055	5.8960	5.2777	4.9527	2.5264	3.7895	1.7941	3.1140	2.5536		1.7906
H15	4.5587	2.9297	2.1920	2.8159	1.1050	5.3042	4.8450	4.9152	3.0958	3.8314	1.7931	2.6097	3.1725	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.057	S2	C1	H6	106.739
S2	C1	H7	112.146	S2	C1	H8	110.517
S2	C3	C4	112.542	S2	C3	C5	107.337
S2	C3	H9	107.187	C3	C4	H10	111.841
C3	C4	H12	110.153	C3	C4	H13	109.817
C3	C5	H11	111.124	C3	C5	H14	109.724
C3	C5	H15	110.554	C4	C3	C5	111.155
C4	C3	H9	109.522	C5	C3	H9	108.955
H6	C1	H7	108.765	H6	C1	H8	108.727
H7	C1	H8	109.831	H10	C4	H12	108.375
H10	C4	H13	107.870	H11	C5	H14	108.610
H11	C5	H15	108.553	H12	C4	H13	108.700
H14	C5	H15	108.200

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

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

using model chemistry: MP2/CEP-31G*

States and conformations

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