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	hartrees
Energy at 0K	-552.590815
Energy at 298.15K	-552.601547
HF Energy	-552.095769
Nuclear repulsion energy	239.820771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3020	10.85
2	A	3169	3015	13.93
3	A	3167	3013	19.08
4	A	3166	3011	13.64
5	A	3156	3002	26.98
6	A	3149	2996	10.19
7	A	3091	2940	6.24
8	A	3086	2936	22.92
9	A	3082	2932	16.51
10	A	3078	2928	13.67
11	A	1607	1529	10.08
12	A	1599	1522	5.19
13	A	1592	1515	8.75
14	A	1589	1512	5.01
15	A	1585	1508	3.73
16	A	1571	1495	9.71
17	A	1500	1427	6.24
18	A	1483	1411	8.07
19	A	1460	1389	2.36
20	A	1404	1336	2.09
21	A	1354	1288	23.55
22	A	1239	1179	9.87
23	A	1157	1101	1.50
24	A	1135	1080	3.59
25	A	1046	995	7.54
26	A	1039	988	7.81
27	A	1006	957	0.91
28	A	981	934	1.40
29	A	885	842	1.16
30	A	729	694	1.16
31	A	652	620	1.48
32	A	439	418	0.83
33	A	359	342	0.68
34	A	344	327	0.47
35	A	269	256	0.03
36	A	247	235	0.01
37	A	216	206	0.69
38	A	168	159	0.61
39	A	78	74	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.088	0.362	0.324
S2	0.767	-0.703	-0.347
C3	-0.706	0.124	0.376
C4	-0.978	1.500	-0.274
C5	-1.915	-0.826	0.181
H6	3.042	-0.074	0.013
H7	2.022	1.380	-0.067
H8	2.048	0.382	1.417
H9	-0.521	0.251	1.450
H10	-0.127	2.176	-0.151
H11	-1.736	-1.789	0.670
H12	-1.169	1.368	-1.344
H13	-1.857	1.963	0.192
H14	-2.814	-0.369	0.610
H15	-2.087	-0.998	-0.888

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8242	2.8050	3.3250	4.1783	1.0940	1.0929	1.0942	2.8432	2.9023	4.4010	3.7950	4.2598	4.9641	4.5553
S2	1.8242		1.8374	2.8112	2.7365	2.3874	2.4482	2.4351	2.4070	3.0210	2.9119	3.0050	3.7791	3.7214	2.9201
C3	2.8050	1.8374		1.5459	1.5499	3.7712	3.0368	2.9563	1.0972	2.1971	2.1919	2.1725	2.1773	2.1767	2.1822
C4	3.3250	2.8112	1.5459		2.5486	4.3270	3.0105	3.6429	2.1774	1.0947	3.5042	1.0948	1.0971	2.7645	2.8012
C5	4.1783	2.7365	1.5499	2.5486		5.0169	4.5208	4.3242	2.1715	3.5108	1.0944	2.7743	2.7898	1.0959	1.0958
H6	1.0940	2.3874	3.7712	4.3270	5.0169		1.7778	1.7800	3.8552	3.8899	5.1190	4.6531	5.3088	5.8935	5.2891
H7	1.0929	2.4482	3.0368	3.0105	4.5208	1.7778		1.7886	3.1689	2.2935	4.9713	3.4376	3.9317	5.1872	4.8190
H8	1.0942	2.4351	2.9563	3.6429	4.3242	1.7800	1.7886		2.5724	3.2264	4.4263	4.3528	4.3880	4.9853	4.9316
H9	2.8432	2.4070	1.0972	2.1774	2.1715	3.8552	3.1689	2.5724		2.5348	2.4989	3.0779	2.5101	2.5193	3.0786
H10	2.9023	3.0210	2.1971	1.0947	3.5108	3.8899	2.2935	3.2264	2.5348		4.3574	1.7786	1.7770	3.7786	3.8034
H11	4.4010	2.9119	2.1919	3.5042	1.0944	5.1190	4.9713	4.4263	2.4989	4.3574		3.7872	3.7839	1.7834	1.7817
H12	3.7950	3.0050	2.1725	1.0948	2.7743	4.6531	3.4376	4.3528	3.0779	1.7786	3.7872		1.7850	3.0889	2.5789
H13	4.2598	3.7791	2.1773	1.0971	2.7898	5.3088	3.9317	4.3880	2.5101	1.7770	3.7839	1.7850		2.5548	3.1601
H14	4.9641	3.7214	2.1767	2.7645	1.0959	5.8935	5.1872	4.9853	2.5193	3.7786	1.7834	3.0889	2.5548		1.7799
H15	4.5553	2.9201	2.1822	2.8012	1.0958	5.2891	4.8190	4.9316	3.0786	3.8034	1.7817	2.5789	3.1601	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.002	S2	C1	H6	107.122
S2	C1	H7	111.661	S2	C1	H8	110.599
S2	C3	C4	112.096	S2	C3	C5	107.476
S2	C3	H9	107.520	C3	C4	H10	111.470
C3	C4	H12	109.525	C3	C4	H13	109.767
C3	C5	H11	110.801	C3	C5	H14	109.524
C3	C5	H15	109.956	C4	C3	C5	110.825
C4	C3	H9	109.769	C5	C3	H9	109.041
H6	C1	H7	108.766	H6	C1	H8	108.870
H7	C1	H8	109.733	H10	C4	H12	108.648
H10	C4	H13	108.337	H11	C5	H14	109.029
H11	C5	H15	108.882	H12	C4	H13	109.047
H14	C5	H15	108.608

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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