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	hartrees
Energy at 0K	-555.570155
Energy at 298.15K	-555.580884
HF Energy	-554.820240
Nuclear repulsion energy	242.415913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3037	8.43
2	A	3240	3027	9.01
3	A	3236	3024	23.17
4	A	3235	3023	15.78
5	A	3224	3013	27.96
6	A	3218	3007	12.34
7	A	3136	2930	17.62
8	A	3129	2924	24.58
9	A	3129	2924	17.42
10	A	3125	2920	17.67
11	A	1569	1467	6.87
12	A	1560	1458	4.14
13	A	1551	1449	8.92
14	A	1549	1447	2.30
15	A	1542	1441	2.90
16	A	1524	1424	8.62
17	A	1472	1375	3.90
18	A	1454	1359	4.38
19	A	1429	1336	3.79
20	A	1390	1299	1.71
21	A	1340	1252	29.09
22	A	1228	1148	6.94
23	A	1182	1104	1.17
24	A	1120	1047	2.43
25	A	1025	958	5.74
26	A	1014	948	5.05
27	A	998	932	0.55
28	A	961	898	1.15
29	A	936	875	0.73
30	A	774	723	0.61
31	A	679	634	1.12
32	A	436	407	0.75
33	A	359	336	0.55
34	A	345	323	0.27
35	A	272	254	0.07
36	A	247	231	0.04
37	A	222	207	0.41
38	A	166	155	0.56
39	A	62	58	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.061	0.371	0.281
S2	0.754	-0.726	-0.305
C3	-0.709	0.124	0.366
C4	-0.935	1.490	-0.261
C5	-1.907	-0.790	0.150
H6	3.008	-0.119	0.070
H7	2.053	1.333	-0.225
H8	1.987	0.524	1.356
H9	-0.545	0.241	1.440
H10	-0.093	2.160	-0.096
H11	-1.763	-1.753	0.633
H12	-1.086	1.390	-1.335
H13	-1.820	1.957	0.171
H14	-2.804	-0.328	0.560
H15	-2.070	-0.959	-0.913

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8046	2.7821	3.2436	4.1369	1.0866	1.0862	1.0878	2.8557	2.8254	4.3890	3.6814	4.1937	4.9230	4.5020
S2	1.8046		1.8204	2.7871	2.7009	2.3639	2.4354	2.4169	2.3816	3.0152	2.8763	2.9877	3.7487	3.6835	2.8989
C3	2.7821	1.8204		1.5209	1.5227	3.7360	3.0718	2.8991	1.0926	2.1766	2.1695	2.1541	2.1526	2.1522	2.1600
C4	3.2436	2.7871	1.5209		2.5131	4.2709	2.9917	3.4761	2.1469	1.0874	3.4655	1.0884	1.0901	2.7344	2.7780
C5	4.1369	2.7009	1.5227	2.5131		4.9613	4.5086	4.2832	2.1407	3.4715	1.0874	2.7627	2.7486	1.0888	1.0890
H6	1.0866	2.3639	3.7360	4.2709	4.9613		1.7621	1.7630	3.8252	3.8518	5.0745	4.5834	5.2557	5.8360	5.2404
H7	1.0862	2.4354	3.0718	2.9917	4.5086	1.7621		1.7763	3.2734	2.3037	4.9820	3.3296	3.9424	5.1925	4.7674
H8	1.0878	2.4169	2.8991	3.4761	4.2832	1.7630	1.7763		2.5496	3.0185	4.4466	4.1749	4.2363	4.9307	4.8797
H9	2.8557	2.3816	1.0926	2.1469	2.1407	3.8252	3.2734	2.5496		2.4996	2.4721	3.0519	2.4859	2.4900	3.0507
H10	2.8254	3.0152	2.1766	1.0874	3.4715	3.8518	2.3037	3.0185	2.4996		4.3165	1.7635	1.7585	3.7373	3.7821
H11	4.3890	2.8763	2.1695	3.4655	1.0874	5.0745	4.9820	4.4466	2.4721	4.3165		3.7701	3.7395	1.7663	1.7655
H12	3.6814	2.9877	2.1541	1.0884	2.7627	4.5834	3.3296	4.1749	3.0519	1.7635	3.7701		1.7684	3.0814	2.5823
H13	4.1937	3.7487	2.1526	1.0901	2.7486	5.2557	3.9424	4.2363	2.4859	1.7585	3.7395	1.7684		2.5185	3.1217
H14	4.9230	3.6835	2.1522	2.7344	1.0888	5.8360	5.1925	4.9307	2.4900	3.7373	1.7663	3.0814	2.5185		1.7628
H15	4.5020	2.8989	2.1600	2.7780	1.0890	5.2404	4.7674	4.8797	3.0507	3.7821	1.7655	2.5823	3.1217	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.258	S2	C1	H6	107.062
S2	C1	H7	112.417	S2	C1	H8	110.915
S2	C3	C4	112.749	S2	C3	C5	107.454
S2	C3	H9	107.018	C3	C4	H10	112.057
C3	C4	H12	110.184	C3	C4	H13	109.965
C3	C5	H11	111.351	C3	C5	H14	109.892
C3	C5	H15	110.495	C4	C3	C5	111.323
C4	C3	H9	109.366	C5	C3	H9	108.765
H6	C1	H7	108.380	H6	C1	H8	108.341
H7	C1	H8	109.583	H10	C4	H12	108.285
H10	C4	H13	107.720	H11	C5	H14	108.511
H11	C5	H15	108.422	H12	C4	H13	108.529
H14	C5	H15	108.081

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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