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	hartrees
Energy at 0K	-555.831624
Energy at 298.15K	-555.823195
Nuclear repulsion energy	240.875057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3302	14.60
2	A	3293	3293	17.31
3	A	3277	3277	49.45
4	A	3274	3274	27.31
5	A	3260	3260	63.87
6	A	3252	3252	8.53
7	A	3213	3213	12.63
8	A	3207	3207	31.23
9	A	3193	3193	38.64
10	A	3186	3186	25.31
11	A	1645	1645	6.45
12	A	1637	1637	3.06
13	A	1627	1627	7.86
14	A	1625	1625	1.57
15	A	1620	1620	3.34
16	A	1608	1608	8.15
17	A	1559	1559	2.89
18	A	1545	1545	3.31
19	A	1504	1504	5.42
20	A	1470	1470	1.41
21	A	1412	1412	39.34
22	A	1288	1288	9.43
23	A	1222	1222	1.54
24	A	1176	1176	2.82
25	A	1071	1071	6.39
26	A	1063	1063	2.50
27	A	1038	1038	0.21
28	A	1011	1011	0.94
29	A	955	955	1.39
30	A	791	791	2.10
31	A	694	694	3.34
32	A	454	454	1.08
33	A	372	372	0.66
34	A	356	356	0.45
35	A	274	274	0.06
36	A	247	247	0.02
37	A	222	222	0.40
38	A	179	179	0.56
39	A	69	69	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.101	0.361	0.298
S2	0.768	-0.695	-0.325
C3	-0.720	0.120	0.364
C4	-0.991	1.492	-0.256
C5	-1.904	-0.828	0.162
H6	3.036	-0.121	0.032
H7	2.083	1.349	-0.150
H8	2.054	0.450	1.380
H9	-0.548	0.238	1.432
H10	-0.164	2.180	-0.102
H11	-1.734	-1.785	0.649
H12	-1.162	1.405	-1.326
H13	-1.876	1.937	0.197
H14	-2.808	-0.389	0.580
H15	-2.081	-1.012	-0.896

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8116	2.8317	3.3383	4.1804	1.0852	1.0846	1.0860	2.8837	2.9317	4.4081	3.7918	4.2791	4.9739	4.5611
S2	1.8116		1.8309	2.8071	2.7194	2.3665	2.4366	2.4235	2.3851	3.0300	2.8971	3.0227	3.7672	3.7013	2.9230
C3	2.8317	1.8309		1.5298	1.5309	3.7778	3.1031	2.9724	1.0879	2.1836	2.1765	2.1689	2.1605	2.1604	2.1734
C4	3.3383	2.8071	1.5298		2.5285	4.3471	3.0790	3.6102	2.1491	1.0866	3.4794	1.0873	1.0896	2.7460	2.8051
C5	4.1804	2.7194	1.5309	2.5285		4.9921	4.5537	4.3344	2.1423	3.4853	1.0864	2.7843	2.7661	1.0884	1.0882
H6	1.0852	2.3665	3.7778	4.3471	4.9921		1.7609	1.7627	3.8641	3.9430	5.0887	4.6687	5.3282	5.8755	5.2763
H7	1.0846	2.4366	3.1031	3.0790	4.5537	1.7609		1.7744	3.2647	2.3960	5.0023	3.4525	4.0177	5.2418	4.8448
H8	1.0860	2.4235	2.9724	3.6102	4.3344	1.7627	1.7744		2.6112	3.1789	4.4583	4.3105	4.3655	4.9985	4.9416
H9	2.8837	2.3851	1.0879	2.1491	2.1423	3.8641	3.2647	2.6112		2.5042	2.4718	3.0574	2.4856	2.4954	3.0549
H10	2.9317	3.0300	2.1836	1.0866	3.4853	3.9430	2.3960	3.1789	2.5042		4.3293	1.7598	1.7550	3.7492	3.8071
H11	4.4081	2.8971	2.1765	3.4794	1.0864	5.0887	5.0023	4.4583	2.4718	4.3293		3.7946	3.7520	1.7624	1.7617
H12	3.7918	3.0227	2.1689	1.0873	2.7843	4.6687	3.4525	4.3105	3.0574	1.7598	3.7946		1.7644	3.0922	2.6212
H13	4.2791	3.7672	2.1605	1.0896	2.7661	5.3282	4.0177	4.3655	2.4856	1.7550	3.7520	1.7644		2.5355	3.1520
H14	4.9739	3.7013	2.1604	2.7460	1.0884	5.8755	5.2418	4.9985	2.4954	3.7492	1.7624	3.0922	2.5355		1.7593
H15	4.5611	2.9230	2.1734	2.8051	1.0882	5.2763	4.8448	4.9416	3.0549	3.8071	1.7617	2.6212	3.1520	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.044	S2	C1	H6	106.866
S2	C1	H7	112.109	S2	C1	H8	111.030
S2	C3	C4	112.987	S2	C3	C5	107.645
S2	C3	H9	106.819	C3	C4	H10	112.030
C3	C4	H12	110.803	C3	C4	H13	109.998
C3	C5	H11	111.384	C3	C5	H14	109.983
C3	C5	H15	111.027	C4	C3	C5	111.404
C4	C3	H9	109.206	C5	C3	H9	108.593
H6	C1	H7	108.492	H6	C1	H8	108.550
H7	C1	H8	109.663	H10	C4	H12	108.092
H10	C4	H13	107.499	H11	C5	H14	108.264
H11	C5	H15	108.213	H12	C4	H13	108.282
H14	C5	H15	107.854

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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