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	hartrees
Energy at 0K	-553.808108
Energy at 298.15K	-553.818718
HF Energy	-553.808108
Nuclear repulsion energy	240.920568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3004	9.94
2	A	3140	2974	5.27
3	A	3133	2968	19.45
4	A	3130	2965	3.47
5	A	3120	2955	9.69
6	A	3102	2939	15.08
7	A	3079	2917	5.27
8	A	3058	2896	11.09
9	A	3053	2892	17.93
10	A	3040	2880	12.26
11	A	1574	1491	14.46
12	A	1564	1482	6.87
13	A	1556	1474	7.57
14	A	1553	1471	12.34
15	A	1543	1462	4.37
16	A	1535	1454	14.25
17	A	1472	1394	11.13
18	A	1455	1378	15.70
19	A	1424	1349	1.58
20	A	1378	1305	1.86
21	A	1321	1251	25.05
22	A	1218	1154	10.99
23	A	1149	1088	0.96
24	A	1119	1060	5.58
25	A	1017	963	12.75
26	A	1004	951	7.00
27	A	994	942	0.30
28	A	978	926	3.01
29	A	902	854	1.33
30	A	747	707	0.78
31	A	670	635	1.57
32	A	435	412	0.82
33	A	360	341	0.56
34	A	345	327	0.43
35	A	269	255	0.04
36	A	227	215	0.44
37	A	215	204	0.35
38	A	135	127	0.99
39	A	63	60	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.071	0.373	0.287
S2	0.756	-0.733	-0.311
C3	-0.705	0.125	0.384
C4	-0.931	1.499	-0.270
C5	-1.925	-0.788	0.152
H6	3.027	-0.092	0.032
H7	2.018	1.354	-0.190
H8	2.013	0.485	1.374
H9	-0.541	0.246	1.462
H10	-0.077	2.164	-0.117
H11	-1.783	-1.762	0.629
H12	-1.087	1.370	-1.346
H13	-1.818	1.976	0.164
H14	-2.823	-0.317	0.565
H15	-2.076	-0.941	-0.922

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8192	2.7886	3.2543	4.1629	1.0928	1.0925	1.0940	2.8662	2.8257	4.4188	3.6925	4.2078	4.9494	4.5147
S2	1.8192		1.8314	2.7980	2.7207	2.3849	2.4426	2.4295	2.4043	3.0210	2.8961	2.9822	3.7666	3.7072	2.9044
C3	2.7886	1.8314		1.5380	1.5413	3.7548	3.0426	2.9148	1.0964	2.1918	2.1870	2.1658	2.1707	2.1705	2.1732
C4	3.2543	2.7980	1.5380		2.5285	4.2762	2.9542	3.5208	2.1725	1.0940	3.4877	1.0947	1.0961	2.7515	2.7723
C5	4.1629	2.7207	1.5413	2.5285		5.0018	4.5004	4.3150	2.1680	3.4934	1.0937	2.7575	2.7662	1.0947	1.0956
H6	1.0928	2.3849	3.7548	4.2762	5.0018		1.7766	1.7776	3.8580	3.8395	5.1267	4.5784	5.2688	5.8778	5.2603
H7	1.0925	2.4426	3.0426	2.9542	4.5004	1.7766		1.7886	3.2409	2.2473	4.9831	3.3138	3.9020	5.1765	4.7504
H8	1.0940	2.4295	2.9148	3.5208	4.3150	1.7776	1.7886		2.5663	3.0671	4.4736	4.2178	4.2848	4.9677	4.9014
H9	2.8662	2.4043	1.0964	2.1725	2.1680	3.8580	3.2409	2.5663		2.5272	2.5036	3.0733	2.5117	2.5153	3.0739
H10	2.8257	3.0210	2.1918	1.0940	3.4934	3.8395	2.2473	3.0671	2.5272		4.3454	1.7781	1.7734	3.7632	3.7797
H11	4.4188	2.8961	2.1870	3.4877	1.0937	5.1267	4.9831	4.4736	2.5036	4.3454		3.7678	3.7669	1.7809	1.7798
H12	3.6925	2.9822	2.1658	1.0947	2.7575	4.5784	3.3138	4.2178	3.0733	1.7781	3.7678		1.7830	3.0840	2.5491
H13	4.2078	3.7666	2.1707	1.0961	2.7662	5.2688	3.9020	4.2848	2.5117	1.7734	3.7669	1.7830		2.5357	3.1231
H14	4.9494	3.7072	2.1705	2.7515	1.0947	5.8778	5.1765	4.9677	2.5153	3.7632	1.7809	3.0840	2.5357		1.7775
H15	4.5147	2.9044	2.1732	2.7723	1.0956	5.2603	4.7504	4.9014	3.0739	3.7797	1.7798	2.5491	3.1231	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.610	S2	C1	H6	107.319
S2	C1	H7	111.599	S2	C1	H8	110.531
S2	C3	C4	111.987	S2	C3	C5	107.233
S2	C3	H9	107.749	C3	C4	H10	111.655
C3	C4	H12	109.545	C3	C4	H13	109.853
C3	C5	H11	111.051	C3	C5	H14	109.696
C3	C5	H15	109.852	C4	C3	C5	110.398
C4	C3	H9	109.978	C5	C3	H9	109.402
H6	C1	H7	108.768	H6	C1	H8	108.757
H7	C1	H8	109.780	H10	C4	H12	108.657
H10	C4	H13	108.132	H11	C5	H14	108.930
H11	C5	H15	108.772	H12	C4	H13	108.944
H14	C5	H15	108.489

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.754
2	S	0.177
3	C	-0.435
4	C	-0.552
5	C	-0.561
6	H	0.231
7	H	0.220
8	H	0.217
9	H	0.224
10	H	0.199
11	H	0.214
12	H	0.209
13	H	0.199
14	H	0.204
15	H	0.208

	x	y	z	Total
	-0.289	1.395	0.906	1.688
CHELPG
AIM
ESP

	x	y	z
x	10.154	-0.001	-0.071
y	-0.001	7.897	0.352
z	-0.071	0.352	6.805

<r²>	182.393
(<r²>)^1/2	13.505

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

using model chemistry: M06-2X/3-21G*

States and conformations

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