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	hartrees
Energy at 0K	-553.688070
Energy at 298.15K	-553.698319
Nuclear repulsion energy	233.706481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3081	6.32
2	A	3088	3071	15.92
3	A	3056	3039	35.82
4	A	3051	3034	15.12
5	A	3032	3015	27.87
6	A	3023	3007	14.50
7	A	3004	2987	3.86
8	A	3002	2985	21.32
9	A	2973	2957	24.99
10	A	2963	2947	22.07
11	A	1536	1528	7.80
12	A	1529	1520	6.67
13	A	1517	1509	3.47
14	A	1516	1508	5.91
15	A	1507	1498	8.88
16	A	1501	1493	9.44
17	A	1431	1423	5.09
18	A	1415	1407	9.34
19	A	1345	1338	4.21
20	A	1340	1333	1.60
21	A	1252	1246	34.96
22	A	1176	1169	24.80
23	A	1101	1095	1.67
24	A	1066	1060	4.55
25	A	967	961	8.38
26	A	957	952	5.52
27	A	944	939	5.21
28	A	941	935	0.80
29	A	845	841	2.34
30	A	616	612	2.86
31	A	567	564	4.57
32	A	407	405	1.37
33	A	323	321	1.30
34	A	311	309	1.02
35	A	247	246	0.07
36	A	227	226	0.02
37	A	183	182	0.64
38	A	141	140	0.46
39	A	65	64	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.174	0.400	0.357
S2	0.795	-0.726	-0.369
C3	-0.770	0.146	0.390
C4	-1.027	1.502	-0.303
C5	-1.951	-0.838	0.211
H6	3.121	-0.022	-0.006
H7	2.054	1.428	-0.009
H8	2.139	0.363	1.454
H9	-0.547	0.285	1.459
H10	-0.162	2.177	-0.201
H11	-1.749	-1.792	0.722
H12	-1.228	1.347	-1.374
H13	-1.903	1.998	0.156
H14	-2.870	-0.395	0.634
H15	-2.124	-1.038	-0.860

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9231	2.9558	3.4498	4.3092	1.0979	1.0978	1.0984	2.9387	2.9883	4.5090	3.9332	4.3839	5.1135	4.6925
S2	1.9231		1.9458	2.8793	2.8083	2.4573	2.5209	2.5135	2.4835	3.0614	2.9662	3.0659	3.8697	3.8134	2.9756
C3	2.9558	1.9458		1.5443	1.5470	3.9149	3.1275	3.1056	1.1016	2.2010	2.1964	2.1827	2.1834	2.1813	2.1896
C4	3.4498	2.8793	1.5443		2.5676	4.4291	3.0965	3.7959	2.1946	1.1018	3.5246	1.1015	1.1057	2.8051	2.8224
C5	4.3092	2.8083	1.5470	2.5676		5.1414	4.6067	4.4400	2.1885	3.5296	1.1010	2.7946	2.8368	1.1041	1.1028
H6	1.0979	2.4573	3.9149	4.4291	5.1414		1.7993	1.8015	3.9621	3.9560	5.2327	4.7597	5.4169	6.0359	5.4096
H7	1.0978	2.5209	3.1275	3.0965	4.6067	1.7993		1.8117	3.1987	2.3477	5.0367	3.5556	4.0016	5.2895	4.9252
H8	1.0984	2.5135	3.1056	3.7959	4.4400	1.8015	1.8117		2.6874	3.3655	4.5054	4.5060	4.5492	5.1314	5.0484
H9	2.9387	2.4835	1.1016	2.1946	2.1885	3.9621	3.1987	2.6874		2.5467	2.5106	3.1019	2.5437	2.5566	3.1006
H10	2.9883	3.0614	2.2010	1.1018	3.5296	3.9560	2.3477	3.3655	2.5467		4.3731	1.7889	1.7860	3.8262	3.8233
H11	4.5090	2.9662	2.1964	3.5246	1.1010	5.2327	5.0367	4.5054	2.5106	4.3731		3.8106	3.8351	1.7931	1.7916
H12	3.9332	3.0659	2.1827	1.1015	2.7946	4.7597	3.5556	4.5060	3.1019	1.7889	3.8106		1.7949	3.1243	2.5994
H13	4.3839	3.8697	2.1834	1.1057	2.8368	5.4169	4.0016	4.5492	2.5437	1.7860	3.8351	1.7949		2.6244	3.2092
H14	5.1135	3.8134	2.1813	2.8051	1.1041	6.0359	5.2895	5.1314	2.5566	3.8262	1.7931	3.1243	2.6244		1.7890
H15	4.6925	2.9756	2.1896	2.8224	1.1028	5.4096	4.9252	5.0484	3.1006	3.8233	1.7916	2.5994	3.2092	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.635	S2	C1	H6	105.590
S2	C1	H7	110.108	S2	C1	H8	109.544
S2	C3	C4	110.652	S2	C3	C5	106.476
S2	C3	H9	105.813	C3	C4	H10	111.477
C3	C4	H12	110.047	C3	C4	H13	109.858
C3	C5	H11	110.968	C3	C5	H14	109.595
C3	C5	H15	110.321	C4	C3	C5	112.321
C4	C3	H9	110.977	C5	C3	H9	110.311
H6	C1	H7	110.066	H6	C1	H8	110.221
H7	C1	H8	111.165	H10	C4	H12	108.569
H10	C4	H13	108.006	H11	C5	H14	108.809
H11	C5	H15	108.775	H12	C4	H13	108.816
H14	C5	H15	108.315

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

using model chemistry: BLYP/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	-0.746
2	S	0.197
3	C	-0.409
4	C	-0.500
5	C	-0.506
6	H	0.218
7	H	0.210
8	H	0.207
9	H	0.206
10	H	0.183
11	H	0.195
12	H	0.193
13	H	0.178
14	H	0.183
15	H	0.192

	x	y	z	Total
	-0.440	1.502	1.091	1.908
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	193.215
(<r²>)^1/2	13.900

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

using model chemistry: BLYP/3-21G

States and conformations

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