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	hartrees
Energy at 0K	-554.812256
Energy at 298.15K	-554.822702
Nuclear repulsion energy	244.060889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3040	1.89
2	A	3054	3021	8.96
3	A	3047	3014	14.20
4	A	3041	3007	3.80
5	A	3037	3004	17.01
6	A	3031	2998	12.84
7	A	2962	2929	7.26
8	A	2959	2927	33.02
9	A	2956	2924	19.98
10	A	2943	2911	16.75
11	A	1426	1410	10.27
12	A	1416	1401	8.64
13	A	1406	1391	14.09
14	A	1404	1388	6.21
15	A	1394	1379	4.16
16	A	1381	1366	12.41
17	A	1338	1323	14.51
18	A	1326	1311	19.01
19	A	1288	1274	1.01
20	A	1272	1258	0.77
21	A	1209	1195	21.11
22	A	1143	1130	8.37
23	A	1129	1117	0.88
24	A	1028	1017	3.92
25	A	938	928	5.51
26	A	925	915	2.95
27	A	919	909	4.01
28	A	899	889	0.74
29	A	887	877	2.37
30	A	745	737	0.84
31	A	644	637	1.14
32	A	406	402	0.70
33	A	338	334	0.68
34	A	317	314	0.42
35	A	248	246	0.17
36	A	232	230	0.22
37	A	211	208	0.33
38	A	159	157	0.41
39	A	80	79	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.035	0.368	0.254
S2	0.737	-0.742	-0.279
C3	-0.710	0.129	0.374
C4	-0.887	1.483	-0.254
C5	-1.898	-0.759	0.127
H6	2.990	-0.104	-0.007
H7	1.978	1.342	-0.252
H8	2.004	0.514	1.344
H9	-0.546	0.237	1.461
H10	-0.011	2.129	-0.098
H11	-1.776	-1.742	0.602
H12	-1.045	1.378	-1.338
H13	-1.761	1.997	0.177
H14	-2.814	-0.292	0.519
H15	-2.038	-0.916	-0.954

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7885	2.7579	3.1677	4.0930	1.0972	1.0992	1.1000	2.8523	2.7222	4.3696	3.6111	4.1311	4.9007	4.4375
S2	1.7885		1.8107	2.7537	2.6661	2.3582	2.4257	2.4112	2.3729	2.9719	2.8442	2.9646	3.7343	3.6670	2.8609
C3	2.7579	1.8107		1.5020	1.5038	3.7277	3.0150	2.9075	1.1048	2.1703	2.1659	2.1449	2.1518	2.1506	2.1492
C4	3.1677	2.7537	1.5020		2.4885	4.1964	2.8683	3.4414	2.1468	1.0995	3.4530	1.1008	1.1017	2.7319	2.7512
C5	4.0930	2.6661	1.5038	2.4885		4.9344	4.4254	4.2808	2.1446	3.4573	1.0989	2.7273	2.7598	1.1000	1.1015
H6	1.0972	2.3582	3.7277	4.1964	4.9344		1.7817	1.7831	3.8445	3.7418	5.0770	4.5005	5.1982	5.8316	5.1810
H7	1.0992	2.4257	3.0150	2.8683	4.4254	1.7817		1.7977	3.2448	2.1446	4.9331	3.2130	3.8200	5.1218	4.6605
H8	1.1000	2.4112	2.9075	3.4414	4.2808	1.7831	1.7977		2.5675	2.9572	4.4638	4.1513	4.2110	4.9539	4.8639
H9	2.8523	2.3729	1.1048	2.1468	2.1446	3.8445	3.2448	2.5675		2.5096	2.4835	3.0636	2.4949	2.5123	3.0640
H10	2.7222	2.9719	2.1703	1.0995	3.4573	3.7418	2.1446	2.9572	2.5096		4.3119	1.7811	1.7762	3.7553	3.7568
H11	4.3696	2.8442	2.1659	3.4530	1.0989	5.0770	4.9331	4.4638	2.4835	4.3119		3.7457	3.7635	1.7853	1.7811
H12	3.6111	2.9646	2.1449	1.1008	2.7273	4.5005	3.2130	4.1513	3.0636	1.7811	3.7457		1.7857	3.0603	2.5283
H13	4.1311	3.7343	2.1518	1.1017	2.7598	5.1982	3.8200	4.2110	2.4949	1.7762	3.7635	1.7857		2.5433	3.1370
H14	4.9007	3.6670	2.1506	2.7319	1.1000	5.8316	5.1218	4.9539	2.5123	3.7553	1.7853	3.0603	2.5433		1.7780
H15	4.4375	2.8609	2.1492	2.7512	1.1015	5.1810	4.6605	4.8639	3.0640	3.7568	1.7811	2.5283	3.1370	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.033	S2	C1	H6	107.168
S2	C1	H7	112.061	S2	C1	H8	110.918
S2	C3	C4	112.120	S2	C3	C5	106.734
S2	C3	H9	106.426	C3	C4	H10	112.145
C3	C4	H12	110.033	C3	C4	H13	110.526
C3	C5	H11	111.703	C3	C5	H14	110.413
C3	C5	H15	110.213	C4	C3	C5	111.768
C4	C3	H9	109.948	C5	C3	H9	109.654
H6	C1	H7	108.427	H6	C1	H8	108.486
H7	C1	H8	109.657	H10	C4	H12	108.085
H10	C4	H13	107.587	H11	C5	H14	108.565
H11	C5	H15	108.090	H12	C4	H13	108.341
H14	C5	H15	107.737

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

using model chemistry: LSDA/cc-pVTZ

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	-0.369
2	S	-0.037
3	C	-0.154
4	C	-0.333
5	C	-0.347
6	H	0.134
7	H	0.126
8	H	0.126
9	H	0.138
10	H	0.117
11	H	0.126
12	H	0.121
13	H	0.115
14	H	0.115
15	H	0.120

	x	y	z	Total
	-0.213	1.322	0.828	1.574
CHELPG
AIM
ESP

	x	y	z
x	12.757	0.116	0.012
y	0.116	10.387	0.307
z	0.012	0.307	8.785

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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