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	hartrees
Energy at 0K	-554.775023
Energy at 298.15K	-554.785498
Nuclear repulsion energy	243.401528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3024	3.16
2	A	3055	3005	12.04
3	A	3050	3000	18.95
4	A	3044	2994	5.81
5	A	3041	2991	24.88
6	A	3033	2984	14.12
7	A	2966	2917	11.36
8	A	2963	2914	34.54
9	A	2959	2911	19.55
10	A	2949	2901	21.36
11	A	1453	1430	15.27
12	A	1442	1419	9.69
13	A	1432	1408	21.39
14	A	1429	1406	5.05
15	A	1418	1395	4.52
16	A	1407	1384	17.63
17	A	1359	1337	18.09
18	A	1346	1324	22.66
19	A	1313	1291	3.15
20	A	1296	1275	1.09
21	A	1235	1215	26.82
22	A	1151	1132	9.99
23	A	1137	1118	1.28
24	A	1045	1028	6.15
25	A	954	938	12.78
26	A	944	928	7.75
27	A	933	917	3.75
28	A	905	890	1.00
29	A	897	883	2.69
30	A	742	729	0.96
31	A	643	633	1.77
32	A	414	407	1.09
33	A	341	336	0.48
34	A	326	321	0.52
35	A	263	258	0.07
36	A	240	236	0.11
37	A	215	212	0.50
38	A	151	148	0.46
39	A	73	72	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.037	0.372	0.246
S2	0.738	-0.753	-0.272
C3	-0.714	0.130	0.374
C4	-0.877	1.487	-0.253
C5	-1.909	-0.750	0.120
H6	2.998	-0.118	0.034
H7	2.010	1.327	-0.300
H8	1.984	0.566	1.330
H9	-0.559	0.234	1.465
H10	-0.004	2.137	-0.078
H11	-1.800	-1.738	0.594
H12	-1.017	1.392	-1.342
H13	-1.759	2.004	0.164
H14	-2.825	-0.280	0.514
H15	-2.054	-0.906	-0.962

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7948	2.7642	3.1597	4.1045	1.0991	1.1007	1.1019	2.8708	2.7178	4.3922	3.5907	4.1328	4.9125	4.4528
S2	1.7948		1.8178	2.7619	2.6761	2.3671	2.4386	2.4203	2.3820	2.9899	2.8565	2.9714	3.7453	3.6791	2.8800
C3	2.7642	1.8178		1.5041	1.5060	3.7352	3.0511	2.8952	1.1070	2.1761	2.1718	2.1522	2.1565	2.1551	2.1574
C4	3.1597	2.7619	1.5041		2.4923	4.2036	2.8923	3.3970	2.1499	1.1016	3.4600	1.1029	1.1038	2.7395	2.7597
C5	4.1045	2.6761	1.5060	2.4923		4.9482	4.4560	4.2841	2.1452	3.4645	1.1011	2.7433	2.7590	1.1022	1.1033
H6	1.0991	2.3671	3.7352	4.2036	4.9482		1.7813	1.7817	3.8499	3.7558	5.0944	4.5048	5.2101	5.8446	5.2087
H7	1.1007	2.4386	3.0511	2.8923	4.4560	1.7813		1.7992	3.3032	2.1827	4.9710	3.2028	3.8578	5.1600	4.6843
H8	1.1019	2.4203	2.8952	3.3970	4.2841	1.7817	1.7992		2.5680	2.8992	4.4906	4.1028	4.1763	4.9506	4.8709
H9	2.8708	2.3820	1.1070	2.1499	2.1452	3.8499	3.3032	2.5680		2.5117	2.4877	3.0714	2.5035	2.5109	3.0705
H10	2.7178	2.9899	2.1761	1.1016	3.4645	3.7558	2.1827	2.8992	2.5117		4.3231	1.7827	1.7763	3.7611	3.7734
H11	4.3922	2.8565	2.1718	3.4600	1.1011	5.0944	4.9710	4.4906	2.4877	4.3231		3.7632	3.7673	1.7845	1.7834
H12	3.5907	2.9714	2.1522	1.1029	2.7433	4.5048	3.2028	4.1028	3.0714	1.7827	3.7632		1.7868	3.0837	2.5495
H13	4.1328	3.7453	2.1565	1.1038	2.7590	5.2101	3.8578	4.1763	2.5035	1.7763	3.7673	1.7868		2.5447	3.1342
H14	4.9125	3.6791	2.1551	2.7395	1.1022	5.8446	5.1600	4.9506	2.5109	3.7611	1.7845	3.0837	2.5447		1.7793
H15	4.4528	2.8800	2.1574	2.7597	1.1033	5.2087	4.6843	4.8709	3.0705	3.7734	1.7834	2.5495	3.1342	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.842	S2	C1	H6	107.309
S2	C1	H7	112.531	S2	C1	H8	111.073
S2	C3	C4	112.147	S2	C3	C5	106.871
S2	C3	H9	106.515	C3	C4	H10	112.345
C3	C4	H12	110.344	C3	C4	H13	110.627
C3	C5	H11	111.882	C3	C5	H14	110.476
C3	C5	H15	110.593	C4	C3	C5	111.787
C4	C3	H9	109.915	C5	C3	H9	109.414
H6	C1	H7	108.140	H6	C1	H8	108.086
H7	C1	H8	109.538	H10	C4	H12	107.932
H10	C4	H13	107.301	H11	C5	H14	108.180
H11	C5	H15	108.002	H12	C4	H13	108.134
H14	C5	H15	107.558

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

using model chemistry: LSDA/6-311G*

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	-0.908
2	S	0.186
3	C	-0.464
4	C	-0.685
5	C	-0.721
6	H	0.280
7	H	0.270
8	H	0.264
9	H	0.265
10	H	0.247
11	H	0.264
12	H	0.256
13	H	0.242
14	H	0.249
15	H	0.255

	x	y	z	Total
	-0.245	1.449	0.870	1.708
CHELPG
AIM
ESP

	x	y	z
x	11.927	-0.032	-0.078
y	-0.032	9.823	0.408
z	-0.078	0.408	8.075

<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/6-311G*

States and conformations

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