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	hartrees
Energy at 0K	-556.537560
Energy at 298.15K	-556.548067
Nuclear repulsion energy	240.546203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3028	7.38
2	A	3148	3012	7.89
3	A	3147	3011	27.32
4	A	3144	3008	25.40
5	A	3132	2996	32.71
6	A	3124	2988	15.97
7	A	3063	2930	22.11
8	A	3058	2926	28.76
9	A	3056	2923	21.32
10	A	3051	2919	23.46
11	A	1533	1466	8.16
12	A	1524	1458	5.83
13	A	1514	1448	9.69
14	A	1512	1446	4.49
15	A	1506	1440	4.67
16	A	1493	1428	10.26
17	A	1440	1378	5.16
18	A	1424	1362	7.63
19	A	1387	1327	2.73
20	A	1359	1300	1.53
21	A	1296	1240	32.85
22	A	1194	1143	11.26
23	A	1150	1101	1.14
24	A	1091	1044	4.41
25	A	993	950	9.62
26	A	985	942	5.59
27	A	970	928	0.87
28	A	942	901	1.72
29	A	904	865	0.91
30	A	740	708	0.85
31	A	646	618	2.02
32	A	423	404	1.03
33	A	345	330	0.84
34	A	328	314	0.44
35	A	257	245	0.06
36	A	231	221	0.01
37	A	202	194	0.53
38	A	159	152	0.50
39	A	68	65	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	2.093	0.367	0.293
S2	0.765	-0.708	-0.319
C3	-0.723	0.126	0.367
C4	-0.978	1.494	-0.259
C5	-1.904	-0.820	0.159
H6	3.037	-0.108	0.011
H7	2.062	1.364	-0.158
H8	2.063	0.456	1.384
H9	-0.550	0.244	1.445
H10	-0.137	2.179	-0.107
H11	-1.737	-1.784	0.649
H12	-1.149	1.400	-1.337
H13	-1.865	1.956	0.192
H14	-2.818	-0.377	0.572
H15	-2.075	-1.004	-0.909

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8149	2.8278	3.3171	4.1725	1.0936	1.0941	1.0951	2.8865	2.9008	4.4078	3.7729	4.2669	4.9750	4.5501
S2	1.8149		1.8382	2.8082	2.7139	2.3726	2.4495	2.4366	2.3969	3.0314	2.8906	3.0238	3.7783	3.7065	2.9161
C3	2.8278	1.8382		1.5258	1.5275	3.7840	3.0932	2.9841	1.0984	2.1870	2.1808	2.1702	2.1648	2.1638	2.1755
C4	3.3171	2.8082	1.5258		2.5274	4.3307	3.0444	3.6082	2.1564	1.0949	3.4853	1.0956	1.0979	2.7525	2.8049
C5	4.1725	2.7139	1.5275	2.5274		4.9944	4.5393	4.3439	2.1497	3.4910	1.0946	2.7818	2.7770	1.0964	1.0964
H6	1.0936	2.3726	3.7840	4.3307	4.9944		1.7737	1.7753	3.8791	3.9139	5.0996	4.6490	5.3224	5.8875	5.2710
H7	1.0941	2.4495	3.0932	3.0444	4.5393	1.7737		1.7892	3.2636	2.3461	4.9998	3.4210	3.9876	5.2325	4.8262
H8	1.0951	2.4366	2.9841	3.6082	4.3439	1.7753	1.7892		2.6224	3.1667	4.4721	4.3138	4.3706	5.0172	4.9511
H9	2.8865	2.3969	1.0984	2.1564	2.1497	3.8791	3.2636	2.6224		2.5147	2.4810	3.0721	2.4969	2.5077	3.0699
H10	2.9008	3.0314	2.1870	1.0949	3.4910	3.9139	2.3461	3.1667	2.5147		4.3402	1.7730	1.7680	3.7654	3.8121
H11	4.4078	2.8906	2.1808	3.4853	1.0946	5.0996	4.9998	4.4721	2.4810	4.3402		3.7990	3.7706	1.7761	1.7747
H12	3.7729	3.0238	2.1702	1.0956	2.7818	4.6490	3.4210	4.3138	3.0721	1.7730	3.7990		1.7776	3.0967	2.6123
H13	4.2669	3.7783	2.1648	1.0979	2.7770	5.3224	3.9876	4.3706	2.4969	1.7680	3.7706	1.7776		2.5486	3.1654
H14	4.9750	3.7065	2.1638	2.7525	1.0964	5.8875	5.2325	5.0172	2.5077	3.7654	1.7761	3.0967	2.5486		1.7714
H15	4.5501	2.9161	2.1755	2.8049	1.0964	5.2710	4.8262	4.9511	3.0699	3.8121	1.7747	2.6123	3.1654	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.442	S2	C1	H6	106.676
S2	C1	H7	112.332	S2	C1	H8	111.298
S2	C3	C4	112.857	S2	C3	C5	107.120
S2	C3	H9	106.695	C3	C4	H10	112.078
C3	C4	H12	110.690	C3	C4	H13	110.128
C3	C5	H11	111.474	C3	C5	H14	110.017
C3	C5	H15	110.941	C4	C3	C5	111.734
C4	C3	H9	109.436	C5	C3	H9	108.797
H6	C1	H7	108.336	H6	C1	H8	108.409
H7	C1	H8	109.631	H10	C4	H12	108.075
H10	C4	H13	107.463	H11	C5	H14	108.323
H11	C5	H15	108.191	H12	C4	H13	108.270
H14	C5	H15	107.775

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.664	-0.320
2	S	0.101	-0.270
3	C	-0.277	0.225
4	C	-0.498	-0.395
5	C	-0.516	-0.482
6	H	0.207	0.178
7	H	0.199	0.119
8	H	0.195	0.105
9	H	0.186	0.081
10	H	0.171	0.119
11	H	0.188	0.124
12	H	0.183	0.114
13	H	0.169	0.103
14	H	0.173	0.133
15	H	0.183	0.166

	x	y	z	Total
	-0.273	1.417	0.983	1.746
CHELPG
AIM
ESP	-0.238	1.436	0.992	1.762

	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>	183.484
(<r²>)^1/2	13.546

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

using model chemistry: B3PW91/6-31G*

States and conformations

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