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	hartrees
Energy at 0K	-556.619139
Energy at 298.15K	-556.629700
Nuclear repulsion energy	241.237574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3029	5.99
2	A	3167	3013	3.32
3	A	3166	3013	27.33
4	A	3162	3009	23.33
5	A	3151	2998	29.19
6	A	3143	2991	15.59
7	A	3076	2927	15.54
8	A	3073	2924	26.50
9	A	3071	2922	24.52
10	A	3065	2916	22.28
11	A	1524	1450	7.70
12	A	1515	1441	5.73
13	A	1504	1431	9.61
14	A	1502	1429	4.07
15	A	1495	1423	4.74
16	A	1482	1410	10.16
17	A	1432	1363	5.51
18	A	1417	1348	8.20
19	A	1378	1311	2.34
20	A	1356	1290	0.98
21	A	1293	1230	31.70
22	A	1195	1137	10.80
23	A	1154	1098	1.05
24	A	1090	1037	4.25
25	A	990	942	9.06
26	A	982	935	4.77
27	A	970	923	1.22
28	A	940	894	1.73
29	A	910	866	0.93
30	A	750	714	0.82
31	A	653	622	1.91
32	A	424	403	0.99
33	A	348	331	0.82
34	A	330	314	0.44
35	A	259	246	0.06
36	A	233	222	0.01
37	A	206	196	0.54
38	A	162	154	0.50
39	A	70	67	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.085	0.368	0.284
S2	0.761	-0.713	-0.310
C3	-0.721	0.125	0.367
C4	-0.963	1.493	-0.257
C5	-1.905	-0.811	0.151
H6	3.026	-0.109	0.009
H7	2.051	1.356	-0.179
H8	2.054	0.470	1.372
H9	-0.552	0.240	1.444
H10	-0.122	2.172	-0.098
H11	-1.745	-1.775	0.638
H12	-1.127	1.401	-1.334
H13	-1.849	1.958	0.187
H14	-2.815	-0.364	0.562
H15	-2.071	-0.989	-0.915

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8096	2.8172	3.2935	4.1618	1.0909	1.0915	1.0925	2.8831	2.8757	4.4030	3.7417	4.2443	4.9614	4.5331
S2	1.8096		1.8326	2.8007	2.7070	2.3660	2.4417	2.4290	2.3896	3.0248	2.8823	3.0140	3.7681	3.6969	2.9091
C3	2.8172	1.8326		1.5228	1.5244	3.7715	3.0815	2.9711	1.0963	2.1825	2.1761	2.1648	2.1599	2.1590	2.1699
C4	3.2935	2.8007	1.5228		2.5221	4.3071	3.0183	3.5779	2.1527	1.0923	3.4778	1.0931	1.0951	2.7476	2.7965
C5	4.1618	2.7070	1.5244	2.5221		4.9825	4.5221	4.3358	2.1460	3.4836	1.0920	2.7756	2.7698	1.0936	1.0939
H6	1.0909	2.3660	3.7715	4.3071	4.9825		1.7695	1.7713	3.8709	3.8892	5.0930	4.6187	5.2987	5.8724	5.2545
H7	1.0915	2.4417	3.0815	3.0183	4.5221	1.7695		1.7859	3.2643	2.3229	4.9882	3.3816	3.9637	5.2136	4.7990
H8	1.0925	2.4290	2.9711	3.5779	4.3358	1.7713	1.7859		2.6169	3.1292	4.4737	4.2784	4.3420	5.0054	4.9369
H9	2.8831	2.3896	1.0963	2.1527	2.1460	3.8709	3.2643	2.6169		2.5092	2.4772	3.0656	2.4933	2.5028	3.0633
H10	2.8757	3.0248	2.1825	1.0923	3.4836	3.8892	2.3229	3.1292	2.5092		4.3309	1.7693	1.7636	3.7573	3.8020
H11	4.4030	2.8823	2.1761	3.4778	1.0920	5.0930	4.9882	4.4737	2.4772	4.3309		3.7896	3.7622	1.7721	1.7707
H12	3.7417	3.0140	2.1648	1.0931	2.7756	4.6187	3.3816	4.2784	3.0656	1.7693	3.7896		1.7737	3.0920	2.6038
H13	4.2443	3.7681	2.1599	1.0951	2.7698	5.2987	3.9637	4.3420	2.4933	1.7636	3.7622	1.7737		2.5430	3.1542
H14	4.9614	3.6969	2.1590	2.7476	1.0936	5.8724	5.2136	5.0054	2.5028	3.7573	1.7721	3.0920	2.5430		1.7674
H15	4.5331	2.9091	2.1699	2.7965	1.0939	5.2545	4.7990	4.9369	3.0633	3.8020	1.7707	2.6038	3.1542	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.334	S2	C1	H6	106.680
S2	C1	H7	112.255	S2	C1	H8	111.238
S2	C3	C4	112.840	S2	C3	C5	107.128
S2	C3	H9	106.629	C3	C4	H10	112.091
C3	C4	H12	110.626	C3	C4	H13	110.113
C3	C5	H11	111.481	C3	C5	H14	110.017
C3	C5	H15	110.864	C4	C3	C5	111.720
C4	C3	H9	109.479	C5	C3	H9	108.842
H6	C1	H7	108.354	H6	C1	H8	108.444
H7	C1	H8	109.716	H10	C4	H12	108.111
H10	C4	H13	107.463	H11	C5	H14	108.352
H11	C5	H15	108.210	H12	C4	H13	108.302
H14	C5	H15	107.800

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

using model chemistry: mPW1PW91/6-31G**

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
1	C	-0.553
2	S	0.102
3	C	-0.272
4	C	-0.376
5	C	-0.395
6	H	0.171
7	H	0.162
8	H	0.160
9	H	0.155
10	H	0.132
11	H	0.151
12	H	0.147
13	H	0.133
14	H	0.136
15	H	0.147

	x	y	z	Total
	-0.276	1.432	0.961	1.746
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>	182.447
(<r²>)^1/2	13.507

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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