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	hartrees
Energy at 0K	-556.675384
Energy at 298.15K	-556.685936
Nuclear repulsion energy	241.436759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3024	6.94
2	A	3145	3008	11.61
3	A	3141	3005	24.12
4	A	3137	3001	25.45
5	A	3125	2990	35.41
6	A	3118	2983	13.69
7	A	3060	2927	22.21
8	A	3055	2922	25.97
9	A	3053	2921	24.79
10	A	3047	2915	23.66
11	A	1510	1444	8.80
12	A	1501	1436	7.27
13	A	1490	1425	8.20
14	A	1488	1424	5.99
15	A	1481	1417	4.32
16	A	1467	1403	11.03
17	A	1419	1358	6.12
18	A	1404	1343	9.47
19	A	1364	1305	2.50
20	A	1348	1289	0.51
21	A	1287	1231	30.16
22	A	1187	1135	12.05
23	A	1149	1099	1.21
24	A	1084	1037	4.73
25	A	985	942	9.58
26	A	976	934	5.51
27	A	965	924	1.34
28	A	936	895	1.38
29	A	905	866	0.86
30	A	743	710	0.99
31	A	649	621	2.15
32	A	423	404	1.07
33	A	347	332	0.55
34	A	328	314	0.44
35	A	256	245	0.02
36	A	228	218	0.01
37	A	203	195	0.52
38	A	160	153	0.40
39	A	69	66	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.082	0.366	0.292
S2	0.761	-0.709	-0.317
C3	-0.720	0.125	0.366
C4	-0.965	1.490	-0.259
C5	-1.901	-0.813	0.157
H6	3.022	-0.113	0.020
H7	2.053	1.354	-0.168
H8	2.042	0.460	1.379
H9	-0.543	0.238	1.440
H10	-0.123	2.168	-0.108
H11	-1.738	-1.775	0.646
H12	-1.137	1.396	-1.333
H13	-1.848	1.957	0.190
H14	-2.810	-0.367	0.569
H15	-2.071	-0.995	-0.907

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8085	2.8138	3.2946	4.1567	1.0898	1.0901	1.0912	2.8680	2.8755	4.3940	3.7501	4.2408	4.9548	4.5325
S2	1.8085		1.8320	2.7967	2.7067	2.3621	2.4385	2.4246	2.3842	3.0167	2.8830	3.0110	3.7645	3.6956	2.9079
C3	2.8138	1.8320		1.5210	1.5226	3.7661	3.0803	2.9613	1.0949	2.1801	2.1737	2.1620	2.1583	2.1567	2.1678
C4	3.2946	2.7967	1.5210		2.5208	4.3071	3.0231	3.5760	2.1520	1.0913	3.4751	1.0923	1.0944	2.7458	2.7962
C5	4.1567	2.7067	1.5226	2.5208		4.9751	4.5212	4.3201	2.1440	3.4809	1.0911	2.7722	2.7710	1.0928	1.0931
H6	1.0898	2.3621	3.7661	4.3071	4.9751		1.7686	1.7703	3.8536	3.8876	5.0810	4.6267	5.2944	5.8637	5.2520
H7	1.0901	2.4385	3.0803	3.0231	4.5212	1.7686		1.7867	3.2513	2.3243	4.9829	3.3964	3.9633	5.2115	4.8038
H8	1.0912	2.4246	2.9613	3.5760	4.3201	1.7703	1.7867		2.5952	3.1329	4.4522	4.2820	4.3341	4.9883	4.9256
H9	2.8680	2.3842	1.0949	2.1520	2.1440	3.8536	3.2513	2.5952		2.5087	2.4725	3.0633	2.4936	2.5030	3.0605
H10	2.8755	3.0167	2.1801	1.0913	3.4809	3.8876	2.3243	3.1329	2.5087		4.3267	1.7679	1.7625	3.7556	3.7994
H11	4.3940	2.8830	2.1737	3.4751	1.0911	5.0810	4.9829	4.4522	2.4725	4.3267		3.7857	3.7614	1.7708	1.7696
H12	3.7501	3.0110	2.1620	1.0923	2.7722	4.6267	3.3964	4.2820	3.0633	1.7679	3.7857		1.7726	3.0870	2.6018
H13	4.2408	3.7645	2.1583	1.0944	2.7710	5.2944	3.9633	4.3341	2.4936	1.7625	3.7614	1.7726		2.5445	3.1573
H14	4.9548	3.6956	2.1567	2.7458	1.0928	5.8637	5.2115	4.9883	2.5030	3.7556	1.7708	3.0870	2.5445		1.7662
H15	4.5325	2.9079	2.1678	2.7962	1.0931	5.2520	4.8038	4.9256	3.0605	3.7994	1.7696	2.6018	3.1573	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.232	S2	C1	H6	106.521
S2	C1	H7	112.161	S2	C1	H8	111.042
S2	C3	C4	112.710	S2	C3	C5	107.219
S2	C3	H9	106.350	C3	C4	H10	112.084
C3	C4	H12	110.572	C3	C4	H13	110.152
C3	C5	H11	111.466	C3	C5	H14	110.009
C3	C5	H15	110.872	C4	C3	C5	111.827
C4	C3	H9	109.628	C5	C3	H9	108.890
H6	C1	H7	108.447	H6	C1	H8	108.521
H7	C1	H8	109.992	H10	C4	H12	108.113
H10	C4	H13	107.479	H11	C5	H14	108.353
H11	C5	H15	108.225	H12	C4	H13	108.308
H14	C5	H15	107.801

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

using model chemistry: mPW1PW91/6-311G**

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	-0.496
2	S	0.081
3	C	-0.411
4	C	-0.281
5	C	-0.321
6	H	0.160
7	H	0.156
8	H	0.150
9	H	0.170
10	H	0.124
11	H	0.145
12	H	0.139
13	H	0.121
14	H	0.126
15	H	0.137

	x	y	z	Total
	-0.291	1.417	0.986	1.750
CHELPG
AIM
ESP

	x	y	z
x	11.610	0.016	-0.064
y	0.016	9.377	0.418
z	-0.064	0.418	7.861

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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