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	hartrees
Energy at 0K	-556.606253
Energy at 298.15K
Nuclear repulsion energy	238.042035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3040	8.84
2	A	3030	3021	10.52
3	A	3029	3019	33.91
4	A	3025	3016	26.61
5	A	3009	3000	41.93
6	A	3002	2993	11.97
7	A	2963	2954	27.62
8	A	2957	2949	36.08
9	A	2951	2942	17.45
10	A	2947	2938	27.66
11	A	1474	1470	5.64
12	A	1464	1460	6.02
13	A	1455	1450	2.56
14	A	1452	1448	6.78
15	A	1447	1443	4.98
16	A	1433	1428	6.60
17	A	1385	1381	3.25
18	A	1366	1362	5.11
19	A	1314	1310	4.03
20	A	1309	1305	1.66
21	A	1235	1231	27.01
22	A	1147	1143	14.04
23	A	1088	1085	1.13
24	A	1044	1041	3.80
25	A	945	942	5.76
26	A	937	934	2.54
27	A	930	927	0.47
28	A	913	910	0.90
29	A	845	842	1.34
30	A	669	667	0.69
31	A	590	588	2.53
32	A	411	410	0.87
33	A	331	330	0.70
34	A	314	313	0.42
35	A	238	237	0.07
36	A	211	211	0.00
37	A	190	190	0.45
38	A	150	149	0.36
39	A	68	67	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	0.375	0.317
S2	0.783	-0.700	-0.340
C3	-0.739	0.128	0.365
C4	-1.017	1.500	-0.266
C5	-1.915	-0.845	0.178
H6	3.066	-0.095	0.017
H7	2.084	1.384	-0.105
H8	2.086	0.423	1.411
H9	-0.543	0.250	1.439
H10	-0.178	2.192	-0.131
H11	-1.726	-1.803	0.676
H12	-1.207	1.403	-1.342
H13	-1.901	1.959	0.200
H14	-2.832	-0.412	0.599
H15	-2.096	-1.043	-0.887

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8409	2.8747	3.3879	4.2220	1.0943	1.0946	1.0956	2.8966	2.9677	4.4381	3.8618	4.3283	5.0264	4.6128
S2	1.8409		1.8702	2.8434	2.7503	2.3894	2.4683	2.4552	2.4136	3.0547	2.9225	3.0633	3.8165	3.7452	2.9503
C3	2.8747	1.8702		1.5363	1.5378	3.8276	3.1255	3.0266	1.0984	2.1962	2.1902	2.1817	2.1756	2.1739	2.1866
C4	3.3879	2.8434	1.5363		2.5506	4.3931	3.1076	3.6879	2.1671	1.0959	3.5072	1.0969	1.0999	2.7746	2.8319
C5	4.2220	2.7503	1.5378	2.5506		5.0397	4.5871	4.3743	2.1617	3.5127	1.0956	2.8041	2.8048	1.0980	1.0978
H6	1.0943	2.3894	3.8276	4.3931	5.0397		1.7797	1.7815	3.8946	3.9725	5.1297	4.7282	5.3789	5.9351	5.3262
H7	1.0946	2.4683	3.1255	3.1076	4.5871	1.7797		1.7946	3.2513	2.4025	5.0280	3.5166	4.0384	5.2808	4.8969
H8	1.0956	2.4552	3.0266	3.6879	4.3743	1.7815	1.7946		2.6345	3.2607	4.4748	4.4028	4.4413	5.0538	4.9921
H9	2.8966	2.4136	1.0984	2.1671	2.1617	3.8946	3.2513	2.6345		2.5241	2.4890	3.0829	2.5106	2.5267	3.0814
H10	2.9677	3.0547	2.1962	1.0959	3.5127	3.9725	2.4025	3.2607	2.5241		4.3597	1.7748	1.7703	3.7891	3.8366
H11	4.4381	2.9225	2.1902	3.5072	1.0956	5.1297	5.0280	4.4748	2.4890	4.3597		3.8230	3.7960	1.7784	1.7766
H12	3.8618	3.0633	2.1817	1.0969	2.8041	4.7282	3.5166	4.4028	3.0829	1.7748	3.8230		1.7799	3.1139	2.6418
H13	4.3283	3.8165	2.1756	1.0999	2.8048	5.3789	4.0384	4.4413	2.5106	1.7703	3.7960	1.7799		2.5783	3.1989
H14	5.0264	3.7452	2.1739	2.7746	1.0980	5.9351	5.2808	5.0538	2.5267	3.7891	1.7784	3.1139	2.5783		1.7732
H15	4.6128	2.9503	2.1866	2.8319	1.0978	5.3262	4.8969	4.9921	3.0814	3.8366	1.7766	2.6418	3.1989	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.539	S2	C1	H6	106.177
S2	C1	H7	111.930	S2	C1	H8	110.892
S2	C3	C4	112.802	S2	C3	C5	107.214
S2	C3	H9	105.841	C3	C4	H10	112.016
C3	C4	H12	110.788	C3	C4	H13	110.133
C3	C5	H11	111.448	C3	C5	H14	110.007
C3	C5	H15	111.026	C4	C3	C5	112.142
C4	C3	H9	109.553	C5	C3	H9	109.035
H6	C1	H7	108.788	H6	C1	H8	108.875
H7	C1	H8	110.043	H10	C4	H12	108.074
H10	C4	H13	107.456	H11	C5	H14	108.334
H11	C5	H15	108.188	H12	C4	H13	108.233
H14	C5	H15	107.717

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

using model chemistry: BLYP/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	-0.284
2	S	-0.082
3	C	-0.026
4	C	-0.255
5	C	-0.276
6	H	0.106
7	H	0.102
8	H	0.099
9	H	0.086
10	H	0.088
11	H	0.096
12	H	0.088
13	H	0.083
14	H	0.085
15	H	0.090

	x	y	z	Total
	-0.259	1.217	0.928	1.552
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>	188.138
(<r²>)^1/2	13.716

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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