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	hartrees
Energy at 0K	-556.571099
Energy at 298.15K	-556.581405
Nuclear repulsion energy	237.459709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3042	12.09
2	A	3033	3025	15.90
3	A	3029	3021	43.55
4	A	3025	3018	32.18
5	A	3011	3003	49.95
6	A	3002	2995	14.91
7	A	2962	2954	30.17
8	A	2957	2949	41.62
9	A	2950	2943	21.72
10	A	2946	2939	30.02
11	A	1491	1488	8.79
12	A	1481	1478	6.51
13	A	1470	1467	3.18
14	A	1469	1465	9.91
15	A	1462	1459	4.97
16	A	1450	1446	9.71
17	A	1397	1394	4.22
18	A	1379	1375	6.50
19	A	1337	1333	4.36
20	A	1317	1314	1.73
21	A	1251	1248	32.56
22	A	1152	1149	14.97
23	A	1096	1093	1.63
24	A	1055	1052	5.15
25	A	959	956	10.66
26	A	950	948	6.27
27	A	936	934	0.31
28	A	919	917	1.05
29	A	849	847	1.36
30	A	667	665	0.97
31	A	589	588	3.34
32	A	414	413	1.24
33	A	332	331	0.54
34	A	318	317	0.52
35	A	245	244	0.02
36	A	219	219	0.01
37	A	192	192	0.44
38	A	154	154	0.30
39	A	67	67	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.128	0.379	0.309
S2	0.783	-0.711	-0.333
C3	-0.742	0.129	0.368
C4	-1.009	1.506	-0.266
C5	-1.924	-0.839	0.171
H6	3.073	-0.100	0.024
H7	2.097	1.381	-0.135
H8	2.089	0.453	1.404
H9	-0.553	0.248	1.447
H10	-0.167	2.198	-0.124
H11	-1.744	-1.802	0.667
H12	-1.192	1.412	-1.346
H13	-1.897	1.971	0.193
H14	-2.843	-0.403	0.593
H15	-2.108	-1.033	-0.896

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8462	2.8810	3.3823	4.2331	1.0970	1.0972	1.0984	2.9155	2.9610	4.4586	3.8512	4.3300	5.0398	4.6246
S2	1.8462		1.8759	2.8506	2.7560	2.3967	2.4783	2.4653	2.4231	3.0673	2.9286	3.0716	3.8272	3.7544	2.9624
C3	2.8810	1.8759		1.5388	1.5405	3.8367	3.1428	3.0319	1.1020	2.2028	2.1968	2.1882	2.1812	2.1792	2.1941
C4	3.3823	2.8506	1.5388		2.5544	4.3956	3.1107	3.6737	2.1731	1.0989	3.5150	1.0998	1.1028	2.7830	2.8369
C5	4.2331	2.7560	1.5405	2.5544		5.0531	4.6030	4.3924	2.1652	3.5207	1.0986	2.8119	2.8098	1.1010	1.1006
H6	1.0970	2.3967	3.8367	4.3956	5.0531		1.7813	1.7832	3.9109	3.9755	5.1493	4.7279	5.3867	5.9506	5.3436
H7	1.0972	2.4783	3.1428	3.1107	4.6030	1.7813		1.7981	3.2878	2.4072	5.0530	3.5047	4.0504	5.3022	4.9075
H8	1.0984	2.4653	3.0319	3.6737	4.3924	1.7832	1.7981		2.6506	3.2364	4.5082	4.3879	4.4341	5.0708	5.0114
H9	2.9155	2.4231	1.1020	2.1731	2.1652	3.9109	3.2878	2.6506		2.5333	2.4965	3.0929	2.5189	2.5288	3.0902
H10	2.9610	3.0673	2.2028	1.0989	3.5207	3.9755	2.4072	3.2364	2.5333		4.3723	1.7782	1.7729	3.7997	3.8471
H11	4.4586	2.9286	2.1968	3.5150	1.0986	5.1493	5.0530	4.5082	2.4965	4.3723		3.8335	3.8061	1.7805	1.7804
H12	3.8512	3.0716	2.1882	1.0998	2.8119	4.7279	3.5047	4.3879	3.0929	1.7782	3.8335		1.7830	3.1280	2.6495
H13	4.3300	3.8272	2.1812	1.1028	2.8098	5.3867	4.0504	4.4341	2.5189	1.7729	3.8061	1.7830		2.5866	3.2020
H14	5.0398	3.7544	2.1792	2.7830	1.1010	5.9506	5.3022	5.0708	2.5288	3.7997	1.7805	3.1280	2.5866		1.7765
H15	4.6246	2.9624	2.1941	2.8369	1.1006	5.3436	4.9075	5.0114	3.0902	3.8471	1.7804	2.6495	3.2020	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.430	S2	C1	H6	106.230
S2	C1	H7	112.185	S2	C1	H8	111.138
S2	C3	C4	112.818	S2	C3	C5	107.142
S2	C3	H9	105.974	C3	C4	H10	112.185
C3	C4	H12	110.957	C3	C4	H13	110.230
C3	C5	H11	111.593	C3	C5	H14	110.062
C3	C5	H15	111.260	C4	C3	C5	112.102
C4	C3	H9	109.639	C5	C3	H9	108.912
H6	C1	H7	108.543	H6	C1	H8	108.627
H7	C1	H8	109.959	H10	C4	H12	107.944
H10	C4	H13	107.265	H11	C5	H14	108.089
H11	C5	H15	108.102	H12	C4	H13	108.094
H14	C5	H15	107.589

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

using model chemistry: BLYP/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	-0.741
2	S	0.112
3	C	-0.344
4	C	-0.556
5	C	-0.590
6	H	0.230
7	H	0.226
8	H	0.220
9	H	0.214
10	H	0.202
11	H	0.217
12	H	0.210
13	H	0.194
14	H	0.200
15	H	0.207

	x	y	z	Total
	-0.306	1.362	0.997	1.715
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>	189.080
(<r²>)^1/2	13.751

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

using model chemistry: BLYP/6-311G*

States and conformations

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