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	hartrees
Energy at 0K	-554.710670
Energy at 298.15K	-554.721144
Nuclear repulsion energy	242.887318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3041	2.52
2	A	3082	3024	10.17
3	A	3075	3017	16.37
4	A	3068	3010	5.73
5	A	3066	3009	18.21
6	A	3060	3002	14.63
7	A	2987	2931	11.36
8	A	2984	2928	26.13
9	A	2980	2925	18.12
10	A	2966	2911	18.70
11	A	1466	1439	11.07
12	A	1458	1431	8.30
13	A	1447	1420	16.96
14	A	1444	1417	6.43
15	A	1435	1408	4.52
16	A	1422	1396	14.50
17	A	1372	1347	13.66
18	A	1361	1336	17.40
19	A	1323	1298	2.66
20	A	1305	1281	0.54
21	A	1237	1214	29.51
22	A	1158	1137	8.81
23	A	1142	1121	1.15
24	A	1049	1029	4.48
25	A	957	940	10.54
26	A	946	928	5.86
27	A	937	919	4.20
28	A	910	893	0.98
29	A	901	885	3.29
30	A	748	734	0.87
31	A	647	635	1.41
32	A	411	403	0.96
33	A	340	334	0.93
34	A	323	317	0.47
35	A	263	258	0.13
36	A	242	238	0.14
37	A	220	215	0.53
38	A	156	153	0.50
39	A	76	75	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	2.045	0.371	0.250
S2	0.740	-0.749	-0.275
C3	-0.715	0.130	0.376
C4	-0.888	1.489	-0.254
C5	-1.909	-0.758	0.124
H6	3.006	-0.104	-0.004
H7	1.995	1.345	-0.267
H8	2.017	0.534	1.342
H9	-0.561	0.240	1.469
H10	-0.013	2.141	-0.090
H11	-1.792	-1.747	0.599
H12	-1.039	1.388	-1.344
H13	-1.770	2.003	0.172
H14	-2.827	-0.288	0.518
H15	-2.051	-0.914	-0.962

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7984	2.7727	3.1791	4.1144	1.1015	1.1036	1.1044	2.8794	2.7347	4.3963	3.6170	4.1497	4.9236	4.4605
S2	1.7984		1.8202	2.7680	2.6793	2.3715	2.4416	2.4277	2.3899	2.9921	2.8583	2.9787	3.7514	3.6833	2.8789
C3	2.7727	1.8202		1.5083	1.5102	3.7468	3.0380	2.9252	1.1088	2.1801	2.1753	2.1553	2.1593	2.1582	2.1600
C4	3.1791	2.7680	1.5083		2.4973	4.2147	2.8865	3.4496	2.1534	1.1039	3.4662	1.1046	1.1057	2.7412	2.7616
C5	4.1144	2.6793	1.5102	2.4973		4.9601	4.4518	4.3095	2.1506	3.4710	1.1030	2.7415	2.7649	1.1041	1.1053
H6	1.1015	2.3715	3.7468	4.2147	4.9601		1.7866	1.7874	3.8735	3.7623	5.1067	4.5145	5.2225	5.8590	5.2101
H7	1.1036	2.4416	3.0380	2.8865	4.4518	1.7866		1.8015	3.2807	2.1662	4.9646	3.2194	3.8465	5.1509	4.6856
H8	1.1044	2.4277	2.9252	3.4496	4.3095	1.7874	1.8015		2.5974	2.9578	4.5013	4.1569	4.2268	4.9819	4.8941
H9	2.8794	2.3899	1.1088	2.1534	2.1506	3.8735	3.2807	2.5974		2.5186	2.4936	3.0753	2.5005	2.5138	3.0755
H10	2.7347	2.9921	2.1801	1.1039	3.4710	3.7623	2.1662	2.9578	2.5186		4.3303	1.7870	1.7821	3.7670	3.7744
H11	4.3963	2.8583	2.1753	3.4662	1.1030	5.1067	4.9646	4.5013	2.4936	4.3303		3.7637	3.7736	1.7905	1.7878
H12	3.6170	2.9787	2.1553	1.1046	2.7415	4.5145	3.2194	4.1569	3.0753	1.7870	3.7637		1.7916	3.0777	2.5431
H13	4.1497	3.7514	2.1593	1.1057	2.7649	5.2225	3.8465	4.2268	2.5005	1.7821	3.7736	1.7916		2.5465	3.1415
H14	4.9236	3.6833	2.1582	2.7412	1.1041	5.8590	5.1509	4.9819	2.5138	3.7670	1.7905	3.0777	2.5465		1.7842
H15	4.4605	2.8789	2.1600	2.7616	1.1053	5.2101	4.6856	4.8941	3.0755	3.7744	1.7878	2.5431	3.1415	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.035	S2	C1	H6	107.273
S2	C1	H7	112.344	S2	C1	H8	111.252
S2	C3	C4	112.192	S2	C3	C5	106.754
S2	C3	H9	106.835	C3	C4	H10	112.222
C3	C4	H12	110.193	C3	C4	H13	110.444
C3	C5	H11	111.750	C3	C5	H14	110.321
C3	C5	H15	110.391	C4	C3	C5	111.651
C4	C3	H9	109.795	C5	C3	H9	109.445
H6	C1	H7	108.226	H6	C1	H8	108.248
H7	C1	H8	109.351	H10	C4	H12	108.028
H10	C4	H13	107.519	H11	C5	H14	108.428
H11	C5	H15	108.113	H12	C4	H13	108.302
H14	C5	H15	107.711

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

using model chemistry: LSDA/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	-0.685
2	S	0.098
3	C	-0.252
4	C	-0.523
5	C	-0.544
6	H	0.216
7	H	0.205
8	H	0.202
9	H	0.185
10	H	0.173
11	H	0.194
12	H	0.188
13	H	0.175
14	H	0.179
15	H	0.189

	x	y	z	Total
	-0.234	1.457	0.877	1.717
CHELPG
AIM
ESP

	x	y	z
x	10.994	-0.051	-0.066
y	-0.051	8.792	0.269
z	-0.066	0.269	7.522

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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