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	hartrees
Energy at 0K	-554.729155
Energy at 298.15K	-554.739603
Nuclear repulsion energy	242.827920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3047	2.21
2	A	3074	3028	10.61
3	A	3067	3021	16.61
4	A	3061	3015	3.75
5	A	3059	3013	18.40
6	A	3051	3006	15.70
7	A	2976	2931	11.33
8	A	2974	2929	34.77
9	A	2969	2925	24.52
10	A	2958	2914	21.40
11	A	1440	1418	15.29
12	A	1430	1408	10.52
13	A	1419	1398	17.30
14	A	1418	1397	6.89
15	A	1407	1385	5.10
16	A	1393	1372	17.24
17	A	1350	1329	17.62
18	A	1339	1319	20.79
19	A	1299	1280	2.43
20	A	1285	1265	0.81
21	A	1219	1201	26.43
22	A	1144	1127	8.86
23	A	1131	1114	0.83
24	A	1035	1020	4.52
25	A	944	930	8.53
26	A	932	918	3.51
27	A	925	911	3.84
28	A	901	888	0.76
29	A	891	878	2.82
30	A	744	733	0.81
31	A	644	634	1.57
32	A	412	406	1.03
33	A	340	335	0.67
34	A	322	317	0.41
35	A	260	256	0.08
36	A	236	232	0.13
37	A	215	212	0.51
38	A	155	152	0.44
39	A	75	74	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	2.045	0.372	0.248
S2	0.741	-0.751	-0.273
C3	-0.715	0.129	0.374
C4	-0.887	1.491	-0.252
C5	-1.912	-0.757	0.121
H6	3.005	-0.111	0.007
H7	2.003	1.339	-0.281
H8	2.011	0.546	1.338
H9	-0.561	0.236	1.467
H10	-0.013	2.143	-0.082
H11	-1.796	-1.747	0.594
H12	-1.034	1.393	-1.343
H13	-1.770	2.002	0.172
H14	-2.828	-0.287	0.520
H15	-2.057	-0.909	-0.963

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7983	2.7743	3.1778	4.1173	1.1011	1.1031	1.1041	2.8812	2.7357	4.4007	3.6131	4.1497	4.9250	4.4657
S2	1.7983		1.8202	2.7698	2.6820	2.3698	2.4413	2.4266	2.3871	2.9964	2.8601	2.9813	3.7520	3.6848	2.8865
C3	2.7743	1.8202		1.5087	1.5105	3.7463	3.0472	2.9211	1.1091	2.1812	2.1762	2.1560	2.1588	2.1580	2.1608
C4	3.1778	2.7698	1.5087		2.4990	4.2165	2.8942	3.4372	2.1537	1.1034	3.4679	1.1047	1.1054	2.7432	2.7634
C5	4.1173	2.6820	1.5105	2.4990		4.9609	4.4595	4.3086	2.1499	3.4727	1.1028	2.7462	2.7632	1.1038	1.1051
H6	1.1011	2.3698	3.7463	4.2165	4.9609		1.7857	1.7863	3.8695	3.7683	5.1062	4.5164	5.2244	5.8582	5.2165
H7	1.1031	2.4413	3.0472	2.8942	4.4595	1.7857		1.8029	3.2945	2.1803	4.9724	3.2177	3.8581	5.1601	4.6916
H8	1.1041	2.4266	2.9211	3.4372	4.3086	1.7863	1.8029		2.5938	2.9433	4.5056	4.1438	4.2156	4.9772	4.8951
H9	2.8812	2.3871	1.1091	2.1537	2.1499	3.8695	3.2945	2.5938		2.5179	2.4936	3.0759	2.5015	2.5115	3.0755
H10	2.7357	2.9964	2.1812	1.1034	3.4727	3.7683	2.1803	2.9433	2.5179		4.3323	1.7870	1.7808	3.7670	3.7780
H11	4.4007	2.8601	2.1762	3.4679	1.1028	5.1062	4.9724	4.5056	2.4936	4.3323		3.7676	3.7725	1.7893	1.7877
H12	3.6131	2.9813	2.1560	1.1047	2.7462	4.5164	3.2177	4.1438	3.0759	1.7870	3.7676		1.7912	3.0842	2.5483
H13	4.1497	3.7520	2.1588	1.1054	2.7632	5.2244	3.8581	4.2156	2.5015	1.7808	3.7725	1.7912		2.5452	3.1379
H14	4.9250	3.6848	2.1580	2.7432	1.1038	5.8582	5.1601	4.9772	2.5115	3.7670	1.7893	3.0842	2.5452		1.7834
H15	4.4657	2.8865	2.1608	2.7634	1.1051	5.2165	4.6916	4.8951	3.0755	3.7780	1.7877	2.5483	3.1379	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.114	S2	C1	H6	107.181
S2	C1	H7	112.363	S2	C1	H8	111.193
S2	C3	C4	112.285	S2	C3	C5	106.897
S2	C3	H9	106.623	C3	C4	H10	112.319
C3	C4	H12	110.213	C3	C4	H13	110.393
C3	C5	H11	111.814	C3	C5	H14	110.295
C3	C5	H15	110.438	C4	C3	C5	111.731
C4	C3	H9	109.775	C5	C3	H9	109.347
H6	C1	H7	108.220	H6	C1	H8	108.195
H7	C1	H8	109.533	H10	C4	H12	108.052
H10	C4	H13	107.454	H11	C5	H14	108.360
H11	C5	H15	108.131	H12	C4	H13	108.273
H14	C5	H15	107.673

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

using model chemistry: LSDA/6-31+G**

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	-0.680
2	S	0.109
3	C	-0.147
4	C	-0.595
5	C	-0.702
6	H	0.218
7	H	0.208
8	H	0.214
9	H	0.210
10	H	0.177
11	H	0.202
12	H	0.205
13	H	0.187
14	H	0.190
15	H	0.204

	x	y	z	Total
	-0.217	1.458	0.893	1.723
CHELPG
AIM
ESP

	x	y	z
x	12.358	-0.081	-0.004
y	-0.081	10.375	0.120
z	-0.004	0.120	9.169

<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/6-31+G**

States and conformations

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