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	hartrees
Energy at 0K	-556.575710
Energy at 298.15K	-556.586461
HF Energy	-556.575710
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3021	7.85
2	A	3168	3005	12.51
3	A	3160	2998	33.19
4	A	3159	2996	16.20
5	A	3149	2987	37.61
6	A	3142	2981	12.55
7	A	3082	2923	20.86
8	A	3076	2917	21.72
9	A	3072	2914	27.68
10	A	3068	2910	22.42
11	A	1551	1471	7.94
12	A	1542	1462	6.08
13	A	1534	1455	13.46
14	A	1528	1449	2.10
15	A	1523	1445	2.93
16	A	1509	1431	11.86
17	A	1461	1386	5.92
18	A	1443	1368	7.77
19	A	1407	1335	2.52
20	A	1377	1306	0.93
21	A	1325	1257	32.38
22	A	1209	1146	9.60
23	A	1160	1100	1.10
24	A	1111	1054	4.31
25	A	1011	959	7.88
26	A	999	948	5.47
27	A	987	936	0.39
28	A	959	910	1.65
29	A	913	866	0.89
30	A	751	712	0.88
31	A	659	625	2.21
32	A	434	411	0.93
33	A	357	339	0.74
34	A	342	325	0.39
35	A	287	273	0.10
36	A	258	245	0.05
37	A	232	220	0.35
38	A	179	169	0.52
39	A	76	72	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.095	0.368	0.302
S2	0.771	-0.700	-0.328
C3	-0.719	0.122	0.363
C4	-0.992	1.490	-0.261
C5	-1.902	-0.827	0.167
H6	3.041	-0.144	0.112
H7	2.119	1.335	-0.206
H8	1.993	0.522	1.380
H9	-0.542	0.244	1.439
H10	-0.163	2.188	-0.106
H11	-1.727	-1.792	0.653
H12	-1.160	1.392	-1.338
H13	-1.886	1.936	0.190
H14	-2.811	-0.387	0.593
H15	-2.084	-1.006	-0.899

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8140	2.8253	3.3319	4.1744	1.0927	1.0928	1.0941	2.8741	2.9286	4.4042	3.7862	4.2805	4.9723	4.5601
S2	1.8140		1.8362	2.8117	2.7214	2.3785	2.4447	2.4299	2.3945	3.0430	2.8969	3.0212	3.7786	3.7112	2.9274
C3	2.8253	1.8362		1.5280	1.5296	3.7779	3.1387	2.9241	1.0970	2.1900	2.1821	2.1687	2.1645	2.1654	2.1747
C4	3.3319	2.8117	1.5280		2.5259	4.3673	3.1150	3.5410	2.1549	1.0940	3.4845	1.0950	1.0968	2.7498	2.7984
C5	4.1744	2.7214	1.5296	2.5259		4.9908	4.5814	4.2975	2.1487	3.4910	1.0939	2.7823	2.7635	1.0956	1.0958
H6	1.0927	2.3785	3.7779	4.3673	4.9908		1.7725	1.7748	3.8403	3.9693	5.0739	4.7029	5.3494	5.8769	5.2946
H7	1.0928	2.4447	3.1387	3.1150	4.5814	1.7725		1.7872	3.3132	2.4384	5.0310	3.4698	4.0696	5.2832	4.8611
H8	1.0941	2.4299	2.9241	3.5410	4.2975	1.7748	1.7872		2.5508	3.1040	4.4412	4.2535	4.2975	4.9526	4.9147
H9	2.8741	2.3945	1.0970	2.1549	2.1487	3.8403	3.3132	2.5508		2.5117	2.4833	3.0682	2.4966	2.5030	3.0671
H10	2.9286	3.0430	2.1900	1.0940	3.4910	3.9693	2.4384	3.1040	2.5117		4.3422	1.7733	1.7661	3.7587	3.8103
H11	4.4042	2.8969	2.1821	3.4845	1.0939	5.0739	5.0310	4.4412	2.4833	4.3422		3.7974	3.7598	1.7748	1.7750
H12	3.7862	3.0212	2.1687	1.0950	2.7823	4.7029	3.4698	4.2535	3.0682	1.7733	3.7974		1.7771	3.1014	2.6075
H13	4.2805	3.7786	2.1645	1.0968	2.7635	5.3494	4.0696	4.2975	2.4966	1.7661	3.7598	1.7771		2.5330	3.1438
H14	4.9723	3.7112	2.1654	2.7498	1.0956	5.8769	5.2832	4.9526	2.5030	3.7587	1.7748	3.1014	2.5330		1.7709
H15	4.5601	2.9274	2.1747	2.7984	1.0958	5.2946	4.8611	4.9147	3.0671	3.8103	1.7750	2.6075	3.1438	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.427	S2	C1	H6	107.205
S2	C1	H7	112.099	S2	C1	H8	110.906
S2	C3	C4	113.073	S2	C3	C5	107.557
S2	C3	H9	106.711	C3	C4	H10	112.225
C3	C4	H12	110.455	C3	C4	H13	110.020
C3	C5	H11	111.476	C3	C5	H14	110.044
C3	C5	H15	110.766	C4	C3	C5	111.401
C4	C3	H9	109.251	C5	C3	H9	108.655
H6	C1	H7	108.390	H6	C1	H8	108.505
H7	C1	H8	109.613	H10	C4	H12	108.211
H10	C4	H13	107.451	H11	C5	H14	108.308
H11	C5	H15	108.310	H12	C4	H13	108.349
H14	C5	H15	107.824

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

using model chemistry: wB97X-D/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	-0.647
2	S	0.091
3	C	-0.263
4	C	-0.485
5	C	-0.503
6	H	0.205
7	H	0.194
8	H	0.190
9	H	0.178
10	H	0.166
11	H	0.184
12	H	0.178
13	H	0.165
14	H	0.169
15	H	0.178

	x	y	z	Total
	-0.274	1.470	0.953	1.774
CHELPG
AIM
ESP

	x	y	z
x	10.600	-0.017	-0.074
y	-0.017	8.451	0.287
z	-0.074	0.287	7.355

<r²>	182.583
(<r²>)^1/2	13.512

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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