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	hartrees
Energy at 0K	-556.740338
Energy at 298.15K	-556.750819
HF Energy	-556.740338
Nuclear repulsion energy	240.746300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3008	7.96
2	A	3108	2992	9.01
3	A	3106	2990	29.69
4	A	3103	2987	24.25
5	A	3090	2974	39.10
6	A	3082	2966	10.29
7	A	3035	2921	21.99
8	A	3030	2917	36.29
9	A	3025	2912	17.98
10	A	3022	2909	22.46
11	A	1509	1452	7.15
12	A	1499	1443	6.45
13	A	1490	1434	4.52
14	A	1488	1432	7.06
15	A	1483	1427	4.45
16	A	1468	1413	8.06
17	A	1422	1369	4.37
18	A	1404	1351	6.67
19	A	1356	1305	2.20
20	A	1348	1297	1.30
21	A	1278	1230	26.09
22	A	1183	1138	10.97
23	A	1129	1087	0.90
24	A	1077	1037	3.39
25	A	975	938	5.61
26	A	966	930	2.17
27	A	961	925	0.78
28	A	937	902	0.95
29	A	884	851	0.95
30	A	716	690	0.60
31	A	630	607	1.83
32	A	423	408	0.79
33	A	345	332	0.61
34	A	326	314	0.34
35	A	248	239	0.07
36	A	220	212	0.01
37	A	201	193	0.46
38	A	161	155	0.40
39	A	71	68	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.111	0.356	0.338
S2	0.781	-0.655	-0.367
C3	-0.720	0.120	0.357
C4	-1.055	1.477	-0.259
C5	-1.873	-0.871	0.196
H6	3.051	-0.116	0.058
H7	2.106	1.372	-0.053
H8	2.047	0.380	1.426
H9	-0.517	0.247	1.424
H10	-0.247	2.196	-0.134
H11	-1.654	-1.822	0.682
H12	-1.255	1.374	-1.326
H13	-1.944	1.898	0.217
H14	-2.785	-0.464	0.637
H15	-2.072	-1.067	-0.859

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8141	2.8417	3.4113	4.1720	1.0888	1.0884	1.0900	2.8453	3.0278	4.3634	3.8910	4.3405	4.9738	4.5785
S2	1.8141		1.8383	2.8157	2.7219	2.3719	2.4427	2.4269	2.3882	3.0399	2.8962	3.0306	3.7803	3.7096	2.9245
C3	2.8417	1.8383		1.5272	1.5289	3.7910	3.1189	2.9783	1.0932	2.1857	2.1784	2.1662	2.1636	2.1638	2.1716
C4	3.4113	2.8157	1.5272		2.5277	4.4157	3.1698	3.6966	2.1523	1.0893	3.4817	1.0909	1.0933	2.7498	2.8046
C5	4.1720	2.7219	1.5289	2.5277		4.9843	4.5754	4.2954	2.1445	3.4877	1.0897	2.7819	2.7708	1.0917	1.0916
H6	1.0888	2.3719	3.7910	4.4157	4.9843		1.7662	1.7683	3.8376	4.0322	5.0437	4.7625	5.3888	5.8756	5.2912
H7	1.0884	2.4427	3.1189	3.1698	4.5754	1.7662		1.7818	3.2133	2.4944	4.9880	3.5949	4.0936	5.2702	4.9052
H8	1.0900	2.4269	2.9783	3.6966	4.2954	1.7683	1.7818		2.5671	3.3157	4.3702	4.4124	4.4383	4.9687	4.9282
H9	2.8453	2.3882	1.0932	2.1523	2.1445	3.8376	3.2133	2.5671		2.5097	2.4744	3.0622	2.4942	2.5043	3.0593
H10	3.0278	3.0399	2.1857	1.0893	3.4877	4.0322	2.4944	3.3157	2.5097		4.3345	1.7647	1.7589	3.7570	3.8087
H11	4.3634	2.8962	2.1784	3.4817	1.0897	5.0437	4.9880	4.3702	2.4744	4.3345		3.7950	3.7602	1.7678	1.7665
H12	3.8910	3.0306	2.1662	1.0909	2.7819	4.7625	3.5949	4.4124	3.0622	1.7647	3.7950		1.7697	3.0937	2.6158
H13	4.3405	3.7803	2.1636	1.0933	2.7708	5.3888	4.0936	4.4383	2.4942	1.7589	3.7602	1.7697		2.5425	3.1575
H14	4.9738	3.7096	2.1638	2.7498	1.0917	5.8756	5.2702	4.9687	2.5043	3.7570	1.7678	3.0937	2.5425		1.7637
H15	4.5785	2.9245	2.1716	2.8046	1.0916	5.2912	4.9052	4.9282	3.0593	3.8087	1.7665	2.6158	3.1575	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.164	S2	C1	H6	106.923
S2	C1	H7	112.189	S2	C1	H8	110.901
S2	C3	C4	113.251	S2	C3	C5	107.520
S2	C3	H9	106.314	C3	C4	H10	112.219
C3	C4	H12	110.551	C3	C4	H13	110.208
C3	C5	H11	111.489	C3	C5	H14	110.208
C3	C5	H15	110.826	C4	C3	C5	111.604
C4	C3	H9	109.320	C5	C3	H9	108.605
H6	C1	H7	108.432	H6	C1	H8	108.506
H7	C1	H8	109.754	H10	C4	H12	108.082
H10	C4	H13	107.398	H11	C5	H14	108.272
H11	C5	H15	108.155	H12	C4	H13	108.240
H14	C5	H15	107.769

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.293
2	S	-0.130
3	C	0.025
4	C	-0.249
5	C	-0.258
6	H	0.118
7	H	0.110
8	H	0.108
9	H	0.063
10	H	0.080
11	H	0.098
12	H	0.081
13	H	0.078
14	H	0.079
15	H	0.088

	x	y	z	Total
	-0.242	1.257	0.919	1.576
CHELPG
AIM
ESP

	x	y	z
x	12.602	0.115	0.017
y	0.115	10.121	0.280
z	0.017	0.280	8.766

<r²>	184.080
(<r²>)^1/2	13.568

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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