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	hartrees
Energy at 0K	-556.309431
Energy at 298.15K	-556.319749
Nuclear repulsion energy	240.178390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3043	6.31
2	A	3048	3027	18.14
3	A	3043	3022	18.80
4	A	3040	3019	18.25
5	A	3030	3009	29.67
6	A	3022	3001	15.41
7	A	2966	2946	6.13
8	A	2965	2944	48.46
9	A	2957	2936	26.29
10	A	2954	2934	17.84
11	A	1455	1445	6.50
12	A	1444	1434	7.50
13	A	1434	1424	4.45
14	A	1432	1422	7.77
15	A	1426	1416	4.27
16	A	1412	1402	8.59
17	A	1362	1353	5.59
18	A	1344	1335	9.11
19	A	1299	1290	2.30
20	A	1292	1283	0.68
21	A	1222	1214	24.89
22	A	1141	1133	12.50
23	A	1104	1096	0.90
24	A	1036	1029	3.89
25	A	940	934	5.40
26	A	930	924	1.89
27	A	925	919	2.54
28	A	900	894	1.22
29	A	867	861	0.82
30	A	707	702	0.63
31	A	616	611	1.78
32	A	406	403	0.75
33	A	331	329	0.68
34	A	312	310	0.40
35	A	239	237	0.06
36	A	214	213	0.00
37	A	191	189	0.48
38	A	152	151	0.34
39	A	73	73	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.092	0.372	0.285
S2	0.764	-0.719	-0.310
C3	-0.728	0.128	0.369
C4	-0.963	1.499	-0.259
C5	-1.913	-0.812	0.152
H6	3.037	-0.135	0.053
H7	2.085	1.346	-0.221
H8	2.027	0.514	1.372
H9	-0.550	0.241	1.451
H10	-0.111	2.175	-0.107
H11	-1.757	-1.778	0.650
H12	-1.134	1.404	-1.340
H13	-1.848	1.977	0.190
H14	-2.832	-0.359	0.550
H15	-2.070	-1.001	-0.921

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8190	2.8316	3.3018	4.1782	1.0968	1.0975	1.0985	2.8910	2.8735	4.4235	3.7574	4.2560	4.9853	4.5454
S2	1.8190		1.8449	2.8118	2.7175	2.3747	2.4526	2.4382	2.3976	3.0300	2.8974	3.0288	3.7872	3.7149	2.9124
C3	2.8316	1.8449		1.5265	1.5281	3.7869	3.1208	2.9565	1.1021	2.1900	2.1838	2.1720	2.1695	2.1676	2.1772
C4	3.3018	2.8118	1.5265		2.5321	4.3323	3.0518	3.5453	2.1631	1.0982	3.4919	1.0993	1.1016	2.7570	2.8130
C5	4.1782	2.7175	1.5281	2.5321		4.9964	4.5575	4.3319	2.1573	3.4976	1.0979	2.7826	2.7899	1.0998	1.1000
H6	1.0968	2.3747	3.7869	4.3323	4.9964		1.7819	1.7836	3.8677	3.9075	5.1020	4.6595	5.3240	5.8941	5.2703
H7	1.0975	2.4526	3.1208	3.0518	4.5575	1.7819		1.7983	3.3103	2.3494	5.0268	3.4084	4.0045	5.2606	4.8222
H8	1.0985	2.4382	2.9565	3.5453	4.3319	1.7836	1.7983		2.5921	3.0843	4.4818	4.2594	4.3072	5.0044	4.9329
H9	2.8910	2.3976	1.1021	2.1631	2.1573	3.8677	3.3103	2.5921		2.5220	2.4842	3.0804	2.5082	2.5257	3.0785
H10	2.8735	3.0300	2.1900	1.0982	3.4976	3.9075	2.3494	3.0843	2.5220		4.3477	1.7788	1.7739	3.7759	3.8190
H11	4.4235	2.8974	2.1838	3.4919	1.0979	5.1020	5.0268	4.4818	2.4842	4.3477		3.8043	3.7837	1.7828	1.7801
H12	3.7574	3.0288	2.1720	1.0993	2.7826	4.6595	3.4084	4.2594	3.0804	1.7788	3.8043		1.7837	3.0930	2.6144
H13	4.2560	3.7872	2.1695	1.1016	2.7899	5.3240	4.0045	4.3072	2.5082	1.7739	3.7837	1.7837		2.5602	3.1860
H14	4.9853	3.7149	2.1676	2.7570	1.0998	5.8941	5.2606	5.0044	2.5257	3.7759	1.7828	3.0930	2.5602		1.7768
H15	4.5454	2.9124	2.1772	2.8130	1.1000	5.2703	4.8222	4.9329	3.0785	3.8190	1.7801	2.6144	3.1860	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.218	S2	C1	H6	106.417
S2	C1	H7	112.100	S2	C1	H8	110.962
S2	C3	C4	112.685	S2	C3	C5	106.972
S2	C3	H9	106.134	C3	C4	H10	112.069
C3	C4	H12	110.562	C3	C4	H13	110.223
C3	C5	H11	111.481	C3	C5	H14	110.075
C3	C5	H15	110.821	C4	C3	C5	111.977
C4	C3	H9	109.702	C5	C3	H9	109.141
H6	C1	H7	108.598	H6	C1	H8	108.674
H7	C1	H8	109.947	H10	C4	H12	108.088
H10	C4	H13	107.484	H11	C5	H14	108.430
H11	C5	H15	108.176	H12	C4	H13	108.280
H14	C5	H15	107.742

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.286
2	S	-0.090
3	C	-0.057
4	C	-0.264
5	C	-0.282
6	H	0.112
7	H	0.107
8	H	0.103
9	H	0.089
10	H	0.094
11	H	0.102
12	H	0.097
13	H	0.088
14	H	0.090
15	H	0.097

	x	y	z	Total
	-0.241	1.269	0.883	1.564
CHELPG
AIM
ESP

	x	y	z
x	12.912	0.132	0.018
y	0.132	10.360	0.316
z	0.018	0.316	8.761

<r²>	184.276
(<r²>)^1/2	13.575

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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