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	hartrees
Energy at 0K	-556.637395
Energy at 298.15K	-556.647817
HF Energy	-556.637395
Nuclear repulsion energy	240.269510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3036	10.77
2	A	3062	3019	23.20
3	A	3060	3017	27.47
4	A	3056	3013	25.47
5	A	3044	3001	43.86
6	A	3036	2994	14.04
7	A	2982	2940	16.74
8	A	2979	2938	51.72
9	A	2973	2931	23.55
10	A	2971	2929	28.17
11	A	1481	1460	5.85
12	A	1471	1450	4.73
13	A	1461	1440	7.88
14	A	1459	1439	3.69
15	A	1452	1432	3.10
16	A	1439	1419	7.48
17	A	1389	1370	3.89
18	A	1370	1351	5.52
19	A	1323	1305	3.64
20	A	1318	1300	1.17
21	A	1247	1229	27.49
22	A	1157	1141	12.56
23	A	1107	1092	0.96
24	A	1055	1040	3.67
25	A	958	945	5.86
26	A	948	934	2.40
27	A	941	928	0.47
28	A	917	904	1.01
29	A	864	852	1.05
30	A	693	683	0.78
31	A	610	602	2.30
32	A	415	410	0.80
33	A	339	335	0.68
34	A	323	319	0.35
35	A	244	241	0.11
36	A	224	221	0.12
37	A	207	204	0.33
38	A	164	162	0.41
39	A	65	64	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	2.090	0.373	0.293
S2	0.766	-0.719	-0.316
C3	-0.726	0.127	0.367
C4	-0.963	1.497	-0.263
C5	-1.915	-0.811	0.158
H6	3.036	-0.112	0.044
H7	2.061	1.355	-0.186
H8	2.027	0.488	1.380
H9	-0.544	0.243	1.443
H10	-0.117	2.172	-0.105
H11	-1.755	-1.774	0.649
H12	-1.126	1.399	-1.341
H13	-1.850	1.967	0.179
H14	-2.824	-0.357	0.569
H15	-2.083	-0.992	-0.909

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8217	2.8276	3.3008	4.1789	1.0924	1.0929	1.0941	2.8772	2.8750	4.4188	3.7504	4.2522	4.9760	4.5524
S2	1.8217		1.8464	2.8122	2.7247	2.3772	2.4490	2.4338	2.3957	3.0307	2.8987	3.0199	3.7831	3.7156	2.9230
C3	2.8276	1.8464		1.5274	1.5288	3.7834	3.0954	2.9551	1.0970	2.1856	2.1803	2.1679	2.1653	2.1630	2.1732
C4	3.3008	2.8122	1.5274		2.5321	4.3222	3.0286	3.5580	2.1586	1.0934	3.4879	1.0947	1.0972	2.7563	2.8051
C5	4.1789	2.7247	1.5288	2.5321		5.0018	4.5410	4.3266	2.1542	3.4926	1.0935	2.7852	2.7788	1.0955	1.0955
H6	1.0924	2.3772	3.7834	4.3222	5.0018		1.7769	1.7784	3.8605	3.8967	5.1074	4.6396	5.3126	5.8890	5.2810
H7	1.0929	2.4490	3.0954	3.0286	4.5410	1.7769		1.7901	3.2677	2.3278	5.0055	3.3900	3.9760	5.2316	4.8172
H8	1.0941	2.4338	2.9551	3.5580	4.3266	1.7784	1.7901		2.5836	3.1046	4.4672	4.2631	4.3202	4.9906	4.9315
H9	2.8772	2.3957	1.0970	2.1586	2.1542	3.8605	3.2677	2.5836		2.5098	2.4835	3.0704	2.5051	2.5145	3.0701
H10	2.8750	3.0307	2.1856	1.0934	3.4926	3.8967	2.3278	3.1046	2.5098		4.3389	1.7725	1.7684	3.7657	3.8107
H11	4.4188	2.8987	2.1803	3.4879	1.0935	5.1074	5.0055	4.4672	2.4835	4.3389		3.7991	3.7725	1.7769	1.7741
H12	3.7504	3.0199	2.1679	1.0947	2.7852	4.6396	3.3900	4.2631	3.0704	1.7725	3.7991		1.7777	3.1020	2.6122
H13	4.2522	3.7831	2.1653	1.0972	2.7788	5.3126	3.9760	4.3202	2.5051	1.7684	3.7725	1.7777		2.5506	3.1618
H14	4.9760	3.7156	2.1630	2.7563	1.0955	5.8890	5.2316	4.9906	2.5145	3.7657	1.7769	3.1020	2.5506		1.7710
H15	4.5524	2.9230	2.1732	2.8051	1.0955	5.2810	4.8172	4.9315	3.0701	3.8107	1.7741	2.6122	3.1618	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.482	S2	C1	H6	106.962
S2	C1	H7	112.034	S2	C1	H8	110.767
S2	C3	C4	112.962	S2	C3	C5	107.476
S2	C3	H9	106.338	C3	C4	H10	112.105
C3	C4	H12	110.379	C3	C4	H13	110.143
C3	C5	H11	111.444	C3	C5	H14	110.078
C3	C5	H15	110.671	C4	C3	C5	111.668
C4	C3	H9	109.367	C5	C3	H9	108.818
H6	C1	H7	108.560	H6	C1	H8	108.663
H7	C1	H8	109.738	H10	C4	H12	108.165
H10	C4	H13	107.548	H11	C5	H14	108.436
H11	C5	H15	108.251	H12	C4	H13	108.377
H14	C5	H15	107.853

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

using model chemistry: B97D3/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	-0.261
2	S	-0.099
3	C	-0.024
4	C	-0.243
5	C	-0.257
6	H	0.102
7	H	0.099
8	H	0.094
9	H	0.083
10	H	0.085
11	H	0.092
12	H	0.086
13	H	0.078
14	H	0.080
15	H	0.085

	x	y	z	Total
	-0.259	1.285	0.900	1.590
CHELPG
AIM
ESP

	x	y	z
x	12.768	0.124	0.013
y	0.124	10.250	0.331
z	0.013	0.331	8.683

<r²>	184.072
(<r²>)^1/2	13.567

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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