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	hartrees
Energy at 0K	-556.621664
Energy at 298.15K	-556.632173
HF Energy	-556.621664
Nuclear repulsion energy	233.116518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3017	31.40
2	A	3055	3011	42.54
3	A	3051	3007	47.16
4	A	3044	3000	32.57
5	A	3039	2995	10.54
6	A	2996	2953	38.37
7	A	2978	2936	26.63
8	A	2972	2930	27.36
9	A	2968	2925	3.54
10	A	2627	2589	11.46
11	A	1484	1463	12.05
12	A	1480	1459	6.46
13	A	1471	1449	3.66
14	A	1462	1441	0.38
15	A	1452	1431	3.13
16	A	1397	1377	7.47
17	A	1377	1357	6.34
18	A	1348	1328	2.53
19	A	1331	1312	1.08
20	A	1257	1239	27.22
21	A	1217	1200	3.42
22	A	1171	1155	5.92
23	A	1119	1103	3.51
24	A	1064	1048	3.44
25	A	953	939	0.91
26	A	951	937	0.64
27	A	922	909	1.43
28	A	880	867	1.64
29	A	863	851	2.37
30	A	774	763	3.70
31	A	702	692	2.72
32	A	419	413	0.13
33	A	388	382	1.36
34	A	332	327	0.21
35	A	244	240	0.15
36	A	215	212	0.12
37	A	200	197	1.88
38	A	149	147	11.09
39	A	74	73	9.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.004	1.454	0.166
H2	0.103	2.038	-0.049
H3	1.167	1.478	1.252
H4	1.854	1.952	-0.314
S5	-1.916	0.065	-0.126
H6	-2.702	-0.877	0.446
C7	2.173	-0.776	-0.062
H8	2.107	-1.802	-0.441
H9	3.025	-0.289	-0.549
H10	2.386	-0.824	1.014
C11	-0.299	-0.728	0.329
H12	-0.324	-1.768	-0.011
H13	-0.190	-0.714	1.419
C14	0.878	0.007	-0.325
H15	0.700	0.021	-1.410

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0948	1.0979	1.0959	3.2472	4.3868	2.5279	3.4915	2.7631	2.7962	2.5468	3.4894	2.7742	1.5336	2.1521
H2	1.0948		1.7709	1.7729	2.8242	4.0752	3.4927	4.3493	3.7683	3.8120	2.8204	3.8297	3.1327	2.1910	2.5052
H3	1.0979	1.7709		1.7741	3.6608	4.6003	2.7961	3.8096	3.1338	2.6162	2.8052	3.7887	2.5837	2.1760	3.0704
H4	1.0959	1.7729	1.7741		4.2206	5.4162	2.7580	3.7652	2.5394	3.1228	3.4974	4.3213	3.7802	2.1767	2.5028
S5	3.2472	2.8242	3.6608	4.2206		1.3529	4.1754	4.4473	4.9723	4.5392	1.8582	2.4310	2.4442	2.8019	2.9150
H6	4.3868	4.0752	4.6003	5.4162	1.3529		4.9019	4.9769	5.8422	5.1201	2.4104	2.5800	2.6986	3.7665	3.9774
C7	2.5279	3.4927	2.7961	2.7580	4.1754	4.9019		1.0964	1.0960	1.0978	2.5027	2.6871	2.7894	1.5359	2.1498
H8	3.4915	4.3493	3.8096	3.7652	4.4473	4.9769	1.0964		1.7734	1.7754	2.7451	2.4692	3.1501	2.1906	2.4988
H9	2.7631	3.7683	3.1338	2.5394	4.9723	5.8422	1.0960	1.7734		1.7715	3.4658	3.7004	3.7939	2.1792	2.4985
H10	2.7962	3.8120	2.6162	3.1228	4.5392	5.1201	1.0978	1.7754	1.7715		2.7729	3.0474	2.6106	2.1815	3.0713
C11	2.5468	2.8204	2.8052	3.4974	1.8582	2.4104	2.5027	2.7451	3.4658	2.7729		1.0940	1.0960	1.5335	2.1404
H12	3.4894	3.8297	3.7887	4.3213	2.4310	2.5800	2.6871	2.4692	3.7004	3.0474	1.0940		1.7814	2.1661	2.4910
H13	2.7742	3.1327	2.5837	3.7802	2.4442	2.6986	2.7894	3.1501	3.7939	2.6106	1.0960	1.7814		2.1683	3.0555
C14	1.5336	2.1910	2.1760	2.1767	2.8019	3.7665	1.5359	2.1906	2.1792	2.1815	1.5335	2.1661	2.1683		1.0996
H15	2.1521	2.5052	3.0704	2.5028	2.9150	3.9774	2.1498	2.4988	2.4985	3.0713	2.1404	2.4910	3.0555	1.0996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.881	C1	C14	C11	112.273
C1	C14	H15	108.505	H2	C1	H3	107.739
H2	C1	H4	108.049	H2	C1	C14	111.857
H3	C1	H4	107.937	H3	C1	C14	110.475
H4	C1	C14	110.641	S5	C11	H12	108.056
S5	C11	H13	108.908	S5	C11	C14	111.039
H6	S5	C11	96.010	C7	C14	C11	109.249
C7	C14	H15	108.173	H8	C7	H9	107.972
H8	C7	H10	108.026	H8	C7	C14	111.560
H9	C7	H10	107.708	H9	C7	C14	110.679
H10	C7	C14	110.752	C11	C14	H15	107.620
H12	C11	H13	108.868	H12	C11	C14	109.928
H13	C11	C14	109.989

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: B97D3/TZVP

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	-0.335
2	H	0.129
3	H	0.098
4	H	0.112
5	S	-0.132
6	H	0.083
7	C	-0.346
8	H	0.112
9	H	0.120
10	H	0.103
11	C	-0.261
12	H	0.141
13	H	0.131
14	C	-0.073
15	H	0.119

	x	y	z	Total
	1.048	-1.107	0.571	1.628
CHELPG
AIM
ESP

	x	y	z
x	12.366	-0.177	0.044
y	-0.177	9.690	-0.311
z	0.044	-0.311	8.399

<r²>	203.337
(<r²>)^1/2	14.260

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)