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	hartrees
Energy at 0K	-556.441907
Energy at 298.15K	-556.452271
Nuclear repulsion energy	228.389946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3043	32.83
2	A	3052	3028	30.35
3	A	3039	3016	58.51
4	A	3033	3010	45.18
5	A	3027	3004	7.39
6	A	3002	2979	26.11
7	A	2965	2943	28.90
8	A	2959	2937	30.52
9	A	2951	2929	6.63
10	A	2411	2393	64.34
11	A	1514	1503	12.75
12	A	1512	1500	4.74
13	A	1502	1490	3.92
14	A	1497	1486	0.25
15	A	1480	1469	3.14
16	A	1428	1417	6.10
17	A	1410	1400	4.93
18	A	1361	1351	4.55
19	A	1339	1329	1.15
20	A	1264	1255	39.61
21	A	1228	1219	1.95
22	A	1181	1172	6.49
23	A	1118	1110	4.58
24	A	1064	1055	3.02
25	A	961	954	0.85
26	A	948	941	1.07
27	A	930	923	5.04
28	A	867	860	3.12
29	A	848	841	2.49
30	A	747	741	6.01
31	A	653	648	7.02
32	A	419	415	0.37
33	A	384	381	1.92
34	A	321	319	0.75
35	A	241	239	0.23
36	A	217	216	0.14
37	A	196	195	3.04
38	A	128	127	7.17
39	A	60	60	21.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	1.473	0.169
H2	0.113	2.052	-0.043
H3	1.203	1.504	1.260
H4	1.874	1.979	-0.325
S5	-1.977	0.070	-0.124
H6	-2.771	-0.950	0.393
C7	2.224	-0.779	-0.070
H8	2.161	-1.813	-0.451
H9	3.072	-0.282	-0.573
H10	2.454	-0.825	1.010
C11	-0.271	-0.748	0.342
H12	-0.314	-1.792	-0.005
H13	-0.183	-0.728	1.440
C14	0.904	0.006	-0.325
H15	0.719	0.019	-1.417

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1021	1.1055	1.1037	3.3282	4.5111	2.5618	3.5315	2.7953	2.8330	2.5789	3.5340	2.8154	1.5528	2.1736
H2	1.1021		1.7842	1.7850	2.8818	4.1866	3.5317	4.3935	3.8057	3.8556	2.8531	3.8679	3.1651	2.2114	2.5278
H3	1.1055	1.7842		1.7860	3.7528	4.7509	2.8330	3.8539	3.1694	2.6560	2.8444	3.8427	2.6341	2.2016	3.0996
H4	1.1037	1.7850	1.7860		4.3028	5.5388	2.7913	3.8047	2.5703	3.1592	3.5336	4.3713	3.8312	2.1982	2.5229
S5	3.3282	2.8818	3.7528	4.3028		1.3931	4.2865	4.5583	5.0808	4.6605	1.9484	2.4988	2.5104	2.8881	2.9904
H6	4.5111	4.1866	4.7509	5.5388	1.3931		5.0201	5.0783	5.9601	5.2631	2.5087	2.6273	2.8006	3.8648	4.0500
C7	2.5618	3.5317	2.8330	2.7913	4.2865	5.0201		1.1040	1.1036	1.1052	2.5297	2.7342	2.8424	1.5577	2.1722
H8	3.5315	4.3935	3.8539	3.8047	4.5583	5.0783	1.1040		1.7854	1.7880	2.7715	2.5158	3.2016	2.2155	2.5243
H9	2.7953	3.8057	3.1694	2.5703	5.0808	5.9601	1.1036	1.7854		1.7842	3.4974	3.7508	3.8532	2.2014	2.5177
H10	2.8330	3.8556	2.6560	3.1592	4.6605	5.2631	1.1052	1.7880	1.7842		2.8070	3.1031	2.6737	2.2088	3.1009
C11	2.5789	2.8531	2.8444	3.5336	1.9484	2.5087	2.5297	2.7715	3.4974	2.8070		1.1004	1.1016	1.5478	2.1602
H12	3.5340	3.8679	3.8427	4.3713	2.4988	2.6273	2.7342	2.5158	3.7508	3.1031	1.1004		1.7989	2.1953	2.5185
H13	2.8154	3.1651	2.6341	3.8312	2.5104	2.8006	2.8424	3.2016	3.8532	2.6737	1.1016	1.7989		2.1995	3.0884
C14	1.5528	2.2114	2.2016	2.1982	2.8881	3.8648	1.5577	2.2155	2.2014	2.2088	1.5478	2.1953	2.1995		1.1075
H15	2.1736	2.5278	3.0996	2.5229	2.9904	4.0500	2.1722	2.5243	2.5177	3.1009	2.1602	2.5185	3.0884	1.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.893	C1	C14	C11	112.557
C1	C14	H15	108.422	H2	C1	H3	107.847
H2	C1	H4	108.045	H2	C1	C14	111.682
H3	C1	H4	107.882	H3	C1	C14	110.704
H4	C1	C14	110.541	S5	C11	H12	106.768
S5	C11	H13	107.516	S5	C11	C14	110.874
H6	S5	C11	95.883	C7	C14	C11	109.094
C7	C14	H15	107.988	H8	C7	H9	107.946
H8	C7	H10	108.059	H8	C7	C14	111.546
H9	C7	H10	107.751	H9	C7	C14	110.455
H10	C7	C14	110.942	C11	C14	H15	107.732
H12	C11	H13	109.565	H12	C11	C14	110.855
H13	C11	C14	111.112

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

using model chemistry: BLYP/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	-0.366
2	H	0.145
3	H	0.116
4	H	0.117
5	S	-0.017
6	H	0.036
7	C	-0.364
8	H	0.118
9	H	0.125
10	H	0.119
11	C	-0.406
12	H	0.150
13	H	0.151
14	C	-0.047
15	H	0.124

	x	y	z	Total
	1.314	-1.382	0.692	2.029
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	211.540
(<r²>)^1/2	14.544

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

using model chemistry: BLYP/6-31G

States and conformations

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