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	hartrees
Energy at 0K	-556.367323
Energy at 298.15K	-556.358918
HF Energy	-556.661904
Nuclear repulsion energy	233.326555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3005	26.76
2	A	3106	2998	34.29
3	A	3103	2995	36.97
4	A	3096	2988	24.13
5	A	3092	2983	6.44
6	A	3049	2942	28.51
7	A	3031	2925	19.26
8	A	3026	2920	21.14
9	A	3017	2911	5.11
10	A	2684	2590	6.22
11	A	1508	1455	6.59
12	A	1504	1452	6.13
13	A	1495	1443	2.30
14	A	1486	1434	0.58
15	A	1476	1425	3.30
16	A	1423	1373	4.80
17	A	1403	1354	3.86
18	A	1372	1324	3.47
19	A	1357	1309	0.93
20	A	1276	1231	28.13
21	A	1237	1194	3.41
22	A	1194	1152	5.67
23	A	1143	1103	3.24
24	A	1080	1042	2.45
25	A	973	939	0.91
26	A	968	934	0.49
27	A	934	901	1.36
28	A	904	872	1.80
29	A	875	845	1.85
30	A	795	767	2.92
31	A	722	697	2.24
32	A	421	406	0.12
33	A	388	375	1.01
34	A	334	323	0.14
35	A	246	237	0.14
36	A	219	211	0.16
37	A	203	196	1.60
38	A	159	153	10.47
39	A	75	73	9.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	1.454	0.166
H2	0.126	2.048	-0.043
H3	1.194	1.485	1.248
H4	1.870	1.942	-0.322
S5	-1.914	0.066	-0.130
H6	-2.708	-0.849	0.456
C7	2.164	-0.789	-0.065
H8	2.088	-1.813	-0.445
H9	3.018	-0.311	-0.555
H10	2.385	-0.844	1.007
C11	-0.310	-0.718	0.336
H12	-0.335	-1.760	0.010
H13	-0.208	-0.697	1.426
C14	0.875	0.007	-0.321
H15	0.694	0.022	-1.404

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0934	1.0966	1.0946	3.2593	4.3919	2.5284	3.4912	2.7620	2.8025	2.5525	3.4921	2.7789	1.5343	2.1499
H2	1.0934		1.7679	1.7690	2.8461	4.0838	3.4931	4.3497	3.7673	3.8174	2.8258	3.8367	3.1314	2.1924	2.5061
H3	1.0966	1.7679		1.7697	3.6839	4.6153	2.7990	3.8133	3.1310	2.6267	2.8186	3.7951	2.5994	2.1793	3.0699
H4	1.0946	1.7690	1.7697		4.2277	5.4179	2.7586	3.7632	2.5396	3.1297	3.5012	4.3220	3.7862	2.1763	2.4977
S5	3.2593	2.8461	3.6839	4.2277		1.3455	4.1665	4.4320	4.9646	4.5388	1.8447	2.4172	2.4311	2.7957	2.9031
H6	4.3919	4.0838	4.6153	5.4179	1.3455		4.9000	4.9745	5.8397	5.1230	2.4049	2.5804	2.6860	3.7647	3.9743
C7	2.5284	3.4931	2.7990	2.7586	4.1665	4.9000		1.0949	1.0946	1.0965	2.5068	2.6824	2.8025	1.5360	2.1472
H8	3.4912	4.3497	3.8133	3.7632	4.4320	4.9745	1.0949		1.7699	1.7712	2.7494	2.4665	3.1647	2.1904	2.4960
H9	2.7620	3.7673	3.1310	2.5396	4.9646	5.8397	1.0946	1.7699		1.7678	3.4691	3.6968	3.8049	2.1794	2.4968
H10	2.8025	3.8174	2.6267	3.1297	4.5388	5.1230	1.0965	1.7712	1.7678		2.7802	3.0393	2.6305	2.1839	3.0701
C11	2.5525	2.8258	2.8186	3.5012	1.8447	2.4049	2.5068	2.7494	3.4691	2.7802		1.0926	1.0945	1.5360	2.1410
H12	3.4921	3.8367	3.7951	4.3220	2.4172	2.5804	2.6824	2.4665	3.6968	3.0393	1.0926		1.7752	2.1668	2.4972
H13	2.7789	3.1314	2.5994	3.7862	2.4311	2.6860	2.8025	3.1647	3.8049	2.6305	1.0945	1.7752		2.1719	3.0558
C14	1.5343	2.1924	2.1793	2.1763	2.7957	3.7647	1.5360	2.1904	2.1794	2.1839	1.5360	2.1668	2.1719		1.0983
H15	2.1499	2.5061	3.0699	2.4977	2.9031	3.9743	2.1472	2.4960	2.4968	3.0701	2.1410	2.4972	3.0558	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.908	C1	C14	C11	112.388
C1	C14	H15	108.341	H2	C1	H3	107.725
H2	C1	H4	107.899	H2	C1	C14	111.978
H3	C1	H4	107.773	H3	C1	C14	110.722
H4	C1	C14	110.583	S5	C11	H12	108.282
S5	C11	H13	109.069	S5	C11	C14	111.197
H6	S5	C11	96.599	C7	C14	C11	109.339
C7	C14	H15	108.099	H8	C7	H9	107.865
H8	C7	H10	107.885	H8	C7	C14	111.613
H9	C7	H10	107.615	H9	C7	C14	110.706
H10	C7	C14	110.995	C11	C14	H15	107.614
H12	C11	H13	108.491	H12	C11	C14	109.791
H13	C11	C14	109.950

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

using model chemistry: G4

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	-0.385
2	H	0.138
3	H	0.113
4	H	0.112
5	S	-0.283
6	H	0.151
7	C	-0.391
8	H	0.113
9	H	0.117
10	H	0.115
11	C	-0.182
12	H	0.125
13	H	0.123
14	C	0.040
15	H	0.093

	x	y	z	Total
	1.136	-1.074	0.617	1.680
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>	202.925
(<r²>)^1/2	14.245

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

using model chemistry: G4

States and conformations

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