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	hartrees
Energy at 0K	-37.708535
Energy at 298.15K	-37.719498
Nuclear repulsion energy	105.814614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	2975	70.51
2	A	3295	2959	57.37
3	A	3282	2947	149.61
4	A	3276	2942	54.99
5	A	3270	2937	5.83
6	A	3253	2921	51.00
7	A	3235	2905	6.63
8	A	3214	2886	44.26
9	A	3206	2879	47.37
10	A	2896	2600	25.87
11	A	1638	1471	9.99
12	A	1633	1466	4.44
13	A	1626	1460	3.09
14	A	1618	1453	1.16
15	A	1612	1447	3.33
16	A	1560	1401	4.54
17	A	1549	1391	1.62
18	A	1506	1353	7.03
19	A	1479	1329	2.82
20	A	1404	1261	38.36
21	A	1343	1206	5.30
22	A	1291	1159	7.11
23	A	1238	1112	3.50
24	A	1179	1059	3.27
25	A	1052	945	0.80
26	A	1041	934	0.21
27	A	1003	901	1.08
28	A	989	888	4.00
29	A	942	846	1.73
30	A	862	774	3.60
31	A	779	700	3.39
32	A	450	404	0.18
33	A	414	372	1.50
34	A	359	322	0.27
35	A	269	242	0.12
36	A	242	217	0.27
37	A	220	198	1.88
38	A	183	164	20.73
39	A	85	76	11.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	1.452	0.151
H2	-0.120	2.093	-0.087
H3	0.869	1.471	1.235
H4	1.617	1.888	-0.309
S5	-2.277	0.156	-0.244
H6	-3.124	-0.695	0.345
C7	1.767	-0.849	-0.040
H8	1.659	-1.865	-0.427
H9	2.657	-0.411	-0.496
H10	1.943	-0.915	1.036
C11	-0.716	-0.661	0.291
H12	-0.766	-1.704	-0.011
H13	-0.648	-0.618	1.377
C14	0.521	0.007	-0.346
H15	0.376	0.026	-1.428

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0899	1.0933	1.0919	3.2963	4.4138	2.5319	3.4927	2.7584	2.8033	2.5628	3.4955	2.7715	1.5420	2.1562
H2	1.0899		1.7649	1.7634	2.9028	4.1205	3.4958	4.3524	3.7616	3.8163	2.8426	3.8524	3.1262	2.1975	2.5128
H3	1.0933	1.7649		1.7661	3.7166	4.6285	2.7957	3.8094	3.1199	2.6234	2.8190	3.7823	2.5855	2.1827	3.0693
H4	1.0919	1.7634	1.7661		4.2621	5.4379	2.7540	3.7544	2.5296	3.1258	3.5070	4.3207	3.7754	2.1772	2.5013
S5	3.2963	2.9028	3.7166	4.2621		1.3370	4.1726	4.4284	4.9732	4.5379	1.8411	2.4084	2.4252	2.8037	2.9080
H6	4.4138	4.1205	4.6285	5.4379	1.3370		4.9086	4.9837	5.8486	5.1179	2.4081	2.5894	2.6834	3.7751	3.9885
C7	2.5319	3.4958	2.7957	2.7540	4.1726	4.9086		1.0920	1.0915	1.0930	2.5129	2.6738	2.8101	1.5428	2.1509
H8	3.4927	4.3524	3.8094	3.7544	4.4284	4.9837	1.0920		1.7650	1.7676	2.7582	2.4654	3.1828	2.1920	2.4945
H9	2.7584	3.7616	3.1199	2.5296	4.9732	5.8486	1.0915	1.7650		1.7642	3.4732	3.6913	3.8046	2.1821	2.5028
H10	2.8033	3.8163	2.6234	3.1258	4.5379	5.1179	1.0930	1.7676	1.7642		2.7730	3.0093	2.6296	2.1868	3.0678
C11	2.5628	2.8426	2.8190	3.5070	1.8411	2.4081	2.5129	2.7582	3.4732	2.7730		1.0877	1.0888	1.5434	2.1492
H12	3.4955	3.8524	3.7823	4.3207	2.4084	2.5894	2.6738	2.4654	3.6913	3.0093	1.0877		1.7664	2.1669	2.5109
H13	2.7715	3.1262	2.5855	3.7754	2.4252	2.6834	2.8101	3.1828	3.8046	2.6296	1.0888	1.7664		2.1739	3.0545
C14	1.5420	2.1975	2.1827	2.1772	2.8037	3.7751	1.5428	2.1920	2.1821	2.1868	1.5434	2.1669	2.1739		1.0915
H15	2.1562	2.5128	3.0693	2.5013	2.9080	3.9885	2.1509	2.4945	2.5028	3.0678	2.1492	2.5109	3.0545	1.0915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.323	C1	C14	C11	112.326
C1	C14	H15	108.718	H2	C1	H3	107.885
H2	C1	H4	107.852	H2	C1	C14	112.082
H3	C1	H4	107.845	H3	C1	C14	110.689
H4	C1	C14	110.335	S5	C11	H12	107.848
S5	C11	H13	109.014	S5	C11	C14	111.566
H6	S5	C11	97.255	C7	C14	C11	109.024
C7	C14	H15	108.259	H8	C7	H9	107.870
H8	C7	H10	107.982	H8	C7	C14	111.446
H9	C7	H10	107.725	H9	C7	C14	110.692
H10	C7	C14	110.976	C11	C14	H15	108.082
H12	C11	H13	108.499	H12	C11	C14	109.676
H13	C11	C14	110.158

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

using model chemistry: HF/CEP-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	-0.388
2	H	0.146
3	H	0.094
4	H	0.118
5	S	-0.179
6	H	0.103
7	C	-0.374
8	H	0.120
9	H	0.136
10	H	0.091
11	C	-0.318
12	H	0.143
13	H	0.126
14	C	0.077
15	H	0.104

	x	y	z	Total
	1.042	-1.278	0.786	1.827
CHELPG
AIM
ESP

	x	y	z
x	10.334	-0.431	0.241
y	-0.431	7.821	-0.432
z	0.241	-0.432	6.717

<r²>	142.220
(<r²>)^1/2	11.926

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

using model chemistry: HF/CEP-31G*

States and conformations

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