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	hartrees
Energy at 0K	-556.587712
Energy at 298.15K	-556.598213
Nuclear repulsion energy	230.605487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3032	46.48
2	A	3138	3016	40.15
3	A	3127	3006	81.02
4	A	3122	3001	44.14
5	A	3115	2995	10.69
6	A	3080	2961	32.69
7	A	3048	2930	10.75
8	A	3035	2918	26.78
9	A	3029	2912	33.96
10	A	2493	2396	41.36
11	A	1530	1470	21.32
12	A	1526	1467	10.99
13	A	1516	1458	8.33
14	A	1512	1453	0.26
15	A	1493	1435	4.15
16	A	1444	1388	17.06
17	A	1427	1372	17.84
18	A	1386	1332	1.77
19	A	1365	1313	1.75
20	A	1303	1253	18.72
21	A	1251	1203	3.40
22	A	1213	1166	11.52
23	A	1157	1112	5.17
24	A	1096	1054	3.95
25	A	983	945	0.97
26	A	980	942	3.69
27	A	951	914	4.14
28	A	890	856	6.60
29	A	887	853	1.01
30	A	783	752	5.58
31	A	691	664	5.11
32	A	424	408	0.49
33	A	389	374	1.35
34	A	329	317	0.49
35	A	236	227	0.43
36	A	204	196	1.95
37	A	198	191	0.85
38	A	150	144	18.05
39	A	76	74	12.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	1.464	0.170
H2	0.105	2.041	-0.023
H3	1.209	1.490	1.253
H4	1.853	1.968	-0.333
S5	-1.946	0.066	-0.131
H6	-2.756	-0.891	0.433
C7	2.200	-0.778	-0.073
H8	2.138	-1.804	-0.459
H9	3.045	-0.281	-0.568
H10	2.426	-0.830	1.002
C11	-0.284	-0.738	0.350
H12	-0.316	-1.781	0.018
H13	-0.190	-0.705	1.440
C14	0.888	0.005	-0.324
H15	0.700	0.018	-1.408

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0964	1.0995	1.0979	3.2906	4.4557	2.5461	3.5116	2.7753	2.8178	2.5645	3.5116	2.7882	1.5456	2.1639
H2	1.0964		1.7746	1.7761	2.8497	4.1220	3.5121	4.3710	3.7856	3.8315	2.8311	3.8454	3.1253	2.2016	2.5225
H3	1.0995	1.7746		1.7767	3.7283	4.6974	2.8074	3.8267	3.1341	2.6323	2.8307	3.8148	2.6098	2.1894	3.0832
H4	1.0979	1.7761	1.7767		4.2533	5.4774	2.7799	3.7851	2.5568	3.1532	3.5153	4.3456	3.8029	2.1872	2.5074
S5	3.2906	2.8497	3.7283	4.2533		1.3747	4.2320	4.5043	5.0225	4.6050	1.9081	2.4682	2.4798	2.8414	2.9385
H6	4.4557	4.1220	4.6974	5.4774	1.3747		4.9837	5.0584	5.9186	5.2140	2.4783	2.6305	2.7633	3.8283	4.0200
C7	2.5461	3.5121	2.8074	2.7799	4.2320	4.9837		1.0984	1.0978	1.0994	2.5205	2.7108	2.8298	1.5486	2.1606
H8	3.5116	4.3710	3.8267	3.7851	4.5043	5.0584	1.0984		1.7756	1.7788	2.7671	2.5004	3.1992	2.2034	2.5082
H9	2.7753	3.7856	3.1341	2.5568	5.0225	5.9186	1.0978	1.7756		1.7745	3.4835	3.7270	3.8311	2.1897	2.5092
H10	2.8178	3.8315	2.6323	3.1532	4.6050	5.2140	1.0994	1.7788	1.7745		2.7893	3.0647	2.6555	2.1959	3.0836
C11	2.5645	2.8311	2.8307	3.5153	1.9081	2.4783	2.5205	2.7671	3.4835	2.7893		1.0946	1.0955	1.5428	2.1516
H12	3.5116	3.8454	3.8148	4.3456	2.4682	2.6305	2.7108	2.5004	3.7270	3.0647	1.0946		1.7882	2.1812	2.5106
H13	2.7882	3.1253	2.6098	3.8029	2.4798	2.7633	2.8298	3.1992	3.8311	2.6555	1.0955	1.7882		2.1859	3.0705
C14	1.5456	2.2016	2.1894	2.1872	2.8414	3.8283	1.5486	2.2034	2.1897	2.1959	1.5428	2.1812	2.1859		1.1006
H15	2.1639	2.5225	3.0832	2.5074	2.9385	4.0200	2.1606	2.5082	2.5092	3.0836	2.1516	2.5106	3.0705	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.748	C1	C14	C11	112.274
C1	C14	H15	108.554	H2	C1	H3	107.832
H2	C1	H4	108.075	H2	C1	C14	111.754
H3	C1	H4	107.915	H3	C1	C14	110.604
H4	C1	C14	110.523	S5	C11	H12	107.452
S5	C11	H13	108.232	S5	C11	C14	110.404
H6	S5	C11	96.688	C7	C14	C11	109.238
C7	C14	H15	108.092	H8	C7	H9	107.906
H8	C7	H10	108.074	H8	C7	C14	111.562
H9	C7	H10	107.733	H9	C7	C14	110.516
H10	C7	C14	110.905	C11	C14	H15	107.801
H12	C11	H13	109.473	H12	C11	C14	110.438
H13	C11	C14	110.755

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

using model chemistry: B3LYP/SDD

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	-0.629
2	H	0.220
3	H	0.185
4	H	0.194
5	S	-0.045
6	H	0.079
7	C	-0.643
8	H	0.196
9	H	0.202
10	H	0.190
11	C	-0.645
12	H	0.236
13	H	0.230
14	C	0.036
15	H	0.193

	x	y	z	Total
	1.149	-1.318	0.690	1.879
CHELPG
AIM
ESP

	x	y	z
x	10.798	-0.152	0.023
y	-0.152	8.111	-0.543
z	0.023	-0.543	6.735

<r²>	207.250
(<r²>)^1/2	14.396

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

using model chemistry: B3LYP/SDD

States and conformations

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