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	hartrees
Energy at 0K	-517.236650
Energy at 298.15K	-517.245012
Nuclear repulsion energy	167.131682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3033	24.71
2	A'	3016	3000	67.92
3	A'	2974	2959	4.96
4	A'	2955	2940	47.68
5	A'	2573	2559	13.93
6	A'	1473	1465	7.21
7	A'	1465	1457	12.15
8	A'	1386	1378	3.37
9	A'	1258	1251	17.55
10	A'	1152	1146	4.46
11	A'	1078	1073	25.18
12	A'	855	851	4.52
13	A'	832	828	7.91
14	A'	566	563	8.61
15	A'	397	395	0.46
16	A'	327	325	0.28
17	A'	261	260	0.06
18	A"	3047	3031	18.00
19	A"	3008	2992	0.27
20	A"	2949	2933	22.76
21	A"	1455	1447	2.18
22	A"	1451	1444	2.31
23	A"	1366	1359	6.27
24	A"	1294	1287	2.42
25	A"	1091	1085	1.63
26	A"	924	919	0.86
27	A"	911	906	0.68
28	A"	313	312	2.40
29	A"	238	237	0.43
30	A"	179	178	17.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.576	0.000
S2	-0.981	-1.030	0.000
H3	-0.807	1.329	0.000
H4	0.098	-1.862	0.000
C5	0.839	0.738	1.284
C6	0.839	0.738	-1.284
H7	1.634	-0.024	1.336
H8	1.634	-0.024	-1.336
H9	1.324	1.731	1.299
H10	0.216	0.643	2.186
H11	0.216	0.643	-2.186
H12	1.324	1.731	-1.299

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8825	1.1037	2.4401	1.5423	1.5423	2.1946	2.1946	2.1845	2.1976	2.1976	2.1845
S2	1.8825		2.3653	1.3624	2.8441	2.8441	3.1044	3.1044	3.8240	3.0018	3.0018	3.8240
H3	1.1037	2.3653		3.3165	2.1696	2.1696	3.0948	3.0948	2.5281	2.5091	2.5091	2.5281
H4	2.4401	1.3624	3.3165		2.9932	2.9932	2.7426	2.7426	4.0119	3.3267	3.3267	4.0119
C5	1.5423	2.8441	2.1696	2.9932		2.5685	1.1034	2.8426	1.1048	1.1001	3.5270	2.8091
C6	1.5423	2.8441	2.1696	2.9932	2.5685		2.8426	1.1034	2.8091	3.5270	1.1001	1.1048
H7	2.1946	3.1044	3.0948	2.7426	1.1034	2.8426		2.6719	1.7826	1.7834	3.8551	3.1807
H8	2.1946	3.1044	3.0948	2.7426	2.8426	1.1034	2.6719		3.1807	3.8551	1.7834	1.7826
H9	2.1845	3.8240	2.5281	4.0119	1.1048	2.8091	1.7826	3.1807		1.7886	3.8149	2.5971
H10	2.1976	3.0018	2.5091	3.3267	1.1001	3.5270	1.7834	3.8551	1.7886		4.3720	3.8149
H11	2.1976	3.0018	2.5091	3.3267	3.5270	1.1001	3.8551	1.7834	3.8149	4.3720		1.7886
H12	2.1845	3.8240	2.5281	4.0119	2.8091	1.1048	3.1807	1.7826	2.5971	3.8149	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.204	C1	C5	H7	111.005
C1	C5	H9	110.126	C1	C5	H10	111.443
C1	C6	H8	111.005	C1	C6	H11	111.443
C1	C6	H12	110.126	S2	C1	H3	101.562
S2	C1	C5	111.907	S2	C1	C6	111.907
H3	C1	C5	109.034	H3	C1	C6	109.034
C5	C1	C6	112.749	H7	C5	H9	107.657
H7	C5	H10	108.061	H8	C6	H11	108.061
H8	C6	H12	107.657	H9	C5	H10	108.425
H11	C6	H12	108.425

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: BLYP/6-31+G**

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	0.076
2	S	-0.055
3	H	0.164
4	H	0.052
5	C	-0.575
6	C	-0.575
7	H	0.149
8	H	0.149
9	H	0.144
10	H	0.163
11	H	0.163
12	H	0.144

	x	y	z	Total
	1.508	1.038	0.000	1.830
CHELPG
AIM
ESP

<r²>	129.535
(<r²>)^1/2	11.381

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)