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	hartrees
Energy at 0K	-517.275627
Energy at 298.15K	-517.284005
Nuclear repulsion energy	167.387840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3030	29.27
2	A'	3006	2998	77.64
3	A'	2966	2959	4.49
4	A'	2950	2943	50.44
5	A'	2508	2502	18.31
6	A'	1487	1484	7.58
7	A'	1479	1475	12.83
8	A'	1397	1394	4.27
9	A'	1271	1268	15.58
10	A'	1160	1157	4.31
11	A'	1087	1084	28.99
12	A'	858	856	4.77
13	A'	836	834	7.13
14	A'	565	564	8.51
15	A'	398	397	0.40
16	A'	328	328	0.29
17	A'	261	260	0.15
18	A"	3035	3028	22.51
19	A"	2995	2988	0.45
20	A"	2944	2936	19.75
21	A"	1469	1465	2.68
22	A"	1465	1461	1.13
23	A"	1378	1375	6.10
24	A"	1306	1303	1.71
25	A"	1098	1095	1.59
26	A"	930	928	0.98
27	A"	919	916	1.07
28	A"	314	313	1.53
29	A"	237	237	0.51
30	A"	180	179	16.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.576	0.000
S2	-0.976	-1.031	0.000
H3	-0.809	1.322	0.000
H4	0.109	-1.861	0.000
C5	0.834	0.740	1.283
C6	0.834	0.740	-1.283
H7	1.630	-0.019	1.340
H8	1.630	-0.019	-1.340
H9	1.317	1.730	1.303
H10	0.211	0.644	2.182
H11	0.211	0.644	-2.182
H12	1.317	1.730	-1.303

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8802	1.1012	2.4389	1.5388	1.5388	2.1920	2.1920	2.1829	2.1927	2.1927	2.1829
S2	1.8802		2.3595	1.3662	2.8387	2.8387	3.1003	3.1003	3.8188	2.9955	2.9955	3.8188
H3	1.1012	2.3595		3.3131	2.1645	2.1645	3.0892	3.0892	2.5270	2.5021	2.5021	2.5270
H4	2.4389	1.3662	3.3131		2.9889	2.9889	2.7387	2.7387	4.0065	3.3229	3.3229	4.0065
C5	1.5388	2.8387	2.1645	2.9889		2.5658	1.1010	2.8441	1.1025	1.0976	3.5213	2.8106
C6	1.5388	2.8387	2.1645	2.9889	2.5658		2.8441	1.1010	2.8106	3.5213	1.0976	1.1025
H7	2.1920	3.1003	3.0892	2.7387	1.1010	2.8441		2.6800	1.7772	1.7777	3.8540	3.1843
H8	2.1920	3.1003	3.0892	2.7387	2.8441	1.1010	2.6800		3.1843	3.8540	1.7777	1.7772
H9	2.1829	3.8188	2.5270	4.0065	1.1025	2.8106	1.7772	3.1843		1.7827	3.8137	2.6051
H10	2.1927	2.9955	2.5021	3.3229	1.0976	3.5213	1.7777	3.8540	1.7827		4.3630	3.8137
H11	2.1927	2.9955	2.5021	3.3229	3.5213	1.0976	3.8540	1.7777	3.8137	4.3630		1.7827
H12	2.1829	3.8188	2.5270	4.0065	2.8106	1.1025	3.1843	1.7772	2.6051	3.8137	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.107	C1	C5	H7	111.189
C1	C5	H9	110.384	C1	C5	H10	111.454
C1	C6	H8	111.189	C1	C6	H11	111.454
C1	C6	H12	110.384	S2	C1	H3	101.415
S2	C1	C5	111.868	S2	C1	C6	111.868
H3	C1	C5	109.018	H3	C1	C6	109.018
C5	C1	C6	112.966	H7	C5	H9	107.512
H7	C5	H10	107.909	H8	C6	H11	107.909
H8	C6	H12	107.512	H9	C5	H10	108.246
H11	C6	H12	108.246

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

using model chemistry: BLYP/6-311G*

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	-0.372
2	S	-0.107
3	H	0.227
4	H	0.131
5	C	-0.553
6	C	-0.553
7	H	0.195
8	H	0.195
9	H	0.196
10	H	0.223
11	H	0.223
12	H	0.196

	x	y	z	Total
	1.549	1.036	0.000	1.863
CHELPG
AIM
ESP

<r²>	129.232
(<r²>)^1/2	11.368

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

using model chemistry: BLYP/6-311G*

States and conformations

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