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	hartrees
Energy at 0K	-517.381859
Energy at 298.15K	-517.390400
Nuclear repulsion energy	170.353485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3016	18.92
2	A'	3115	2988	52.81
3	A'	3066	2941	4.25
4	A'	3046	2922	31.36
5	A'	2695	2585	3.51
6	A'	1504	1442	5.02
7	A'	1496	1435	14.02
8	A'	1418	1360	4.51
9	A'	1302	1248	13.92
10	A'	1195	1147	4.36
11	A'	1113	1067	20.27
12	A'	911	874	1.82
13	A'	865	830	7.08
14	A'	628	602	4.40
15	A'	400	384	0.33
16	A'	334	320	0.17
17	A'	264	253	0.07
18	A"	3142	3014	13.84
19	A"	3107	2980	0.00
20	A"	3042	2918	16.10
21	A"	1486	1425	2.77
22	A"	1481	1420	1.24
23	A"	1401	1344	9.37
24	A"	1337	1282	0.72
25	A"	1149	1102	1.14
26	A"	961	922	0.07
27	A"	933	895	1.39
28	A"	326	312	2.60
29	A"	241	231	0.06
30	A"	188	181	13.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
S2	-0.971	-0.991	0.000
H3	-0.786	1.320	0.000
H4	0.080	-1.830	0.000
C5	0.830	0.709	1.263
C6	0.830	0.709	-1.263
H7	1.603	-0.059	1.308
H8	1.603	-0.059	-1.308
H9	1.327	1.682	1.280
H10	0.214	0.620	2.155
H11	0.214	0.620	-2.155
H12	1.327	1.682	-1.280

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8314	1.0922	2.3933	1.5181	1.5181	2.1603	2.1603	2.1572	2.1662	2.1662	2.1572
S2	1.8314		2.3180	1.3449	2.7801	2.7801	3.0342	3.0342	3.7501	2.9395	2.9395	3.7501
H3	1.0922	2.3180		3.2669	2.1399	2.1399	3.0534	3.0534	2.4971	2.4766	2.4766	2.4971
H4	2.3933	1.3449	3.2669		2.9337	2.9337	2.6773	2.6773	3.9407	3.2654	3.2654	3.9407
C5	1.5181	2.7801	2.1399	2.9337		2.5251	1.0914	2.7922	1.0923	1.0882	3.4737	2.7670
C6	1.5181	2.7801	2.1399	2.9337	2.5251		2.7922	1.0914	2.7670	3.4737	1.0882	1.0923
H7	2.1603	3.0342	3.0534	2.6773	1.0914	2.7922		2.6160	1.7633	1.7634	3.7926	3.1313
H8	2.1603	3.0342	3.0534	2.6773	2.7922	1.0914	2.6160		3.1313	3.7926	1.7634	1.7633
H9	2.1572	3.7501	2.4971	3.9407	1.0923	2.7670	1.7633	3.1313		1.7703	3.7636	2.5595
H10	2.1662	2.9395	2.4766	3.2654	1.0882	3.4737	1.7634	3.7926	1.7703		4.3097	3.7636
H11	2.1662	2.9395	2.4766	3.2654	3.4737	1.0882	3.7926	1.7634	3.7636	4.3097		1.7703
H12	2.1572	3.7501	2.4971	3.9407	2.7670	1.0923	3.1313	1.7633	2.5595	3.7636	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.589	C1	C5	H7	110.702
C1	C5	H9	110.393	C1	C5	H10	111.365
C1	C6	H8	110.702	C1	C6	H11	111.365
C1	C6	H12	110.393	S2	C1	H3	101.917
S2	C1	C5	111.860	S2	C1	C6	111.860
H3	C1	C5	109.035	H3	C1	C6	109.035
C5	C1	C6	112.543	H7	C5	H9	107.700
H7	C5	H10	108.005	H8	C6	H11	108.005
H8	C6	H12	107.700	H9	C5	H10	108.557
H11	C6	H12	108.557

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.075
2	S	-0.172
3	H	0.097
4	H	0.088
5	C	-0.245
6	C	-0.245
7	H	0.086
8	H	0.086
9	H	0.086
10	H	0.104
11	H	0.104
12	H	0.086

	x	y	z	Total
	1.413	0.967	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	7.477	-0.323	0.000
y	-0.323	9.568	0.000
z	0.000	0.000	7.917

<r²>	124.547
(<r²>)^1/2	11.160

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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