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	hartrees
Energy at 0K	-517.234566
Energy at 298.15K	-517.242972
Nuclear repulsion energy	167.596279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3030	22.29
2	A'	3015	2999	57.19
3	A'	2963	2946	7.07
4	A'	2954	2938	37.62
5	A'	2578	2564	8.22
6	A'	1468	1459	3.33
7	A'	1460	1452	7.31
8	A'	1382	1375	1.62
9	A'	1258	1251	18.60
10	A'	1156	1149	4.44
11	A'	1078	1072	21.22
12	A'	859	854	4.03
13	A'	837	832	5.27
14	A'	570	567	7.13
15	A'	395	393	0.24
16	A'	323	322	0.26
17	A'	256	255	0.05
18	A"	3044	3028	16.05
19	A"	3007	2991	0.41
20	A"	2948	2932	16.50
21	A"	1449	1441	2.11
22	A"	1446	1438	0.38
23	A"	1362	1355	1.73
24	A"	1295	1288	3.19
25	A"	1093	1087	1.64
26	A"	925	920	0.47
27	A"	911	906	0.54
28	A"	315	313	2.89
29	A"	235	233	0.03
30	A"	211	210	13.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	0.397	0.000
S2	0.055	-1.415	0.000
H3	-1.515	0.340	0.000
H4	1.401	-1.225	0.000
C5	0.055	1.112	1.282
C6	0.055	1.112	-1.282
H7	1.155	1.148	1.333
H8	1.155	1.148	-1.333
H9	-0.315	2.152	1.295
H10	-0.311	0.600	2.183
H11	-0.311	0.600	-2.183
H12	-0.315	2.152	-1.295

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8718	1.1033	2.4336	1.5404	1.5404	2.1905	2.1905	2.1829	2.1952	2.1952	2.1829
S2	1.8718		2.3540	1.3596	2.8336	2.8336	3.0912	3.0912	3.8128	2.9936	2.9936	3.8128
H3	1.1033	2.3540		3.3088	2.1686	2.1686	3.0916	3.0916	2.5299	2.5067	2.5067	2.5299
H4	2.4336	1.3596	3.3088		2.9863	2.9863	2.7325	2.7325	4.0033	3.3210	3.3210	4.0033
C5	1.5404	2.8336	2.1686	2.9863		2.5643	1.1025	2.8373	1.1039	1.0992	3.5222	2.8037
C6	1.5404	2.8336	2.1686	2.9863	2.5643		2.8373	1.1025	2.8037	3.5222	1.0992	1.1039
H7	2.1905	3.0912	3.0916	2.7325	1.1025	2.8373		2.6655	1.7812	1.7817	3.8489	3.1744
H8	2.1905	3.0912	3.0916	2.7325	2.8373	1.1025	2.6655		3.1744	3.8489	1.7817	1.7812
H9	2.1829	3.8128	2.5299	4.0033	1.1039	2.8037	1.7812	3.1744		1.7882	3.8091	2.5904
H10	2.1952	2.9936	2.5067	3.3210	1.0992	3.5222	1.7817	3.8489	1.7882		4.3669	3.8091
H11	2.1952	2.9936	2.5067	3.3210	3.5222	1.0992	3.8489	1.7817	3.8091	4.3669		1.7882
H12	2.1829	3.8128	2.5299	4.0033	2.8037	1.1039	3.1744	1.7812	2.5904	3.8091	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.430	C1	C5	H7	110.870
C1	C5	H9	110.188	C1	C5	H10	111.440
C1	C6	H8	110.870	C1	C6	H11	111.440
C1	C6	H12	110.188	S2	C1	H3	101.451
S2	C1	C5	111.919	S2	C1	C6	111.919
H3	C1	C5	109.112	H3	C1	C6	109.112
C5	C1	C6	112.681	H7	C5	H9	107.662
H7	C5	H10	108.040	H8	C6	H11	108.040
H8	C6	H12	107.662	H9	C5	H10	108.519
H11	C6	H12	108.519

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.074
2	S	-0.286
3	H	0.098
4	H	0.141
5	C	-0.334
6	C	-0.334
7	H	0.104
8	H	0.104
9	H	0.100
10	H	0.117
11	H	0.117
12	H	0.100

	x	y	z	Total
	0.288	1.743	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	6.992	-0.360	0.000
y	-0.360	9.185	0.000
z	0.000	0.000	7.416

<r²>	128.162
(<r²>)^1/2	11.321

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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