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	hartrees
Energy at 0K	-515.851868
Energy at 298.15K	-515.860698
HF Energy	-515.851868
Nuclear repulsion energy	170.453975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2940	34.40
2	A'	3218	2917	86.22
3	A'	3182	2885	1.87
4	A'	3160	2864	46.08
5	A'	2842	2576	4.46
6	A'	1621	1470	7.33
7	A'	1615	1464	7.85
8	A'	1547	1402	2.92
9	A'	1425	1291	17.50
10	A'	1293	1172	3.08
11	A'	1207	1094	20.79
12	A'	959	869	3.74
13	A'	936	848	6.26
14	A'	665	603	6.94
15	A'	435	394	0.47
16	A'	363	329	0.16
17	A'	282	256	0.08
18	A"	3240	2937	26.61
19	A"	3204	2905	0.16
20	A"	3152	2857	20.02
21	A"	1605	1454	3.32
22	A"	1602	1452	0.00
23	A"	1530	1387	4.31
24	A"	1454	1317	0.49
25	A"	1211	1098	0.78
26	A"	1030	934	0.07
27	A"	1009	915	0.78
28	A"	351	318	2.34
29	A"	254	230	0.03
30	A"	214	194	15.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.384	0.000
S2	0.054	-1.388	0.000
H3	-1.492	0.349	0.000
H4	1.374	-1.251	0.000
C5	0.054	1.094	1.266
C6	0.054	1.094	-1.266
H7	1.137	1.118	1.321
H8	1.137	1.118	-1.321
H9	-0.299	2.119	1.274
H10	-0.314	0.599	2.154
H11	-0.299	2.119	-1.274
H12	-0.314	0.599	-2.154

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8313	1.0833	2.4188	1.5241	1.5241	2.1615	2.1615	2.1558	2.1665	2.1558	2.1665
S2	1.8313		2.3255	1.3267	2.7863	2.7863	3.0324	3.0324	3.7482	2.9536	3.7482	2.9536
H3	1.0833	2.3255		3.2820	2.1327	2.1327	3.0403	3.0403	2.4855	2.4673	2.4855	2.4673
H4	2.4188	1.3267	3.2820		2.9737	2.9737	2.7225	2.7225	3.9726	3.3032	3.9726	3.3032
C5	1.5241	2.7863	2.1327	2.9737		2.5329	1.0838	2.8046	1.0848	1.0806	2.7624	3.4753
C6	1.5241	2.7863	2.1327	2.9737	2.5329		2.8046	1.0838	2.7624	3.4753	1.0848	1.0806
H7	2.1615	3.0324	3.0403	2.7225	1.0838	2.8046		2.6417	1.7513	1.7514	3.1302	3.8008
H8	2.1615	3.0324	3.0403	2.7225	2.8046	1.0838	2.6417		3.1302	3.8008	1.7513	1.7514
H9	2.1558	3.7482	2.4855	3.9726	1.0848	2.7624	1.7513	3.1302		1.7562	2.5481	3.7497
H10	2.1665	2.9536	2.4673	3.3032	1.0806	3.4753	1.7514	3.8008	1.7562		3.7497	4.3074
H11	2.1558	3.7482	2.4855	3.9726	2.7624	1.0848	3.1302	1.7513	2.5481	3.7497		1.7562
H12	2.1665	2.9536	2.4673	3.3032	3.4753	1.0806	3.8008	1.7514	3.7497	4.3074	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.723	C1	C5	H7	110.830
C1	C5	H9	110.311	C1	C5	H10	111.431
C1	C6	H8	110.830	C1	C6	H11	110.311
C1	C6	H12	111.431	S2	C1	H3	102.827
S2	C1	C5	111.954	S2	C1	C6	111.954
H3	C1	C5	108.584	H3	C1	C6	108.584
C5	C1	C6	112.395	H7	C5	H9	107.717
H7	C5	H10	108.030	H8	C6	H11	107.717
H8	C6	H12	108.030	H9	C5	H10	108.398
H11	C6	H12	108.398

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

using model chemistry: HF/Def2TZVPP

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	0.110
2	S	-0.169
3	H	0.027
4	H	0.049
5	C	-0.186
6	C	-0.186
7	H	0.048
8	H	0.048
9	H	0.054
10	H	0.076
11	H	0.054
12	H	0.076

	x	y	z	Total
	0.289	1.769	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	7.262	-0.342	0.000
y	-0.342	9.186	0.000
z	0.000	0.000	7.560

<r²>	124.986
(<r²>)^1/2	11.180

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

using model chemistry: HF/Def2TZVPP

States and conformations

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