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	hartrees
Energy at 0K	-517.346601
Energy at 298.15K	-517.355122
Nuclear repulsion energy	168.748620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3018	22.68
2	A'	3099	2988	65.18
3	A'	3057	2947	4.15
4	A'	3034	2925	40.16
5	A'	2661	2566	11.23
6	A'	1510	1456	7.75
7	A'	1503	1449	13.01
8	A'	1426	1375	4.17
9	A'	1302	1256	16.27
10	A'	1190	1147	3.61
11	A'	1114	1074	25.64
12	A'	893	861	3.27
13	A'	865	834	9.28
14	A'	605	584	7.45
15	A'	408	393	0.60
16	A'	338	326	0.27
17	A'	268	258	0.07
18	A"	3128	3016	16.09
19	A"	3090	2980	0.03
20	A"	3028	2920	20.68
21	A"	1492	1439	3.31
22	A"	1489	1435	1.29
23	A"	1407	1357	8.41
24	A"	1334	1286	1.27
25	A"	1132	1092	1.16
26	A"	956	921	0.26
27	A"	936	903	1.24
28	A"	325	314	2.71
29	A"	242	233	0.34
30	A"	193	186	18.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.568	0.000
S2	-0.979	-1.009	0.000
H3	-0.792	1.327	0.000
H4	0.081	-1.847	0.000
C5	0.836	0.723	1.273
C6	0.836	0.723	-1.273
H7	1.619	-0.044	1.323
H8	1.619	-0.044	-1.323
H9	1.329	1.703	1.286
H10	0.218	0.634	2.170
H11	0.218	0.634	-2.170
H12	1.329	1.703	-1.286

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8561	1.0964	2.4162	1.5310	1.5310	2.1782	2.1782	2.1698	2.1820	2.1820	2.1698
S2	1.8561		2.3431	1.3511	2.8131	2.8131	3.0705	3.0705	3.7860	2.9734	2.9734	3.7860
H3	1.0964	2.3431		3.2912	2.1532	2.1532	3.0722	3.0722	2.5088	2.4917	2.4917	2.5088
H4	2.4162	1.3511	3.2912		2.9651	2.9651	2.7136	2.7136	3.9761	3.2988	3.2988	3.9761
C5	1.5310	2.8131	2.1532	2.9651		2.5461	1.0963	2.8175	1.0971	1.0930	3.4993	2.7843
C6	1.5310	2.8131	2.1532	2.9651	2.5461		2.8175	1.0963	2.7843	3.4993	1.0930	1.0971
H7	2.1782	3.0705	3.0722	2.7136	1.0963	2.8175		2.6458	1.7708	1.7717	3.8238	3.1529
H8	2.1782	3.0705	3.0722	2.7136	2.8175	1.0963	2.6458		3.1529	3.8238	1.7717	1.7708
H9	2.1698	3.7860	2.5088	3.9761	1.0971	2.7843	1.7708	3.1529		1.7771	3.7843	2.5720
H10	2.1820	2.9734	2.4917	3.2988	1.0930	3.4993	1.7717	3.8238	1.7771		4.3401	3.7843
H11	2.1820	2.9734	2.4917	3.2988	3.4993	1.0930	3.8238	1.7717	3.7843	4.3401		1.7771
H12	2.1698	3.7860	2.5088	3.9761	2.7843	1.0971	3.1529	1.7708	2.5720	3.7843	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.495	C1	C5	H7	110.921
C1	C5	H9	110.204	C1	C5	H10	111.421
C1	C6	H8	110.921	C1	C6	H11	111.421
C1	C6	H12	110.204	S2	C1	H3	101.947
S2	C1	C5	111.948	S2	C1	C6	111.948
H3	C1	C5	108.948	H3	C1	C6	108.948
C5	C1	C6	112.506	H7	C5	H9	107.665
H7	C5	H10	108.043	H8	C6	H11	108.043
H8	C6	H12	107.665	H9	C5	H10	108.464
H11	C6	H12	108.464

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

using model chemistry: B3LYP/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	ESP
1	C	0.060	0.198
2	S	-0.063	-0.373
3	H	0.170	0.150
4	H	0.050	0.197
5	C	-0.569	-0.466
6	C	-0.569	-0.466
7	H	0.150	0.142
8	H	0.150	0.142
9	H	0.146	0.129
10	H	0.165	0.109
11	H	0.165	0.109
12	H	0.146	0.129

	x	y	z	Total
	1.543	1.015	0.000	1.847
CHELPG
AIM
ESP	1.599	1.038	0.000	1.906

	x	y	z
x	8.313	1.103	0.000
y	1.103	8.847	0.000
z	0.000	0.000	8.287

<r²>	127.190
(<r²>)^1/2	11.278

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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