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	hartrees
Energy at 0K	-517.341656
Energy at 298.15K	-517.350175
Nuclear repulsion energy	168.811263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3016	21.73
2	A'	3108	2986	61.72
3	A'	3062	2942	4.65
4	A'	3041	2921	33.83
5	A'	2661	2557	15.86
6	A'	1519	1459	4.77
7	A'	1511	1452	9.29
8	A'	1433	1377	2.72
9	A'	1306	1255	16.53
10	A'	1196	1149	3.16
11	A'	1118	1074	26.00
12	A'	896	861	2.90
13	A'	866	832	8.88
14	A'	605	582	7.15
15	A'	405	389	0.48
16	A'	338	324	0.33
17	A'	267	257	0.10
18	A"	3137	3014	16.10
19	A"	3099	2978	0.07
20	A"	3035	2916	16.20
21	A"	1501	1443	2.54
22	A"	1497	1439	0.69
23	A"	1415	1360	4.20
24	A"	1341	1288	1.74
25	A"	1138	1093	1.49
26	A"	959	921	0.05
27	A"	938	901	1.47
28	A"	326	313	3.16
29	A"	243	234	0.18
30	A"	193	186	18.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
S2	-0.978	-1.009	0.000
H3	-0.793	1.326	0.000
H4	0.083	-1.846	0.000
C5	0.835	0.723	1.272
C6	0.835	0.723	-1.272
H7	1.616	-0.045	1.323
H8	1.616	-0.045	-1.323
H9	1.330	1.701	1.286
H10	0.217	0.636	2.169
H11	0.217	0.636	-2.169
H12	1.330	1.701	-1.286

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8567	1.0962	2.4170	1.5299	1.5299	2.1765	2.1765	2.1689	2.1806	2.1806	2.1689
S2	1.8567		2.3428	1.3511	2.8117	2.8117	3.0669	3.0669	3.7850	2.9727	2.9727	3.7850
H3	1.0962	2.3428		3.2912	2.1527	2.1527	3.0709	3.0709	2.5102	2.4899	2.4899	2.5102
H4	2.4170	1.3511	3.2912		2.9641	2.9641	2.7102	2.7102	3.9742	3.2989	3.2989	3.9742
C5	1.5299	2.8117	2.1527	2.9641		2.5449	1.0957	2.8165	1.0966	1.0924	3.4974	2.7831
C6	1.5299	2.8117	2.1527	2.9641	2.5449		2.8165	1.0957	2.7831	3.4974	1.0924	1.0966
H7	2.1765	3.0669	3.0709	2.7102	1.0957	2.8165		2.6453	1.7694	1.7708	3.8223	3.1516
H8	2.1765	3.0669	3.0709	2.7102	2.8165	1.0957	2.6453		3.1516	3.8223	1.7708	1.7694
H9	2.1689	3.7850	2.5102	3.9742	1.0966	2.7831	1.7694	3.1516		1.7761	3.7825	2.5712
H10	2.1806	2.9727	2.4899	3.2989	1.0924	3.4974	1.7708	3.8223	1.7761		4.3375	3.7825
H11	2.1806	2.9727	2.4899	3.2989	3.4974	1.0924	3.8223	1.7708	3.7825	4.3375		1.7761
H12	2.1689	3.7850	2.5102	3.9742	2.7831	1.0966	3.1516	1.7694	2.5712	3.7825	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.514	C1	C5	H7	110.899
C1	C5	H9	110.244	C1	C5	H10	111.429
C1	C6	H8	110.899	C1	C6	H11	111.429
C1	C6	H12	110.244	S2	C1	H3	101.905
S2	C1	C5	111.890	S2	C1	C6	111.890
H3	C1	C5	109.002	H3	C1	C6	109.002
C5	C1	C6	112.555	H7	C5	H9	107.626
H7	C5	H10	108.052	H8	C6	H11	108.052
H8	C6	H12	107.626	H9	C5	H10	108.466
H11	C6	H12	108.466

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

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

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	-0.213
2	S	-0.055
3	H	0.136
4	H	0.054
5	C	-0.297
6	C	-0.297
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.123
11	H	0.123
12	H	0.106

	x	y	z	Total
	1.565	0.956	0.000	1.834
CHELPG
AIM
ESP

	x	y	z
x	7.267	0.947	0.000
y	0.947	7.945	0.000
z	0.000	0.000	6.667

<r²>	126.575
(<r²>)^1/2	11.251

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

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

States and conformations

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