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	hartrees
Energy at 0K	-517.328821
Energy at 298.15K	-517.337349
Nuclear repulsion energy	168.745332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3007	22.68
2	A'	3107	2977	64.54
3	A'	3063	2935	4.67
4	A'	3044	2916	36.16
5	A'	2662	2550	22.57
6	A'	1534	1469	6.07
7	A'	1528	1464	9.09
8	A'	1448	1388	2.83
9	A'	1319	1263	16.47
10	A'	1204	1153	2.93
11	A'	1126	1078	26.73
12	A'	899	862	3.03
13	A'	871	834	8.77
14	A'	606	581	7.49
15	A'	408	391	0.50
16	A'	339	324	0.31
17	A'	268	256	0.10
18	A"	3137	3005	17.26
19	A"	3098	2968	0.14
20	A"	3038	2911	16.23
21	A"	1517	1453	3.20
22	A"	1514	1451	0.17
23	A"	1430	1370	4.41
24	A"	1354	1297	1.72
25	A"	1143	1095	1.41
26	A"	965	924	0.09
27	A"	947	907	1.45
28	A"	326	312	3.18
29	A"	245	234	0.01
30	A"	199	191	18.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	0.393	0.000
S2	0.055	-1.404	0.000
H3	-1.508	0.345	0.000
H4	1.393	-1.211	0.000
C5	0.055	1.103	1.273
C6	0.055	1.103	-1.273
H7	1.150	1.135	1.323
H8	1.150	1.135	-1.323
H9	-0.309	2.139	1.284
H10	-0.312	0.597	2.170
H11	-0.309	2.139	-1.284
H12	-0.312	0.597	-2.170

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8569	1.0968	2.4154	1.5307	1.5307	2.1780	2.1780	2.1704	2.1819	2.1704	2.1819
S2	1.8569		2.3464	1.3523	2.8122	2.8122	3.0655	3.0655	3.7867	2.9749	3.7867	2.9749
H3	1.0968	2.3464		3.2929	2.1535	2.1535	3.0727	3.0727	2.5114	2.4906	2.5114	2.4906
H4	2.4154	1.3523	3.2929		2.9612	2.9612	2.7044	2.7044	3.9714	3.2997	3.9714	3.2997
C5	1.5307	2.8122	2.1535	2.9612		2.5453	1.0969	2.8178	1.0979	1.0936	2.7827	3.4989
C6	1.5307	2.8122	2.1535	2.9612	2.5453		2.8178	1.0969	2.7827	3.4989	1.0979	1.0936
H7	2.1780	3.0655	3.0727	2.7044	1.0969	2.8178		2.6468	1.7716	1.7729	3.1524	3.8249
H8	2.1780	3.0655	3.0727	2.7044	2.8178	1.0969	2.6468		3.1524	3.8249	1.7716	1.7729
H9	2.1704	3.7867	2.5114	3.9714	1.0979	2.7827	1.7716	3.1524		1.7782	2.5687	3.7828
H10	2.1819	2.9749	2.4906	3.2997	1.0936	3.4989	1.7729	3.8249	1.7782		3.7828	4.3399
H11	2.1704	3.7867	2.5114	3.9714	2.7827	1.0979	3.1524	1.7716	2.5687	3.7828		1.7782
H12	2.1819	2.9749	2.4906	3.2997	3.4989	1.0936	3.8249	1.7729	3.7828	4.3399	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.372	C1	C5	H7	110.893
C1	C5	H9	110.233	C1	C5	H10	111.402
C1	C6	H8	110.893	C1	C6	H11	110.233
C1	C6	H12	111.402	S2	C1	H3	102.105
S2	C1	C5	111.864	S2	C1	C6	111.864
H3	C1	C5	108.973	H3	C1	C6	108.973
C5	C1	C6	112.489	H7	C5	H9	107.645
H7	C5	H10	108.075	H8	C6	H11	107.645
H8	C6	H12	108.075	H9	C5	H10	108.472
H11	C6	H12	108.472

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

using model chemistry: B3LYPultrafine/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	-0.234
2	S	-0.090
3	H	0.172
4	H	0.088
5	C	-0.428
6	C	-0.428
7	H	0.146
8	H	0.146
9	H	0.147
10	H	0.166
11	H	0.147
12	H	0.166

	x	y	z	Total
	0.389	1.802	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	6.605	-0.380	0.000
y	-0.380	8.450	0.000
z	0.000	0.000	6.558

<r²>	126.659
(<r²>)^1/2	11.254

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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