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	hartrees
Energy at 0K	-514.726641
Energy at 298.15K	-514.735215
Nuclear repulsion energy	167.020184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3031	18.45
2	A'	3119	3009	28.20
3	A'	3092	2984	12.12
4	A'	3046	2939	28.17
5	A'	2458	2372	34.97
6	A'	1569	1514	7.04
7	A'	1563	1508	16.45
8	A'	1471	1419	6.99
9	A'	1308	1262	18.20
10	A'	1219	1176	8.32
11	A'	1134	1094	27.97
12	A'	890	858	6.37
13	A'	850	820	10.39
14	A'	578	558	12.16
15	A'	407	393	0.52
16	A'	335	323	0.51
17	A'	271	261	0.13
18	A"	3137	3027	13.51
19	A"	3098	2989	0.19
20	A"	3041	2934	10.63
21	A"	1552	1498	4.11
22	A"	1548	1494	1.05
23	A"	1456	1405	11.96
24	A"	1370	1322	1.37
25	A"	1143	1102	4.04
26	A"	987	953	1.96
27	A"	970	936	0.83
28	A"	319	308	2.48
29	A"	252	243	0.12
30	A"	214	207	26.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
S2	-0.984	-1.038	0.000
H3	-0.801	1.358	0.000
H4	0.129	-1.849	0.000
C5	0.840	0.734	1.277
C6	0.840	0.734	-1.277
H7	1.614	-0.042	1.300
H8	1.614	-0.042	-1.300
H9	1.337	1.713	1.305
H10	0.215	0.630	2.168
H11	0.215	0.630	-2.168
H12	1.337	1.713	-1.305

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9220	1.0933	2.4658	1.5331	1.5331	2.1732	2.1732	2.1676	2.1784	2.1784	2.1676
S2	1.9220		2.4022	1.3772	2.8454	2.8454	3.0706	3.0706	3.8279	2.9861	2.9861	3.8279
H3	1.0933	2.4022		3.3388	2.1705	2.1705	3.0787	3.0787	2.5295	2.5022	2.5022	2.5295
H4	2.4658	1.3772	3.3388		2.9681	2.9681	2.6758	2.6758	3.9810	3.2940	3.2940	3.9810
C5	1.5331	2.8454	2.1705	2.9681		2.5536	1.0963	2.7999	1.0977	1.0931	3.5022	2.8052
C6	1.5331	2.8454	2.1705	2.9681	2.5536		2.7999	1.0963	2.8052	3.5022	1.0931	1.0977
H7	2.1732	3.0706	3.0787	2.6758	1.0963	2.7999		2.5993	1.7764	1.7778	3.7986	3.1526
H8	2.1732	3.0706	3.0787	2.6758	2.7999	1.0963	2.5993		3.1526	3.7986	1.7778	1.7764
H9	2.1676	3.8279	2.5295	3.9810	1.0977	2.8052	1.7764	3.1526		1.7819	3.8065	2.6098
H10	2.1784	2.9861	2.5022	3.2940	1.0931	3.5022	1.7778	3.7986	1.7819		4.3353	3.8065
H11	2.1784	2.9861	2.5022	3.2940	3.5022	1.0931	3.7986	1.7778	3.8065	4.3353		1.7819
H12	2.1676	3.8279	2.5295	3.9810	2.8052	1.0977	3.1526	1.7764	2.6098	3.8065	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.307	C1	C5	H7	110.379
C1	C5	H9	109.851	C1	C5	H10	110.980
C1	C6	H8	110.379	C1	C6	H11	110.980
C1	C6	H12	109.851	S2	C1	H3	102.109
S2	C1	C5	110.379	S2	C1	C6	110.379
H3	C1	C5	110.344	H3	C1	C6	110.344
C5	C1	C6	112.780	H7	C5	H9	108.128
H7	C5	H10	108.583	H8	C6	H11	108.583
H8	C6	H12	108.128	H9	C5	H10	108.853
H11	C6	H12	108.853

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

using model chemistry: B3LYP/3-21G

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	-0.464	0.122
2	S	0.010	-0.392
3	H	0.241	0.173
4	H	0.067	0.217
5	C	-0.527	-0.521
6	C	-0.527	-0.521
7	H	0.191	0.165
8	H	0.191	0.165
9	H	0.196	0.154
10	H	0.213	0.142
11	H	0.213	0.142
12	H	0.196	0.154

	x	y	z	Total
	1.917	1.136	0.000	2.228
CHELPG
AIM
ESP	1.945	1.159	0.000	2.264

	x	y	z
x	6.878	0.910	0.000
y	0.910	7.711	0.000
z	0.000	0.000	5.743

<r²>	128.901
(<r²>)^1/2	11.353

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

using model chemistry: B3LYP/3-21G

States and conformations

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