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	hartrees
Energy at 0K	-31.308428
Energy at 298.15K	-31.316893
HF Energy	-30.976785
Nuclear repulsion energy	71.989155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3016	35.31
2	A'	3064	2991	90.97
3	A'	3028	2955	2.63
4	A'	2961	2890	41.79
5	A'	2497	2437	29.64
6	A'	1524	1488	4.64
7	A'	1520	1483	15.88
8	A'	1462	1426	6.08
9	A'	1321	1289	16.29
10	A'	1215	1186	4.11
11	A'	1120	1093	23.19
12	A'	897	876	2.13
13	A'	828	808	9.70
14	A'	584	570	6.50
15	A'	395	385	1.21
16	A'	328	320	0.50
17	A'	263	257	0.17
18	A"	3086	3012	24.14
19	A"	3053	2980	0.09
20	A"	2957	2886	25.07
21	A"	1508	1472	3.13
22	A"	1503	1467	1.23
23	A"	1440	1406	9.83
24	A"	1348	1316	2.18
25	A"	1146	1119	1.38
26	A"	972	949	0.22
27	A"	940	918	1.06
28	A"	313	305	4.54
29	A"	227	222	0.04
30	A"	179	175	19.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
S2	-1.000	-1.041	0.000
H3	-0.797	1.373	0.000
H4	0.124	-1.862	0.000
C5	0.854	0.738	1.295
C6	0.854	0.738	-1.295
H7	1.626	-0.051	1.330
H8	1.626	-0.051	-1.330
H9	1.359	1.720	1.315
H10	0.225	0.644	2.194
H11	0.225	0.644	-2.194
H12	1.359	1.720	-1.315

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9295	1.1033	2.4747	1.5567	1.5567	2.2021	2.2021	2.1932	2.2061	2.2061	2.1932
S2	1.9295		2.4221	1.3921	2.8769	2.8769	3.1055	3.1055	3.8623	3.0254	3.0254	3.8623
H3	1.1033	2.4221		3.3634	2.1921	2.1921	3.1090	3.1090	2.5491	2.5281	2.5281	2.5491
H4	2.4747	1.3921	3.3634		2.9948	2.9948	2.7026	2.7026	4.0108	3.3323	3.3323	4.0108
C5	1.5567	2.8769	2.1921	2.9948		2.5907	1.1046	2.8476	1.1051	1.1009	3.5471	2.8343
C6	1.5567	2.8769	2.1921	2.9948	2.5907		2.8476	1.1046	2.8343	3.5471	1.1009	1.1051
H7	2.2021	3.1055	3.1090	2.7026	1.1046	2.8476		2.6590	1.7912	1.7871	3.8553	3.1938
H8	2.2021	3.1055	3.1090	2.7026	2.8476	1.1046	2.6590		3.1938	3.8553	1.7871	1.7912
H9	2.1932	3.8623	2.5491	4.0108	1.1051	2.8343	1.7912	3.1938		1.7941	3.8417	2.6294
H10	2.2061	3.0254	2.5281	3.3323	1.1009	3.5471	1.7871	3.8553	1.7941		4.3887	3.8417
H11	2.2061	3.0254	2.5281	3.3323	3.5471	1.1009	3.8553	1.7871	3.8417	4.3887		1.7941
H12	2.1932	3.8623	2.5491	4.0108	2.8343	1.1051	3.1938	1.7912	2.6294	3.8417	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	94.947	C1	C5	H7	110.523
C1	C5	H9	109.801	C1	C5	H10	111.061
C1	C6	H8	110.523	C1	C6	H11	111.061
C1	C6	H12	109.801	S2	C1	H3	102.568
S2	C1	C5	110.770	S2	C1	C6	110.770
H3	C1	C5	109.819	H3	C1	C6	109.819
C5	C1	C6	112.632	H7	C5	H9	108.309
H7	C5	H10	108.244	H8	C6	H11	108.244
H8	C6	H12	108.309	H9	C5	H10	108.835
H11	C6	H12	108.835

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

using model chemistry: MP2/CEP-121G

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

using model chemistry: MP2/CEP-121G

States and conformations

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