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	hartrees
Energy at 0K	-516.022793
Energy at 298.15K	-516.031377
Nuclear repulsion energy	166.366694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3026	22.49
2	A'	3136	3001	61.42
3	A'	3104	2969	1.35
4	A'	3053	2922	29.70
5	A'	2502	2394	43.17
6	A'	1574	1506	8.45
7	A'	1568	1501	11.22
8	A'	1496	1431	4.92
9	A'	1354	1296	15.82
10	A'	1246	1192	4.58
11	A'	1153	1103	24.05
12	A'	918	878	2.27
13	A'	842	806	13.04
14	A'	590	564	8.09
15	A'	415	397	0.95
16	A'	342	328	0.43
17	A'	268	257	0.16
18	A"	3160	3024	16.21
19	A"	3127	2992	0.01
20	A"	3051	2919	15.28
21	A"	1559	1492	2.23
22	A"	1558	1490	2.29
23	A"	1478	1414	8.25
24	A"	1396	1336	1.13
25	A"	1175	1124	2.01
26	A"	1003	960	0.10
27	A"	981	939	1.68
28	A"	323	309	3.58
29	A"	247	236	0.08
30	A"	200	191	24.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	0.000
S2	-0.982	-1.051	0.000
H3	-0.810	1.344	0.000
H4	0.131	-1.868	0.000
C5	0.838	0.749	1.282
C6	0.838	0.749	-1.282
H7	1.625	-0.019	1.322
H8	1.625	-0.019	-1.322
H9	1.325	1.736	1.298
H10	0.213	0.650	2.177
H11	0.213	0.650	-2.177
H12	1.325	1.736	-1.298

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9226	1.0986	2.4742	1.5385	1.5385	2.1849	2.1849	2.1740	2.1884	2.1884	2.1740
S2	1.9226		2.4013	1.3805	2.8626	2.8626	3.0995	3.0995	3.8435	3.0102	3.0102	3.8435
H3	1.0986	2.4013		3.3477	2.1712	2.1712	3.0880	3.0880	2.5290	2.5043	2.5043	2.5290
H4	2.4742	1.3805	3.3477		2.9991	2.9991	2.7204	2.7204	4.0132	3.3300	3.3300	4.0132
C5	1.5385	2.8626	2.1712	2.9991		2.5632	1.1002	2.8261	1.1007	1.0968	3.5165	2.8048
C6	1.5385	2.8626	2.1712	2.9991	2.5632		2.8261	1.1002	2.8048	3.5165	1.0968	1.1007
H7	2.1849	3.0995	3.0880	2.7204	1.1002	2.8261		2.6437	1.7812	1.7810	3.8321	3.1681
H8	2.1849	3.0995	3.0880	2.7204	2.8261	1.1002	2.6437		3.1681	3.8321	1.7810	1.7812
H9	2.1740	3.8435	2.5290	4.0132	1.1007	2.8048	1.7812	3.1681		1.7856	3.8074	2.5966
H10	2.1884	3.0102	2.5043	3.3300	1.0968	3.5165	1.7810	3.8321	1.7856		4.3549	3.8074
H11	2.1884	3.0102	2.5043	3.3300	3.5165	1.0968	3.8321	1.7810	3.8074	4.3549		1.7856
H12	2.1740	3.8435	2.5290	4.0132	2.8048	1.1007	3.1681	1.7812	2.5966	3.8074	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.615	C1	C5	H7	110.699
C1	C5	H9	109.813	C1	C5	H10	111.178
C1	C6	H8	110.699	C1	C6	H11	111.178
C1	C6	H12	109.813	S2	C1	H3	101.791
S2	C1	C5	111.119	S2	C1	C6	111.119
H3	C1	C5	109.714	H3	C1	C6	109.714
C5	C1	C6	112.823	H7	C5	H9	108.053
H7	C5	H10	108.316	H8	C6	H11	108.316
H8	C6	H12	108.053	H9	C5	H10	108.698
H11	C6	H12	108.698

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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