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	hartrees
Energy at 0K	-516.391960
Energy at 298.15K	-516.400700
HF Energy	-515.787679
Nuclear repulsion energy	170.561000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3034	19.28
2	A'	3204	3009	54.76
3	A'	3142	2951	5.85
4	A'	3113	2923	28.44
5	A'	2807	2637	8.26
6	A'	1546	1452	10.01
7	A'	1544	1450	9.93
8	A'	1466	1377	5.04
9	A'	1352	1270	12.43
10	A'	1228	1153	2.23
11	A'	1152	1082	22.26
12	A'	941	883	1.00
13	A'	906	851	10.66
14	A'	658	618	4.03
15	A'	419	394	0.93
16	A'	351	330	0.34
17	A'	282	265	0.06
18	A"	3229	3032	11.57
19	A"	3198	3004	0.20
20	A"	3109	2920	18.64
21	A"	1532	1439	4.04
22	A"	1528	1435	0.16
23	A"	1447	1359	9.08
24	A"	1364	1281	0.50
25	A"	1174	1103	0.39
26	A"	988	928	0.06
27	A"	957	899	1.05
28	A"	345	324	4.67
29	A"	251	236	0.16
30	A"	230	216	16.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
S2	-0.988	-0.974	0.000
H3	-0.761	1.343	0.000
H4	0.061	-1.799	0.000
C5	0.844	0.693	1.260
C6	0.844	0.693	-1.260
H7	1.599	-0.093	1.298
H8	1.599	-0.093	-1.298
H9	1.359	1.655	1.266
H10	0.232	0.620	2.156
H11	0.232	0.620	-2.156
H12	1.359	1.655	-1.266

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8251	1.0919	2.3602	1.5222	1.5222	2.1604	2.1604	2.1557	2.1688	2.1688	2.1557
S2	1.8251		2.3286	1.3340	2.7790	2.7790	3.0251	3.0251	3.7445	2.9451	2.9451	3.7445
H3	1.0919	2.3286		3.2480	2.1414	2.1414	3.0522	3.0522	2.4890	2.4811	2.4811	2.4890
H4	2.3602	1.3340	3.2480		2.9005	2.9005	2.6385	2.6385	3.9008	3.2443	3.2443	3.9008
C5	1.5222	2.7790	2.1414	2.9005		2.5200	1.0906	2.7807	1.0906	1.0873	3.4708	2.7514
C6	1.5222	2.7790	2.1414	2.9005	2.5200		2.7807	1.0906	2.7514	3.4708	1.0873	1.0906
H7	2.1604	3.0251	3.0522	2.6385	1.0906	2.7807		2.5965	1.7640	1.7638	3.7822	3.1123
H8	2.1604	3.0251	3.0522	2.6385	2.7807	1.0906	2.5965		3.1123	3.7822	1.7638	1.7640
H9	2.1557	3.7445	2.4890	3.9008	1.0906	2.7514	1.7640	3.1123		1.7701	3.7483	2.5322
H10	2.1688	2.9451	2.4811	3.2443	1.0873	3.4708	1.7638	3.7822	1.7701		4.3111	3.7483
H11	2.1688	2.9451	2.4811	3.2443	3.4708	1.0873	3.7822	1.7638	3.7483	4.3111		1.7701
H12	2.1557	3.7445	2.4890	3.9008	2.7514	1.0906	3.1123	1.7640	2.5322	3.7483	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.421	C1	C5	H7	110.467
C1	C5	H9	110.093	C1	C5	H10	111.334
C1	C6	H8	110.467	C1	C6	H11	111.334
C1	C6	H12	110.093	S2	C1	H3	103.039
S2	C1	C5	111.930	S2	C1	C6	111.930
H3	C1	C5	108.888	H3	C1	C6	108.888
C5	C1	C6	111.733	H7	C5	H9	107.949
H7	C5	H10	108.169	H8	C6	H11	108.169
H8	C6	H12	107.949	H9	C5	H10	108.735
H11	C6	H12	108.735

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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