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	hartrees
Energy at 0K	-513.556756
Energy at 298.15K	-513.565386
HF Energy	-513.168530
Nuclear repulsion energy	166.220013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3017	19.98
2	A'	3096	3001	28.53
3	A'	3072	2977	13.39
4	A'	3022	2929	24.00
5	A'	2358	2286	36.99
6	A'	1579	1530	8.84
7	A'	1575	1527	10.55
8	A'	1487	1441	5.76
9	A'	1331	1290	14.97
10	A'	1232	1194	5.17
11	A'	1143	1108	22.07
12	A'	887	860	4.65
13	A'	854	828	9.97
14	A'	580	562	7.81
15	A'	410	398	0.71
16	A'	338	328	0.32
17	A'	273	264	0.15
18	A"	3108	3012	14.28
19	A"	3076	2981	0.04
20	A"	3018	2925	10.70
21	A"	1565	1517	4.00
22	A"	1563	1514	0.03
23	A"	1472	1426	8.80
24	A"	1386	1343	0.45
25	A"	1141	1106	2.53
26	A"	996	965	1.56
27	A"	973	943	0.59
28	A"	322	312	2.97
29	A"	257	249	0.00
30	A"	233	225	23.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
S2	-0.996	-1.036	0.000
H3	-0.794	1.370	0.000
H4	0.119	-1.857	0.000
C5	0.851	0.734	1.283
C6	0.851	0.734	-1.283
H7	1.616	-0.057	1.307
H8	1.616	-0.057	-1.307
H9	1.361	1.710	1.301
H10	0.223	0.641	2.178
H11	0.223	0.641	-2.178
H12	1.361	1.710	-1.301

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9262	1.0970	2.4728	1.5445	1.5445	2.1832	2.1832	2.1791	2.1899	2.1899	2.1791
S2	1.9262		2.4145	1.3847	2.8619	2.8619	3.0799	3.0799	3.8454	3.0073	3.0073	3.8454
H3	1.0970	2.4145		3.3538	2.1808	2.1808	3.0901	3.0901	2.5398	2.5118	2.5118	2.5398
H4	2.4728	1.3847	3.3538		2.9827	2.9827	2.6810	2.6810	3.9949	3.3164	3.3164	3.9949
C5	1.5445	2.8619	2.1808	2.9827		2.5663	1.1004	2.8139	1.1012	1.0974	3.5192	2.8091
C6	1.5445	2.8619	2.1808	2.9827	2.5663		2.8139	1.1004	2.8091	3.5192	1.0974	1.1012
H7	2.1832	3.0799	3.0901	2.6810	1.1004	2.8139		2.6136	1.7852	1.7852	3.8175	3.1605
H8	2.1832	3.0799	3.0901	2.6810	2.8139	1.1004	2.6136		3.1605	3.8175	1.7852	1.7852
H9	2.1791	3.8454	2.5398	3.9949	1.1012	2.8091	1.7852	3.1605		1.7905	3.8136	2.6024
H10	2.1899	3.0073	2.5118	3.3164	1.0974	3.5192	1.7852	3.8175	1.7905		4.3566	3.8136
H11	2.1899	3.0073	2.5118	3.3164	3.5192	1.0974	3.8175	1.7852	3.8136	4.3566		1.7905
H12	2.1791	3.8454	2.5398	3.9949	2.8091	1.1012	3.1605	1.7852	2.6024	3.8136	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.240	C1	C5	H7	110.136
C1	C5	H9	109.773	C1	C5	H10	110.836
C1	C6	H8	110.136	C1	C6	H11	110.836
C1	C6	H12	109.773	S2	C1	H3	102.525
S2	C1	C5	110.614	S2	C1	C6	110.614
H3	C1	C5	110.148	H3	C1	C6	110.148
C5	C1	C6	112.363	H7	C5	H9	108.363
H7	C5	H10	108.631	H8	C6	H11	108.631
H8	C6	H12	108.363	H9	C5	H10	109.050
H11	C6	H12	109.050

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: QCISD/3-21G

States and conformations

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