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	hartrees
Energy at 0K	-517.252465
Energy at 298.15K	-517.260937
HF Energy	-517.252465
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3028	27.60
2	A'	3056	2996	74.56
3	A'	3007	2948	7.07
4	A'	2986	2928	43.50
5	A'	2619	2568	26.75
6	A'	1506	1477	5.68
7	A'	1499	1470	9.09
8	A'	1417	1389	2.75
9	A'	1290	1265	15.91
10	A'	1180	1157	2.94
11	A'	1104	1082	26.76
12	A'	880	863	3.88
13	A'	861	844	7.50
14	A'	587	576	7.84
15	A'	409	401	0.42
16	A'	334	328	0.33
17	A'	268	263	0.07
18	A"	3086	3025	20.76
19	A"	3047	2988	0.26
20	A"	2980	2922	21.98
21	A"	1488	1459	3.15
22	A"	1485	1456	0.07
23	A"	1398	1370	3.90
24	A"	1324	1298	2.15
25	A"	1121	1099	1.72
26	A"	944	926	0.22
27	A"	930	911	1.38
28	A"	323	317	3.34
29	A"	242	238	0.16
30	A"	199	195	18.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	0.393	0.000
S2	0.056	-1.405	0.000
H3	-1.518	0.346	0.000
H4	1.394	-1.191	0.000
C5	0.056	1.102	1.273
C6	0.056	1.102	-1.273
H7	1.155	1.130	1.315
H8	1.155	1.130	-1.315
H9	-0.308	2.143	1.286
H10	-0.308	0.592	2.174
H11	-0.308	2.143	-1.286
H12	-0.308	0.592	-2.174

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8593	1.1013	2.4070	1.5326	1.5326	2.1789	2.1789	2.1741	2.1860	2.1741	2.1860
S2	1.8593		2.3544	1.3554	2.8120	2.8120	3.0600	3.0600	3.7907	2.9742	3.7907	2.9742
H3	1.1013	2.3544		3.2932	2.1612	2.1612	3.0809	3.0809	2.5194	2.5003	2.5194	2.5003
H4	2.4070	1.3554	3.2932		2.9449	2.9449	2.6782	2.6782	3.9575	3.2869	3.9575	3.2869
C5	1.5326	2.8120	2.1612	2.9449		2.5467	1.1008	2.8123	1.1019	1.0975	2.7865	3.5040
C6	1.5326	2.8120	2.1612	2.9449	2.5467		2.8123	1.1008	2.7865	3.5040	1.1019	1.0975
H7	2.1789	3.0600	3.0809	2.6782	1.1008	2.8123		2.6297	1.7794	1.7806	3.1512	3.8217
H8	2.1789	3.0600	3.0809	2.6782	2.8123	1.1008	2.6297		3.1512	3.8217	1.7794	1.7806
H9	2.1741	3.7907	2.5194	3.9575	1.1019	2.7865	1.7794	3.1512		1.7871	2.5720	3.7917
H10	2.1860	2.9742	2.5003	3.2869	1.0975	3.5040	1.7806	3.8217	1.7871		3.7917	4.3483
H11	2.1741	3.7907	2.5194	3.9575	2.7865	1.1019	3.1512	1.7794	2.5720	3.7917		1.7871
H12	2.1860	2.9742	2.5003	3.2869	3.5040	1.0975	3.8217	1.7806	3.7917	4.3483	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.029	C1	C5	H7	110.570
C1	C5	H9	110.348	C1	C5	H10	111.467
C1	C6	H8	110.570	C1	C6	H11	110.348
C1	C6	H12	111.467	S2	C1	H3	102.474
S2	C1	C5	111.921	S2	C1	C6	111.921
H3	C1	C5	108.819	H3	C1	C6	108.819
C5	C1	C6	112.346	H7	C5	H9	107.682
H7	C5	H10	108.086	H8	C6	H11	107.682
H8	C6	H12	108.086	H9	C5	H10	108.570
H11	C6	H12	108.570

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.243
2	S	-0.093
3	H	0.178
4	H	0.092
5	C	-0.439
6	C	-0.439
7	H	0.150
8	H	0.150
9	H	0.152
10	H	0.170
11	H	0.152
12	H	0.170

	x	y	z	Total
	0.383	1.812	0.000	1.852
CHELPG
AIM
ESP

	x	y	z
x	6.690	-0.368	0.000
y	-0.368	8.643	0.000
z	0.000	0.000	6.721

<r²>	126.570
(<r²>)^1/2	11.250

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

using model chemistry: B97D3/6-31G*

States and conformations

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