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	hartrees
Energy at 0K	-514.612233
Energy at 298.15K	-514.620672
Nuclear repulsion energy	165.432647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3045	21.65
2	A'	3036	3019	34.79
3	A'	3009	2993	10.35
4	A'	2967	2951	34.27
5	A'	2376	2363	40.55
6	A'	1534	1525	5.24
7	A'	1526	1518	14.51
8	A'	1430	1422	5.24
9	A'	1267	1260	19.28
10	A'	1182	1175	9.69
11	A'	1099	1093	26.01
12	A'	855	850	7.13
13	A'	820	816	8.04
14	A'	545	542	12.44
15	A'	394	391	0.33
16	A'	321	319	0.62
17	A'	261	259	0.10
18	A"	3057	3041	15.87
19	A"	3016	3000	0.57
20	A"	2961	2945	11.59
21	A"	1517	1509	2.92
22	A"	1512	1504	1.47
23	A"	1416	1408	8.16
24	A"	1333	1326	2.35
25	A"	1105	1099	4.32
26	A"	959	954	2.24
27	A"	937	932	0.18
28	A"	306	304	2.69
29	A"	244	243	0.46
30	A"	221	220	23.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
S2	-0.985	-1.059	0.000
H3	-0.817	1.360	0.000
H4	0.150	-1.862	0.000
C5	0.841	0.750	1.289
C6	0.841	0.750	-1.289
H7	1.628	-0.023	1.313
H8	1.628	-0.023	-1.313
H9	1.331	1.741	1.319
H10	0.210	0.638	2.183
H11	0.210	0.638	-2.183
H12	1.331	1.741	-1.319

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9497	1.1007	2.4892	1.5441	1.5441	2.1888	2.1888	2.1820	2.1929	2.1929	2.1820
S2	1.9497		2.4255	1.3902	2.8760	2.8760	3.1026	3.1026	3.8660	3.0123	3.0123	3.8660
H3	1.1007	2.4255		3.3640	2.1871	2.1871	3.1010	3.1010	2.5496	2.5182	2.5182	2.5496
H4	2.4892	1.3902	3.3640		2.9933	2.9933	2.6996	2.6996	4.0139	3.3190	3.3190	4.0139
C5	1.5441	2.8760	2.1871	2.9933		2.5773	1.1033	2.8257	1.1054	1.1002	3.5301	2.8322
C6	1.5441	2.8760	2.1871	2.9933	2.5773		2.8257	1.1033	2.8322	3.5301	1.1002	1.1054
H7	2.1888	3.1026	3.1010	2.6996	1.1033	2.8257		2.6257	1.7885	1.7900	3.8297	3.1821
H8	2.1888	3.1026	3.1010	2.6996	2.8257	1.1033	2.6257		3.1821	3.8297	1.7900	1.7885
H9	2.1820	3.8660	2.5496	4.0139	1.1054	2.8322	1.7885	3.1821		1.7941	3.8387	2.6382
H10	2.1929	3.0123	2.5182	3.3190	1.1002	3.5301	1.7900	3.8297	1.7941		4.3655	3.8387
H11	2.1929	3.0123	2.5182	3.3190	3.5301	1.1002	3.8297	1.7900	3.8387	4.3655		1.7941
H12	2.1820	3.8660	2.5496	4.0139	2.8322	1.1054	3.1821	1.7885	2.6382	3.8387	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	94.890	C1	C5	H7	110.427
C1	C5	H9	109.769	C1	C5	H10	110.932
C1	C6	H8	110.427	C1	C6	H11	110.932
C1	C6	H12	109.769	S2	C1	H3	101.697
S2	C1	C5	110.265	S2	C1	C6	110.265
H3	C1	C5	110.447	H3	C1	C6	110.447
C5	C1	C6	113.135	H7	C5	H9	108.141
H7	C5	H10	108.647	H8	C6	H11	108.647
H8	C6	H12	108.141	H9	C5	H10	108.861
H11	C6	H12	108.861

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.413
2	S	-0.006
3	H	0.222
4	H	0.064
5	C	-0.496
6	C	-0.496
7	H	0.180
8	H	0.180
9	H	0.183
10	H	0.200
11	H	0.200
12	H	0.183

	x	y	z	Total
	1.867	1.152	0.000	2.193
CHELPG
AIM
ESP

<r²>	131.040
(<r²>)^1/2	11.447

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

using model chemistry: BLYP/3-21G

States and conformations

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