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	hartrees
Energy at 0K	-514.721310
Energy at 298.15K	-514.729747
Nuclear repulsion energy	167.041876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3037	21.15
2	A'	3030	3010	53.91
3	A'	2989	2969	2.00
4	A'	2969	2950	32.61
5	A'	2572	2555	19.09
6	A'	1534	1524	5.45
7	A'	1527	1517	13.30
8	A'	1428	1419	4.71
9	A'	1287	1279	13.31
10	A'	1181	1173	4.91
11	A'	1113	1105	27.57
12	A'	870	865	10.05
13	A'	838	832	2.21
14	A'	567	564	7.79
15	A'	397	395	0.31
16	A'	330	328	0.32
17	A'	262	260	0.08
18	A"	3054	3034	16.95
19	A"	3018	2999	0.35
20	A"	2963	2944	13.53
21	A"	1518	1508	3.33
22	A"	1513	1503	1.26
23	A"	1413	1404	7.30
24	A"	1324	1315	1.62
25	A"	1097	1090	2.82
26	A"	956	950	2.21
27	A"	930	924	0.25
28	A"	319	317	2.50
29	A"	243	241	0.04
30	A"	194	192	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.585	0.000
S2	-1.003	-1.006	0.000
H3	-0.779	1.366	0.000
H4	0.076	-1.838	0.000
C5	0.858	0.715	1.287
C6	0.858	0.715	-1.287
H7	1.624	-0.079	1.317
H8	1.624	-0.079	-1.317
H9	1.372	1.693	1.298
H10	0.231	0.631	2.187
H11	0.231	0.631	-2.187
H12	1.372	1.693	-1.298

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8811	1.1033	2.4237	1.5521	1.5521	2.1935	2.1935	2.1896	2.1997	2.1997	2.1896
S2	1.8811		2.3830	1.3624	2.8429	2.8429	3.0814	3.0814	3.8224	2.9977	2.9977	3.8224
H3	1.1033	2.3830		3.3160	2.1820	2.1820	3.0979	3.0979	2.5338	2.5187	2.5187	2.5338
H4	2.4237	1.3624	3.3160		2.9633	2.9633	2.6872	2.6872	3.9781	3.3016	3.3016	3.9781
C5	1.5521	2.8429	2.1820	2.9633		2.5735	1.1034	2.8273	1.1048	1.1005	3.5310	2.8107
C6	1.5521	2.8429	2.1820	2.9633	2.5735		2.8273	1.1034	2.8107	3.5310	1.1005	1.1048
H7	2.1935	3.0814	3.0979	2.6872	1.1034	2.8273		2.6331	1.7894	1.7897	3.8367	3.1680
H8	2.1935	3.0814	3.0979	2.6872	2.8273	1.1034	2.6331		3.1680	3.8367	1.7897	1.7894
H9	2.1896	3.8224	2.5338	3.9781	1.1048	2.8107	1.7894	3.1680		1.7948	3.8176	2.5954
H10	2.1997	2.9977	2.5187	3.3016	1.1005	3.5310	1.7897	3.8367	1.7948		4.3741	3.8176
H11	2.1997	2.9977	2.5187	3.3016	3.5310	1.1005	3.8367	1.7897	3.8176	4.3741		1.7948
H12	2.1896	3.8224	2.5338	3.9781	2.8107	1.1048	3.1680	1.7894	2.5954	3.8176	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.371	C1	C5	H7	110.242
C1	C5	H9	109.849	C1	C5	H10	110.897
C1	C6	H8	110.242	C1	C6	H11	110.897
C1	C6	H12	109.849	S2	C1	H3	102.845
S2	C1	C5	111.441	S2	C1	C6	111.441
H3	C1	C5	109.346	H3	C1	C6	109.346
C5	C1	C6	112.005	H7	C5	H9	108.257
H7	C5	H10	108.592	H8	C6	H11	108.592
H8	C6	H12	108.257	H9	C5	H10	108.944
H11	C6	H12	108.944

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	-0.358
2	S	-0.067
3	H	0.213
4	H	0.111
5	C	-0.503
6	C	-0.503
7	H	0.178
8	H	0.178
9	H	0.180
10	H	0.196
11	H	0.196
12	H	0.180

	x	y	z	Total
	1.578	0.921	0.000	1.827
CHELPG
AIM
ESP

<r²>	128.724
(<r²>)^1/2	11.346

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)