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	hartrees
Energy at 0K	-517.289061
Energy at 298.15K	-517.297482
Nuclear repulsion energy	167.369059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3025	25.66
2	A'	3006	2995	66.66
3	A'	2968	2956	4.06
4	A'	2949	2938	45.07
5	A'	2565	2555	10.23
6	A'	1470	1464	6.17
7	A'	1464	1458	11.90
8	A'	1386	1380	3.30
9	A'	1264	1260	16.69
10	A'	1153	1149	4.30
11	A'	1079	1075	27.47
12	A'	855	852	5.24
13	A'	834	830	6.28
14	A'	561	559	8.57
15	A'	401	399	0.31
16	A'	325	324	0.31
17	A'	257	256	0.06
18	A"	3035	3023	19.31
19	A"	2997	2985	0.50
20	A"	2943	2932	17.63
21	A"	1453	1447	2.99
22	A"	1450	1445	0.20
23	A"	1367	1362	5.33
24	A"	1301	1296	1.92
25	A"	1092	1088	1.67
26	A"	926	922	1.14
27	A"	915	911	0.77
28	A"	314	313	1.93
29	A"	236	235	0.02
30	A"	208	208	15.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	0.403	0.000
S2	0.055	-1.420	0.000
H3	-1.512	0.346	0.000
H4	1.402	-1.225	0.000
C5	0.055	1.114	1.283
C6	0.055	1.114	-1.283
H7	1.153	1.150	1.335
H8	1.153	1.150	-1.335
H9	-0.315	2.152	1.300
H10	-0.312	0.601	2.181
H11	-0.312	0.601	-2.181
H12	-0.315	2.152	-1.300

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8823	1.1005	2.4388	1.5395	1.5395	2.1894	2.1894	2.1810	2.1923	2.1923	2.1810
S2	1.8823		2.3604	1.3616	2.8404	2.8404	3.0976	3.0976	3.8191	2.9960	2.9960	3.8191
H3	1.1005	2.3604		3.3107	2.1658	2.1658	3.0876	3.0876	2.5266	2.5023	2.5023	2.5266
H4	2.4388	1.3616	3.3107		2.9893	2.9893	2.7363	2.7363	4.0059	3.3215	3.3215	4.0059
C5	1.5395	2.8404	2.1658	2.9893		2.5660	1.1005	2.8396	1.1021	1.0972	3.5209	2.8080
C6	1.5395	2.8404	2.1658	2.9893	2.5660		2.8396	1.1005	2.8080	3.5209	1.0972	1.1021
H7	2.1894	3.0976	3.0876	2.7363	1.1005	2.8396		2.6703	1.7784	1.7789	3.8487	3.1786
H8	2.1894	3.0976	3.0876	2.7363	2.8396	1.1005	2.6703		3.1786	3.8487	1.7789	1.7784
H9	2.1810	3.8191	2.5266	4.0059	1.1021	2.8080	1.7784	3.1786		1.7838	3.8105	2.5994
H10	2.1923	2.9960	2.5023	3.3215	1.0972	3.5209	1.7789	3.8487	1.7838		4.3620	3.8105
H11	2.1923	2.9960	2.5023	3.3215	3.5209	1.0972	3.8487	1.7789	3.8105	4.3620		1.7838
H12	2.1810	3.8191	2.5266	4.0059	2.8080	1.1021	3.1786	1.7784	2.5994	3.8105	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.168	C1	C5	H7	110.965
C1	C5	H9	110.206	C1	C5	H10	111.388
C1	C6	H8	110.965	C1	C6	H11	111.388
C1	C6	H12	110.206	S2	C1	H3	101.380
S2	C1	C5	111.825	S2	C1	C6	111.825
H3	C1	C5	109.118	H3	C1	C6	109.118
C5	C1	C6	112.902	H7	C5	H9	107.686
H7	C5	H10	108.074	H8	C6	H11	108.074
H8	C6	H12	107.686	H9	C5	H10	108.398
H11	C6	H12	108.398

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

using model chemistry: BLYP/6-311G**

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	-0.350
2	S	-0.047
3	H	0.151
4	H	0.063
5	C	-0.240
6	C	-0.240
7	H	0.103
8	H	0.103
9	H	0.102
10	H	0.127
11	H	0.127
12	H	0.102

	x	y	z	Total
	0.322	1.819	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	7.443	-0.353	0.000
y	-0.353	9.962	0.000
z	0.000	0.000	7.743

<r²>	129.187
(<r²>)^1/2	11.366

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

using model chemistry: BLYP/6-311G**

States and conformations

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