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	hartrees
Energy at 0K	-511.505680
Energy at 298.15K	-511.514008
Nuclear repulsion energy	167.606474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	3.03
2	A'	3470	3097	4.82
3	A'	3365	3003	2.53
4	A'	3303	2948	2.83
5	A'	2954	2637	30.33
6	A'	1692	1510	1.14
7	A'	1687	1505	7.27
8	A'	1579	1409	1.23
9	A'	1442	1287	11.57
10	A'	1292	1153	1.28
11	A'	1220	1089	26.01
12	A'	1013	904	7.91
13	A'	968	863	0.18
14	A'	722	644	0.30
15	A'	427	381	0.15
16	A'	339	303	0.10
17	A'	238	212	0.04
18	A"	3478	3103	1.00
19	A"	3468	3095	0.18
20	A"	3303	2947	3.03
21	A"	1685	1504	1.12
22	A"	1680	1499	0.06
23	A"	1564	1395	0.27
24	A"	1464	1306	5.36
25	A"	1206	1077	5.52
26	A"	1037	926	0.00
27	A"	1018	909	1.85
28	A"	327	292	2.50
29	A"	230	206	5.32
30	A"	216	192	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.366	0.000
S2	0.058	-1.412	0.000
H3	-1.529	0.365	0.000
H4	1.395	-1.151	0.000
C5	0.058	1.114	1.286
C6	0.058	1.114	-1.286
H7	1.158	1.142	1.332
H8	1.158	1.142	-1.332
H9	-0.313	2.151	1.287
H10	-0.314	0.610	2.191
H11	-0.314	0.610	-2.191
H12	-0.313	2.151	-1.287

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8417	1.1060	2.3676	1.5636	1.5636	2.2084	2.2084	2.2038	2.2077	2.2077	2.2038
S2	1.8417		2.3824	1.3622	2.8342	2.8342	3.0835	3.0835	3.8065	3.0047	3.0047	3.8065
H3	1.1060	2.3824		3.2936	2.1756	2.1756	3.0982	3.0982	2.5155	2.5177	2.5177	2.5155
H4	2.3676	1.3622	3.2936		2.9274	2.9274	2.6625	2.6625	3.9339	3.2898	3.2898	3.9339
C5	1.5636	2.8342	2.1756	2.9274		2.5723	1.1013	2.8402	1.1017	1.1008	3.5336	2.7993
C6	1.5636	2.8342	2.1756	2.9274	2.5723		2.8402	1.1013	2.7993	3.5336	1.1008	1.1017
H7	2.2084	3.0835	3.0982	2.6625	1.1013	2.8402		2.6645	1.7838	1.7856	3.8557	3.1689
H8	2.2084	3.0835	3.0982	2.6625	2.8402	1.1013	2.6645		3.1689	3.8557	1.7856	1.7838
H9	2.2038	3.8065	2.5155	3.9339	1.1017	2.7993	1.7838	3.1689		1.7870	3.8049	2.5745
H10	2.2077	3.0047	2.5177	3.2898	1.1008	3.5336	1.7856	3.8557	1.7870		4.3829	3.8049
H11	2.2077	3.0047	2.5177	3.2898	3.5336	1.1008	3.8557	1.7856	3.8049	4.3829		1.7870
H12	2.2038	3.8065	2.5155	3.9339	2.7993	1.1017	3.1689	1.7838	2.5745	3.8049	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	94.092	C1	C5	H7	110.739
C1	C5	H9	110.353	C1	C5	H10	110.713
C1	C6	H8	110.739	C1	C6	H11	110.713
C1	C6	H12	110.353	S2	C1	H3	105.097
S2	C1	C5	112.412	S2	C1	C6	112.412
H3	C1	C5	107.940	H3	C1	C6	107.940
C5	C1	C6	110.689	H7	C5	H9	108.136
H7	C5	H10	108.358	H8	C6	H11	108.358
H8	C6	H12	108.136	H9	C5	H10	108.458
H11	C6	H12	108.458

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

using model chemistry: B3LYP/STO-3G

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	-0.125
2	S	0.086
3	H	0.074
4	H	-0.029
5	C	-0.221
6	C	-0.221
7	H	0.069
8	H	0.069
9	H	0.073
10	H	0.075
11	H	0.075
12	H	0.073

	x	y	z	Total
	0.367	0.834	0.000	0.911
CHELPG
AIM
ESP

	x	y	z
x	3.575	-0.350	0.000
y	-0.350	4.168	0.000
z	0.000	0.000	2.778

<r²>	125.987
(<r²>)^1/2	11.224

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

using model chemistry: B3LYP/STO-3G

States and conformations

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