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	hartrees
Energy at 0K	-516.958124
Energy at 298.15K	-516.966608
Nuclear repulsion energy	168.458341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3036	18.78
2	A'	3048	3004	55.46
3	A'	2992	2949	6.91
4	A'	2978	2935	32.11
5	A'	2607	2570	21.42
6	A'	1486	1464	5.90
7	A'	1479	1458	12.42
8	A'	1395	1375	3.53
9	A'	1273	1255	14.39
10	A'	1166	1149	3.16
11	A'	1089	1074	28.41
12	A'	885	872	2.46
13	A'	849	837	9.24
14	A'	597	589	6.59
15	A'	400	395	0.46
16	A'	327	322	0.32
17	A'	267	264	0.08
18	A"	3079	3035	13.87
19	A"	3041	2997	0.04
20	A"	2973	2931	16.71
21	A"	1467	1446	3.74
22	A"	1464	1443	0.13
23	A"	1377	1357	7.11
24	A"	1304	1285	1.62
25	A"	1120	1104	1.66
26	A"	936	923	0.05
27	A"	915	902	1.99
28	A"	320	315	4.95
29	A"	245	242	0.10
30	A"	228	225	17.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	0.392	0.000
S2	0.055	-1.404	0.000
H3	-1.519	0.342	0.000
H4	1.401	-1.196	0.000
C5	0.055	1.102	1.274
C6	0.055	1.102	-1.274
H7	1.158	1.137	1.319
H8	1.158	1.137	-1.319
H9	-0.314	2.144	1.290
H10	-0.308	0.588	2.178
H11	-0.308	0.588	-2.178
H12	-0.314	2.144	-1.290

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8567	1.1062	2.4122	1.5316	1.5316	2.1831	2.1831	2.1779	2.1895	2.1895	2.1779
S2	1.8567		2.3504	1.3626	2.8113	2.8113	3.0684	3.0684	3.7937	2.9739	2.9739	3.7937
H3	1.1062	2.3504		3.3005	2.1627	2.1627	3.0886	3.0886	2.5229	2.5045	2.5045	2.5229
H4	2.4122	1.3626	3.3005		2.9526	2.9526	2.6912	2.6912	3.9707	3.2936	3.2936	3.9707
C5	1.5316	2.8113	2.1627	2.9526		2.5476	1.1050	2.8179	1.1058	1.1015	3.5087	2.7919
C6	1.5316	2.8113	2.1627	2.9526	2.5476		2.8179	1.1050	2.7919	3.5087	1.1015	1.1058
H7	2.1831	3.0684	3.0886	2.6912	1.1050	2.8179		2.6377	1.7842	1.7856	3.8313	3.1604
H8	2.1831	3.0684	3.0886	2.6912	2.8179	1.1050	2.6377		3.1604	3.8313	1.7856	1.7842
H9	2.1779	3.7937	2.5229	3.9707	1.1058	2.7919	1.7842	3.1604		1.7920	3.8012	2.5798
H10	2.1895	2.9739	2.5045	3.2936	1.1015	3.5087	1.7856	3.8313	1.7920		4.3562	3.8012
H11	2.1895	2.9739	2.5045	3.2936	3.5087	1.1015	3.8313	1.7856	3.8012	4.3562		1.7920
H12	2.1779	3.7937	2.5229	3.9707	2.7919	1.1058	3.1604	1.7842	2.5798	3.8012	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.841	C1	C5	H7	110.746
C1	C5	H9	110.292	C1	C5	H10	111.465
C1	C6	H8	110.746	C1	C6	H11	111.465
C1	C6	H12	110.292	S2	C1	H3	101.994
S2	C1	C5	111.783	S2	C1	C6	111.783
H3	C1	C5	109.081	H3	C1	C6	109.081
C5	C1	C6	112.543	H7	C5	H9	107.612
H7	C5	H10	108.047	H8	C6	H11	108.047
H8	C6	H12	107.612	H9	C5	H10	108.556
H11	C6	H12	108.556

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

using model chemistry: PBEPBE/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	-0.271
2	S	-0.093
3	H	0.190
4	H	0.102
5	C	-0.465
6	C	-0.465
7	H	0.159
8	H	0.159
9	H	0.162
10	H	0.180
11	H	0.180
12	H	0.162

	x	y	z	Total
	0.406	1.821	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	6.726	-0.362	0.000
y	-0.362	8.681	0.000
z	0.000	0.000	6.775

<r²>	126.757
(<r²>)^1/2	11.259

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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