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	hartrees
Energy at 0K	-517.419609
Energy at 298.15K	-517.428155
HF Energy	-517.419609
Nuclear repulsion energy	169.521019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3011	24.94
2	A'	3080	2983	63.47
3	A'	3037	2941	3.64
4	A'	3017	2921	40.56
5	A'	2673	2589	5.33
6	A'	1513	1465	4.20
7	A'	1505	1458	11.47
8	A'	1422	1377	2.84
9	A'	1295	1254	14.60
10	A'	1191	1153	4.50
11	A'	1108	1073	19.63
12	A'	888	860	2.80
13	A'	859	832	5.93
14	A'	604	585	5.82
15	A'	391	379	0.36
16	A'	319	309	0.18
17	A'	255	247	0.04
18	A"	3107	3008	18.48
19	A"	3072	2975	0.17
20	A"	3012	2916	18.49
21	A"	1496	1449	2.32
22	A"	1493	1445	0.99
23	A"	1404	1359	4.83
24	A"	1334	1292	1.53
25	A"	1129	1094	1.28
26	A"	950	920	0.25
27	A"	928	899	0.93
28	A"	319	308	5.34
29	A"	246	238	10.87
30	A"	237	230	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	0.385	0.000
S2	0.055	-1.394	0.000
H3	-1.502	0.334	0.000
H4	1.387	-1.198	0.000
C5	0.055	1.097	1.270
C6	0.055	1.097	-1.270
H7	1.146	1.129	1.316
H8	1.146	1.129	-1.316
H9	-0.312	2.128	1.279
H10	-0.309	0.589	2.163
H11	-0.309	0.589	-2.163
H12	-0.312	2.128	-1.279

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8395	1.0928	2.3950	1.5282	1.5282	2.1696	2.1696	2.1643	2.1745	2.1745	2.1643
S2	1.8395		2.3259	1.3463	2.7965	2.7965	3.0475	3.0475	3.7657	2.9567	2.9567	3.7657
H3	1.0928	2.3259		3.2696	2.1493	2.1493	3.0623	3.0623	2.5048	2.4830	2.4830	2.5048
H4	2.3950	1.3463	3.2696		2.9415	2.9415	2.6832	2.6832	3.9477	3.2778	3.2778	3.9477
C5	1.5282	2.7965	2.1493	2.9415		2.5390	1.0929	2.8063	1.0944	1.0902	3.4886	2.7737
C6	1.5282	2.7965	2.1493	2.9415	2.5390		2.8063	1.0929	2.7737	3.4886	1.0902	1.0944
H7	2.1696	3.0475	3.0623	2.6832	1.0929	2.8063		2.6313	1.7687	1.7683	3.8089	3.1401
H8	2.1696	3.0475	3.0623	2.6832	2.8063	1.0929	2.6313		3.1401	3.8089	1.7683	1.7687
H9	2.1643	3.7657	2.5048	3.9477	1.0944	2.7737	1.7687	3.1401		1.7750	3.7704	2.5584
H10	2.1745	2.9567	2.4830	3.2778	1.0902	3.4886	1.7683	3.8089	1.7750		4.3251	3.7704
H11	2.1745	2.9567	2.4830	3.2778	3.4886	1.0902	3.8089	1.7683	3.7704	4.3251		1.7750
H12	2.1643	3.7657	2.5048	3.9477	2.7737	1.0944	3.1401	1.7687	2.5584	3.7704	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.255	C1	C5	H7	110.641
C1	C5	H9	110.131	C1	C5	H10	111.189
C1	C6	H8	110.641	C1	C6	H11	111.189
C1	C6	H12	110.131	S2	C1	H3	101.941
S2	C1	C5	111.946	S2	C1	C6	111.946
H3	C1	C5	109.045	H3	C1	C6	109.045
C5	C1	C6	112.347	H7	C5	H9	107.921
H7	C5	H10	108.186	H8	C6	H11	108.186
H8	C6	H12	107.921	H9	C5	H10	108.677
H11	C6	H12	108.677

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.038
2	S	-0.172
3	H	0.081
4	H	0.073
5	C	-0.199
6	C	-0.199
7	H	0.070
8	H	0.070
9	H	0.069
10	H	0.089
11	H	0.089
12	H	0.069

	x	y	z	Total
	0.248	1.704	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	7.549	-0.336	0.000
y	-0.336	9.763	0.000
z	0.000	0.000	8.045

<r²>	125.653
(<r²>)^1/2	11.210

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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