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	hartrees
Energy at 0K	-517.275402
Energy at 298.15K	-517.284067
Nuclear repulsion energy	170.182487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3016	19.38
2	A'	3147	2987	57.21
3	A'	3098	2941	4.27
4	A'	3073	2917	31.00
5	A'	2730	2591	18.69
6	A'	1532	1454	5.98
7	A'	1526	1449	13.16
8	A'	1443	1370	4.17
9	A'	1321	1254	13.79
10	A'	1206	1145	2.43
11	A'	1127	1070	27.80
12	A'	921	874	1.89
13	A'	886	841	10.34
14	A'	633	601	6.28
15	A'	404	384	0.71
16	A'	332	315	0.28
17	A'	271	257	0.09
18	A"	3176	3015	13.87
19	A"	3140	2981	0.00
20	A"	3069	2914	16.68
21	A"	1515	1439	3.86
22	A"	1512	1435	0.01
23	A"	1427	1355	7.39
24	A"	1350	1282	0.86
25	A"	1161	1102	1.14
26	A"	969	920	0.00
27	A"	942	894	1.98
28	A"	335	318	9.92
29	A"	275	261	13.00
30	A"	248	236	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	0.385	0.000
S2	0.055	-1.388	0.000
H3	-1.507	0.340	0.000
H4	1.384	-1.181	0.000
C5	0.055	1.090	1.263
C6	0.055	1.090	-1.263
H7	1.148	1.118	1.308
H8	1.148	1.118	-1.308
H9	-0.305	2.124	1.278
H10	-0.307	0.583	2.159
H11	-0.305	2.124	-1.278
H12	-0.307	0.583	-2.159

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8331	1.0945	2.3838	1.5205	1.5205	2.1645	2.1645	2.1607	2.1705	2.1607	2.1705
S2	1.8331		2.3291	1.3455	2.7810	2.7810	3.0306	3.0306	3.7539	2.9455	3.7539	2.9455
H3	1.0945	2.3291		3.2670	2.1439	2.1439	3.0598	3.0598	2.5015	2.4816	2.5015	2.4816
H4	2.3838	1.3455	3.2670		2.9189	2.9189	2.6556	2.6556	3.9252	3.2610	3.9252	3.2610
C5	1.5205	2.7810	2.1439	2.9189		2.5262	1.0942	2.7935	1.0947	1.0909	2.7666	3.4780
C6	1.5205	2.7810	2.1439	2.9189	2.5262		2.7935	1.0942	2.7666	3.4780	1.0947	1.0909
H7	2.1645	3.0306	3.0598	2.6556	1.0942	2.7935		2.6152	1.7671	1.7685	3.1314	3.7972
H8	2.1645	3.0306	3.0598	2.6556	2.7935	1.0942	2.6152		3.1314	3.7972	1.7671	1.7685
H9	2.1607	3.7539	2.5015	3.9252	1.0947	2.7666	1.7671	3.1314		1.7745	2.5555	3.7659
H10	2.1705	2.9455	2.4816	3.2610	1.0909	3.4780	1.7685	3.7972	1.7745		3.7659	4.3175
H11	2.1607	3.7539	2.5015	3.9252	2.7666	1.0947	3.1314	1.7671	2.5555	3.7659		1.7745
H12	2.1705	2.9455	2.4816	3.2610	3.4780	1.0909	3.7972	1.7685	3.7659	4.3175	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.956	C1	C5	H7	110.692
C1	C5	H9	110.357	C1	C5	H10	111.372
C1	C6	H8	110.692	C1	C6	H11	110.357
C1	C6	H12	111.372	S2	C1	H3	102.472
S2	C1	C5	111.705	S2	C1	C6	111.705
H3	C1	C5	109.055	H3	C1	C6	109.055
C5	C1	C6	112.338	H7	C5	H9	107.667
H7	C5	H10	108.068	H8	C6	H11	107.667
H8	C6	H12	108.068	H9	C5	H10	108.568
H11	C6	H12	108.568

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

using model chemistry: B1B95/6-31G*

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	-0.302
2	S	-0.081
3	H	0.199
4	H	0.099
5	C	-0.472
6	C	-0.472
7	H	0.163
8	H	0.163
9	H	0.166
10	H	0.185
11	H	0.166
12	H	0.185

	x	y	z	Total
	0.393	1.804	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	6.563	-0.354	0.000
y	-0.354	8.322	0.000
z	0.000	0.000	6.541

<r²>	124.505
(<r²>)^1/2	11.158

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

using model chemistry: B1B95/6-31G*

States and conformations

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