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	hartrees
Energy at 0K	-514.727038
Energy at 298.15K
HF Energy	-514.727038
Nuclear repulsion energy	169.531555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2969	12.66
2	A'	3117	2953	29.37
3	A'	3065	2903	2.73
4	A'	3043	2882	13.11
5	A'	2770	2624	9.10
6	A'	1568	1485	6.05
7	A'	1562	1480	21.58
8	A'	1474	1396	8.60
9	A'	1339	1268	10.34
10	A'	1227	1162	2.54
11	A'	1157	1096	29.33
12	A'	936	887	14.08
13	A'	904	856	0.81
14	A'	635	601	6.43
15	A'	428	406	0.57
16	A'	348	330	0.25
17	A'	267	253	0.07
18	A"	3132	2967	5.69
19	A"	3109	2945	2.11
20	A"	3041	2881	7.98
21	A"	1553	1471	5.73
22	A"	1546	1465	0.31
23	A"	1457	1381	15.01
24	A"	1359	1287	0.31
25	A"	1148	1087	1.95
26	A"	989	937	1.19
27	A"	978	927	2.11
28	A"	335	317	0.85
29	A"	240	227	0.03
30	A"	240i	228i	23.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	0.378	0.000
S2	0.058	-1.392	0.000
H3	-1.529	0.347	0.000
H4	1.381	-1.152	0.000
C5	0.058	1.096	1.268
C6	0.058	1.096	-1.268
H7	1.154	1.112	1.284
H8	1.154	1.112	-1.284
H9	-0.301	2.131	1.276
H10	-0.295	0.587	2.168
H11	-0.301	2.131	-1.276
H12	-0.295	0.587	-2.168

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8371	1.0953	2.3734	1.5382	1.5382	2.1700	2.1700	2.1726	2.1824	2.1726	2.1824
S2	1.8371		2.3547	1.3444	2.7925	2.7925	3.0197	3.0197	3.7644	2.9564	3.7644	2.9564
H3	1.0953	2.3547		3.2733	2.1651	2.1651	3.0709	3.0709	2.5135	2.5056	2.5135	2.5056
H4	2.3734	1.3444	3.2733		2.8999	2.8999	2.6122	2.6122	3.9031	3.2454	3.9031	3.2454
C5	1.5382	2.7925	2.1651	2.8999		2.5364	1.0959	2.7776	1.0958	1.0928	2.7703	3.4916
C6	1.5382	2.7925	2.1651	2.8999	2.5364		2.7776	1.0959	2.7703	3.4916	1.0958	1.0928
H7	2.1700	3.0197	3.0709	2.6122	1.0959	2.7776		2.5681	1.7766	1.7771	3.1162	3.7807
H8	2.1700	3.0197	3.0709	2.6122	2.7776	1.0959	2.5681		3.1162	3.7807	1.7766	1.7771
H9	2.1726	3.7644	2.5135	3.9031	1.0958	2.7703	1.7766	3.1162		1.7834	2.5523	3.7745
H10	2.1824	2.9564	2.5056	3.2454	1.0928	3.4916	1.7771	3.7807	1.7834		3.7745	4.3359
H11	2.1726	3.7644	2.5135	3.9031	2.7703	1.0958	3.1162	1.7766	2.5523	3.7745		1.7834
H12	2.1824	2.9564	2.5056	3.2454	3.4916	1.0928	3.7807	1.7771	3.7745	4.3359	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.237	C1	C5	H7	109.794
C1	C5	H9	109.999	C1	C5	H10	110.957
C1	C6	H8	109.794	C1	C6	H11	109.999
C1	C6	H12	110.957	S2	C1	H3	103.945
S2	C1	C5	111.346	S2	C1	C6	111.346
H3	C1	C5	109.442	H3	C1	C6	109.442
C5	C1	C6	111.066	H7	C5	H9	108.307
H7	C5	H10	108.580	H8	C6	H11	108.307
H8	C6	H12	108.580	H9	C5	H10	109.149
H11	C6	H12	109.149

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

using model chemistry: M06-2X/3-21G*

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	-0.449
2	S	-0.052
3	H	0.243
4	H	0.123
5	C	-0.544
6	C	-0.544
7	H	0.194
8	H	0.194
9	H	0.201
10	H	0.217
11	H	0.201
12	H	0.217

	x	y	z	Total
	0.420	1.799	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	6.231	-0.373	0.000
y	-0.373	7.838	0.000
z	0.000	0.000	5.964

<r²>	125.370
(<r²>)^1/2	11.197

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

using model chemistry: M06-2X/3-21G*

States and conformations

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