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	hartrees
Energy at 0K	-514.636415
Energy at 298.15K	-514.645062
Nuclear repulsion energy	167.706708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	15.35
2	A'	3128	3007	29.73
3	A'	3101	2981	7.81
4	A'	3050	2931	24.83
5	A'	2477	2381	31.50
6	A'	1562	1501	9.02
7	A'	1556	1495	19.90
8	A'	1465	1408	9.74
9	A'	1308	1257	15.69
10	A'	1218	1170	8.09
11	A'	1135	1091	31.08
12	A'	903	868	5.38
13	A'	856	823	13.26
14	A'	594	571	11.09
15	A'	407	391	0.67
16	A'	337	324	0.49
17	A'	276	265	0.15
18	A"	3148	3026	11.32
19	A"	3111	2990	0.05
20	A"	3045	2927	11.09
21	A"	1544	1484	5.32
22	A"	1540	1481	0.83
23	A"	1449	1393	17.69
24	A"	1365	1312	0.93
25	A"	1152	1107	4.50
26	A"	986	948	1.31
27	A"	972	935	2.44
28	A"	322	310	3.49
29	A"	255	245	0.05
30	A"	243	234	28.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
S2	-0.984	-1.024	0.000
H3	-0.795	1.362	0.000
H4	0.125	-1.837	0.000
C5	0.840	0.723	1.272
C6	0.840	0.723	-1.272
H7	1.610	-0.058	1.292
H8	1.610	-0.058	-1.292
H9	1.343	1.699	1.302
H10	0.216	0.619	2.164
H11	0.216	0.619	-2.164
H12	1.343	1.699	-1.302

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9065	1.0950	2.4498	1.5285	1.5285	2.1694	2.1694	2.1649	2.1752	2.1752	2.1649
S2	1.9065		2.3934	1.3761	2.8278	2.8278	3.0548	3.0548	3.8111	2.9703	2.9703	3.8111
H3	1.0950	2.3934		3.3294	2.1678	2.1678	3.0774	3.0774	2.5256	2.5016	2.5016	2.5256
H4	2.4498	1.3761	3.3294		2.9469	2.9469	2.6530	2.6530	3.9605	3.2753	3.2753	3.9605
C5	1.5285	2.8278	2.1678	2.9469		2.5438	1.0973	2.7883	1.0985	1.0942	3.4941	2.7984
C6	1.5285	2.8278	2.1678	2.9469	2.5438		2.7883	1.0973	2.7984	3.4941	1.0942	1.0985
H7	2.1694	3.0548	3.0774	2.6530	1.0973	2.7883		2.5831	1.7777	1.7793	3.7878	3.1443
H8	2.1694	3.0548	3.0774	2.6530	2.7883	1.0973	2.5831		3.1443	3.7878	1.7793	1.7777
H9	2.1649	3.8111	2.5256	3.9605	1.0985	2.7984	1.7777	3.1443		1.7836	3.8018	2.6041
H10	2.1752	2.9703	2.5016	3.2753	1.0942	3.4941	1.7793	3.7878	1.7836		4.3289	3.8018
H11	2.1752	2.9703	2.5016	3.2753	3.4941	1.0942	3.7878	1.7793	3.8018	4.3289		1.7836
H12	2.1649	3.8111	2.5256	3.9605	2.7984	1.0985	3.1443	1.7777	2.6041	3.8018	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.173	C1	C5	H7	110.341
C1	C5	H9	109.915	C1	C5	H10	110.981
C1	C6	H8	110.341	C1	C6	H11	110.981
C1	C6	H12	109.915	S2	C1	H3	102.374
S2	C1	C5	110.338	S2	C1	C6	110.338
H3	C1	C5	110.344	H3	C1	C6	110.344
C5	C1	C6	112.635	H7	C5	H9	108.114
H7	C5	H10	108.562	H8	C6	H11	108.562
H8	C6	H12	108.114	H9	C5	H10	108.860
H11	C6	H12	108.860

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

using model chemistry: B3PW91/3-21G

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	-0.521
2	S	0.012
3	H	0.268
4	H	0.082
5	C	-0.587
6	C	-0.587
7	H	0.212
8	H	0.212
9	H	0.219
10	H	0.236
11	H	0.236
12	H	0.219

	x	y	z	Total
	1.981	1.125	0.000	2.278
CHELPG
AIM
ESP

<r²>	127.755
(<r²>)^1/2	11.303

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

using model chemistry: B3PW91/3-21G

States and conformations

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