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	hartrees
Energy at 0K	-517.263044
Energy at 298.15K	-517.271582
Nuclear repulsion energy	169.138147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3036	17.12
2	A'	3115	3006	50.20
3	A'	3056	2949	5.15
4	A'	3037	2930	32.00
5	A'	2670	2576	6.62
6	A'	1473	1421	4.40
7	A'	1464	1413	13.65
8	A'	1394	1345	2.98
9	A'	1280	1235	16.64
10	A'	1178	1137	4.88
11	A'	1097	1059	21.38
12	A'	908	876	1.96
13	A'	854	824	7.46
14	A'	618	597	5.52
15	A'	403	389	0.32
16	A'	335	323	0.25
17	A'	267	258	0.08
18	A"	3144	3034	12.41
19	A"	3109	3000	0.00
20	A"	3032	2926	18.86
21	A"	1455	1404	2.62
22	A"	1449	1398	0.63
23	A"	1379	1331	7.08
24	A"	1321	1275	1.43
25	A"	1144	1104	1.79
26	A"	950	917	0.04
27	A"	923	890	1.44
28	A"	325	314	3.46
29	A"	242	233	0.00
30	A"	205	198	16.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.971	-1.006	0.000
H3	-0.803	1.323	0.000
H4	0.098	-1.844	0.000
C5	0.829	0.721	1.269
C6	0.829	0.721	-1.269
H7	1.620	-0.046	1.320
H8	1.620	-0.046	-1.320
H9	1.321	1.708	1.289
H10	0.206	0.625	2.170
H11	0.206	0.625	-2.170
H12	1.321	1.708	-1.289

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8461	1.1040	2.4103	1.5241	1.5241	2.1771	2.1771	2.1713	2.1804	2.1804	2.1713
S2	1.8461		2.3343	1.3587	2.7986	2.7986	3.0622	3.0622	3.7789	2.9585	2.9585	3.7789
H3	1.1040	2.3343		3.2921	2.1529	2.1529	3.0796	3.0796	2.5138	2.4922	2.4922	2.5138
H4	2.4103	1.3587	3.2921		2.9535	2.9535	2.7003	2.7003	3.9716	3.2888	3.2888	3.9716
C5	1.5241	2.7986	2.1529	2.9535		2.5388	1.1027	2.8144	1.1034	1.0993	3.4966	2.7860
C6	1.5241	2.7986	2.1529	2.9535	2.5388		2.8144	1.1027	2.7860	3.4966	1.0993	1.1034
H7	2.1771	3.0622	3.0796	2.7003	1.1027	2.8144		2.6409	1.7797	1.7809	3.8252	3.1583
H8	2.1771	3.0622	3.0796	2.7003	2.8144	1.1027	2.6409		3.1583	3.8252	1.7809	1.7797
H9	2.1713	3.7789	2.5138	3.9716	1.1034	2.7860	1.7797	3.1583		1.7869	3.7920	2.5778
H10	2.1804	2.9585	2.4922	3.2888	1.0993	3.4966	1.7809	3.8252	1.7869		4.3397	3.7920
H11	2.1804	2.9585	2.4922	3.2888	3.4966	1.0993	3.8252	1.7809	3.7920	4.3397		1.7869
H12	2.1713	3.7789	2.5138	3.9716	2.7860	1.1034	3.1583	1.7797	2.5778	3.7920	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.356	C1	C5	H7	110.932
C1	C5	H9	110.434	C1	C5	H10	111.406
C1	C6	H8	110.932	C1	C6	H11	111.406
C1	C6	H12	110.434	S2	C1	H3	101.637
S2	C1	C5	111.925	S2	C1	C6	111.925
H3	C1	C5	108.955	H3	C1	C6	108.955
C5	C1	C6	112.791	H7	C5	H9	107.548
H7	C5	H10	107.954	H8	C6	H11	107.954
H8	C6	H12	107.548	H9	C5	H10	108.433
H11	C6	H12	108.433

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.277
2	S	-0.112
3	H	0.074
4	H	0.084
5	C	-0.023
6	C	-0.023
7	H	0.041
8	H	0.041
9	H	0.044
10	H	0.054
11	H	0.054
12	H	0.044

	x	y	z	Total
	1.439	0.880	0.000	1.687
CHELPG
AIM
ESP

<r²>	125.830
(<r²>)^1/2	11.217

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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