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	hartrees
Energy at 0K	-517.090372
Energy at 298.15K	-517.083461
HF Energy	-517.347344
Nuclear repulsion energy	169.106535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3016	20.16
2	A'	3095	2986	54.90
3	A'	3044	2937	5.37
4	A'	3029	2923	32.39
5	A'	2662	2569	5.92
6	A'	1504	1451	3.62
7	A'	1496	1444	8.89
8	A'	1420	1370	2.23
9	A'	1296	1251	18.15
10	A'	1190	1149	3.94
11	A'	1110	1072	21.44
12	A'	894	863	2.77
13	A'	863	833	6.99
14	A'	607	586	6.18
15	A'	401	387	0.35
16	A'	335	323	0.24
17	A'	264	255	0.08
18	A"	3123	3014	14.20
19	A"	3087	2979	0.06
20	A"	3024	2918	15.47
21	A"	1486	1434	2.15
22	A"	1481	1430	0.75
23	A"	1400	1351	3.35
24	A"	1332	1285	2.10
25	A"	1133	1093	1.28
26	A"	955	921	0.11
27	A"	932	900	0.95
28	A"	325	313	2.48
29	A"	239	231	0.08
30	A"	182	175	14.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.566	0.000
S2	-0.977	-1.003	0.000
H3	-0.792	1.323	0.000
H4	0.076	-1.845	0.000
C5	0.836	0.719	1.272
C6	0.836	0.719	-1.272
H7	1.614	-0.051	1.322
H8	1.614	-0.051	-1.322
H9	1.333	1.696	1.284
H10	0.217	0.633	2.168
H11	0.217	0.633	-2.168
H12	1.333	1.696	-1.284

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8483	1.0961	2.4116	1.5295	1.5295	2.1753	2.1753	2.1687	2.1799	2.1799	2.1687
S2	1.8483		2.3338	1.3481	2.8051	2.8051	3.0605	3.0605	3.7777	2.9669	2.9669	3.7777
H3	1.0961	2.3338		3.2848	2.1524	2.1524	3.0699	3.0699	2.5108	2.4891	2.4891	2.5108
H4	2.4116	1.3481	3.2848		2.9607	2.9607	2.7073	2.7073	3.9705	3.2951	3.2951	3.9705
C5	1.5295	2.8051	2.1524	2.9607		2.5439	1.0957	2.8154	1.0966	1.0923	3.4963	2.7814
C6	1.5295	2.8051	2.1524	2.9607	2.5439		2.8154	1.0957	2.7814	3.4963	1.0923	1.0966
H7	2.1753	3.0605	3.0699	2.7073	1.0957	2.8154		2.6440	1.7698	1.7704	3.8209	3.1500
H8	2.1753	3.0605	3.0699	2.7073	2.8154	1.0957	2.6440		3.1500	3.8209	1.7704	1.7698
H9	2.1687	3.7777	2.5108	3.9705	1.0966	2.7814	1.7698	3.1500		1.7769	3.7807	2.5683
H10	2.1799	2.9669	2.4891	3.2951	1.0923	3.4963	1.7704	3.8209	1.7769		4.3362	3.7807
H11	2.1799	2.9669	2.4891	3.2951	3.4963	1.0923	3.8209	1.7704	3.7807	4.3362		1.7769
H12	2.1687	3.7777	2.5108	3.9705	2.7814	1.0966	3.1500	1.7698	2.5683	3.7807	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.567	C1	C5	H7	110.791
C1	C5	H9	110.247	C1	C5	H10	111.363
C1	C6	H8	110.791	C1	C6	H11	111.363
C1	C6	H12	110.247	S2	C1	H3	101.872
S2	C1	C5	112.153	S2	C1	C6	112.153
H3	C1	C5	108.849	H3	C1	C6	108.849
C5	C1	C6	112.358	H7	C5	H9	107.739
H7	C5	H10	108.057	H8	C6	H11	108.057
H8	C6	H12	107.739	H9	C5	H10	108.528
H11	C6	H12	108.528

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

using model chemistry: G4

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	0.027
2	S	-0.283
3	H	0.117
4	H	0.150
5	C	-0.371
6	C	-0.371
7	H	0.118
8	H	0.118
9	H	0.115
10	H	0.133
11	H	0.133
12	H	0.115

	x	y	z	Total
	1.482	0.986	0.000	1.780
CHELPG
AIM
ESP

<r²>	126.128
(<r²>)^1/2	11.231

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

using model chemistry: G4

States and conformations

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