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	hartrees
Energy at 0K	-517.408909
Energy at 298.15K	-517.417454
Nuclear repulsion energy	169.504748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3004	20.48
2	A'	3077	2976	55.24
3	A'	3030	2930	4.77
4	A'	3018	2919	36.47
5	A'	2664	2576	3.16
6	A'	1506	1457	6.63
7	A'	1500	1450	12.34
8	A'	1423	1376	3.40
9	A'	1302	1259	14.24
10	A'	1190	1150	4.01
11	A'	1111	1074	21.19
12	A'	889	860	3.09
13	A'	866	837	5.38
14	A'	604	584	5.17
15	A'	409	396	0.23
16	A'	336	325	0.15
17	A'	261	253	0.02
18	A"	3104	3002	15.40
19	A"	3069	2968	0.07
20	A"	3012	2913	16.26
21	A"	1489	1440	3.70
22	A"	1487	1437	0.41
23	A"	1404	1358	7.50
24	A"	1334	1290	1.08
25	A"	1127	1090	1.07
26	A"	955	923	0.35
27	A"	938	907	0.89
28	A"	326	315	1.87
29	A"	239	231	0.00
30	A"	207	200	12.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.388	0.000
S2	0.054	-1.397	0.000
H3	-1.500	0.336	0.000
H4	1.386	-1.218	0.000
C5	0.054	1.099	1.269
C6	0.054	1.099	-1.269
H7	1.144	1.132	1.319
H8	1.144	1.132	-1.319
H9	-0.311	2.129	1.280
H10	-0.309	0.595	2.163
H11	-0.309	0.595	-2.163
H12	-0.311	2.129	-1.280

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8433	1.0927	2.4082	1.5266	1.5266	2.1694	2.1694	2.1638	2.1749	2.1749	2.1638
S2	1.8433		2.3276	1.3443	2.7998	2.7998	3.0534	3.0534	3.7689	2.9623	2.9623	3.7689
H3	1.0927	2.3276		3.2781	2.1467	2.1467	3.0606	3.0606	2.5039	2.4825	2.4825	2.5039
H4	2.4082	1.3443	3.2781		2.9585	2.9585	2.7056	2.7056	3.9651	3.2919	3.2919	3.9651
C5	1.5266	2.7998	2.1467	2.9585		2.5377	1.0918	2.8084	1.0929	1.0887	3.4873	2.7736
C6	1.5266	2.7998	2.1467	2.9585	2.5377		2.8084	1.0918	2.7736	3.4873	1.0887	1.0929
H7	2.1694	3.0534	3.0606	2.7056	1.0918	2.8084		2.6383	1.7646	1.7642	3.8110	3.1416
H8	2.1694	3.0534	3.0606	2.7056	2.8084	1.0918	2.6383		3.1416	3.8110	1.7642	1.7646
H9	2.1638	3.7689	2.5039	3.9651	1.0929	2.7736	1.7646	3.1416		1.7700	3.7694	2.5607
H10	2.1749	2.9623	2.4825	3.2919	1.0887	3.4873	1.7642	3.8110	1.7700		4.3253	3.7694
H11	2.1749	2.9623	2.4825	3.2919	3.4873	1.0887	3.8110	1.7642	3.7694	4.3253		1.7700
H12	2.1638	3.7689	2.5039	3.9651	2.7736	1.0929	3.1416	1.7646	2.5607	3.7694	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.891	C1	C5	H7	110.798
C1	C5	H9	110.291	C1	C5	H10	111.427
C1	C6	H8	110.798	C1	C6	H11	111.427
C1	C6	H12	110.291	S2	C1	H3	101.832
S2	C1	C5	112.028	S2	C1	C6	112.028
H3	C1	C5	108.958	H3	C1	C6	108.958
C5	C1	C6	112.434	H7	C5	H9	107.739
H7	C5	H10	108.012	H8	C6	H11	108.012
H8	C6	H12	107.739	H9	C5	H10	108.453
H11	C6	H12	108.453

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.138
2	S	-0.285
3	H	0.149
4	H	0.115
5	C	-0.382
6	C	-0.382
7	H	0.153
8	H	0.153
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

	x	y	z	Total
	0.202	1.711	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	7.956	-0.297	0.000
y	-0.297	10.301	0.000
z	0.000	0.000	9.063

<r²>	126.164
(<r²>)^1/2	11.232

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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