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	hartrees
Energy at 0K	-515.688307
Energy at 298.15K	-515.697090
Nuclear repulsion energy	168.014620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	2972	31.85
2	A'	3271	2954	44.03
3	A'	3245	2930	20.30
4	A'	3190	2880	44.01
5	A'	2666	2407	42.79
6	A'	1661	1499	11.63
7	A'	1655	1494	11.04
8	A'	1591	1437	5.82
9	A'	1425	1287	25.51
10	A'	1321	1192	6.40
11	A'	1227	1107	33.14
12	A'	965	871	5.80
13	A'	902	815	14.23
14	A'	624	564	21.07
15	A'	444	401	0.82
16	A'	364	329	0.51
17	A'	274	248	0.15
18	A"	3287	2967	21.94
19	A"	3247	2932	0.46
20	A"	3184	2875	18.83
21	A"	1645	1485	4.66
22	A"	1643	1484	0.75
23	A"	1574	1421	10.15
24	A"	1486	1342	0.58
25	A"	1239	1119	2.32
26	A"	1062	959	0.16
27	A"	1049	947	2.11
28	A"	343	310	2.98
29	A"	249	224	0.00
30	A"	207	187	30.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.596	0.000
S2	-0.971	-1.041	0.000
H3	-0.800	1.323	0.000
H4	0.089	-1.889	0.000
C5	0.831	0.744	1.270
C6	0.831	0.744	-1.270
H7	1.611	-0.008	1.317
H8	1.611	-0.008	-1.317
H9	1.309	1.719	1.287
H10	0.218	0.650	2.155
H11	0.218	0.650	-2.155
H12	1.309	1.719	-1.287

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9037	1.0810	2.4863	1.5250	1.5250	2.1665	2.1665	2.1519	2.1670	2.1670	2.1519
S2	1.9037		2.3702	1.3570	2.8372	2.8372	3.0773	3.0773	3.8045	2.9864	2.9864	3.8045
H3	1.0810	2.3702		3.3322	2.1469	2.1469	3.0527	3.0527	2.5024	2.4770	2.4770	2.5024
H4	2.4863	1.3570	3.3322		3.0160	3.0160	2.7548	2.7548	4.0201	3.3325	3.3325	4.0201
C5	1.5250	2.8372	2.1469	3.0160		2.5398	1.0845	2.8043	1.0857	1.0813	3.4811	2.7779
C6	1.5250	2.8372	2.1469	3.0160	2.5398		2.8043	1.0845	2.7779	3.4811	1.0813	1.0857
H7	2.1665	3.0773	3.0527	2.7548	1.0845	2.8043		2.6331	1.7535	1.7543	3.7984	3.1389
H8	2.1665	3.0773	3.0527	2.7548	2.8043	1.0845	2.6331		3.1389	3.7984	1.7543	1.7535
H9	2.1519	3.8045	2.5024	4.0201	1.0857	2.7779	1.7535	3.1389		1.7573	3.7662	2.5742
H10	2.1670	2.9864	2.4770	3.3325	1.0813	3.4811	1.7543	3.7984	1.7573		4.3108	3.7662
H11	2.1670	2.9864	2.4770	3.3325	3.4811	1.0813	3.7984	1.7543	3.7662	4.3108		1.7573
H12	2.1519	3.8045	2.5024	4.0201	2.7779	1.0857	3.1389	1.7535	2.5742	3.7662	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	97.968	C1	C5	H7	111.125
C1	C5	H9	109.888	C1	C5	H10	111.359
C1	C6	H8	111.125	C1	C6	H11	111.359
C1	C6	H12	109.888	S2	C1	H3	101.566
S2	C1	C5	111.203	S2	C1	C6	111.203
H3	C1	C5	109.766	H3	C1	C6	109.766
C5	C1	C6	112.764	H7	C5	H9	107.799
H7	C5	H10	108.185	H8	C6	H11	108.185
H8	C6	H12	107.799	H9	C5	H10	108.370
H11	C6	H12	108.370

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.415	0.286
2	S	0.023	-0.466
3	H	0.211	0.082
4	H	0.035	0.217
5	C	-0.428	-0.258
6	C	-0.428	-0.258
7	H	0.157	0.078
8	H	0.157	0.078
9	H	0.162	0.063
10	H	0.182	0.058
11	H	0.182	0.058
12	H	0.162	0.063

	x	y	z	Total
	2.061	1.293	0.000	2.433
CHELPG	2.011	1.256	0.000	2.371
AIM
ESP

	x	y	z
x	6.938	0.897	0.000
y	0.897	8.040	0.000
z	0.000	0.000	5.910

<r²>	128.565
(<r²>)^1/2	11.339

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

using model chemistry: HF/6-31G

States and conformations

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