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	hartrees
Energy at 0K	-517.273498
Energy at 298.15K	-517.281985
Nuclear repulsion energy	166.563489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3027	24.02
2	A'	3114	2996	59.59
3	A'	3085	2968	3.11
4	A'	3039	2924	39.12
5	A'	2494	2399	49.14
6	A'	1548	1490	8.38
7	A'	1540	1482	13.40
8	A'	1467	1411	5.22
9	A'	1310	1260	20.59
10	A'	1218	1172	7.47
11	A'	1129	1086	28.77
12	A'	902	868	4.38
13	A'	830	799	11.47
14	A'	566	544	13.90
15	A'	411	396	0.55
16	A'	335	322	0.64
17	A'	261	251	0.11
18	A"	3143	3023	18.04
19	A"	3101	2983	0.33
20	A"	3034	2919	15.95
21	A"	1532	1474	1.89
22	A"	1528	1470	3.45
23	A"	1451	1396	9.72
24	A"	1370	1318	2.15
25	A"	1158	1114	3.05
26	A"	985	947	0.30
27	A"	968	931	1.92
28	A"	317	305	3.30
29	A"	240	231	0.44
30	A"	190	183	25.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	0.000
S2	-0.971	-1.061	0.000
H3	-0.823	1.329	0.000
H4	0.143	-1.879	0.000
C5	0.829	0.758	1.277
C6	0.829	0.758	-1.277
H7	1.626	0.006	1.321
H8	1.626	0.006	-1.321
H9	1.302	1.748	1.302
H10	0.209	0.649	2.171
H11	0.209	0.649	-2.171
H12	1.302	1.748	-1.302

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9296	1.0953	2.4895	1.5302	1.5302	2.1793	2.1793	2.1668	2.1816	2.1816	2.1668
S2	1.9296		2.3952	1.3823	2.8601	2.8601	3.1033	3.1033	3.8415	3.0053	3.0053	3.8415
H3	1.0953	2.3952		3.3508	2.1645	2.1645	3.0810	3.0810	2.5268	2.4980	2.4980	2.5268
H4	2.4895	1.3823	3.3508		3.0093	3.0093	2.7384	2.7384	4.0247	3.3334	3.3334	4.0247
C5	1.5302	2.8601	2.1645	3.0093		2.5546	1.0969	2.8197	1.0984	1.0934	3.5055	2.8029
C6	1.5302	2.8601	2.1645	3.0093	2.5546		2.8197	1.0969	2.8029	3.5055	1.0934	1.0984
H7	2.1793	3.1033	3.0810	2.7384	1.0969	2.8197		2.6412	1.7724	1.7742	3.8232	3.1649
H8	2.1793	3.1033	3.0810	2.7384	2.8197	1.0969	2.6412		3.1649	3.8232	1.7742	1.7724
H9	2.1668	3.8415	2.5268	4.0247	1.0984	2.8029	1.7724	3.1649		1.7779	3.8033	2.6031
H10	2.1816	3.0053	2.4980	3.3334	1.0934	3.5055	1.7742	3.8232	1.7779		4.3424	3.8033
H11	2.1816	3.0053	2.4980	3.3334	3.5055	1.0934	3.8232	1.7742	3.8033	4.3424		1.7779
H12	2.1668	3.8415	2.5268	4.0247	2.8029	1.0984	3.1649	1.7724	2.6031	3.8033	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.065	C1	C5	H7	111.032
C1	C5	H9	109.956	C1	C5	H10	111.434
C1	C6	H8	111.032	C1	C6	H11	111.434
C1	C6	H12	109.956	S2	C1	H3	101.103
S2	C1	C5	110.991	S2	C1	C6	110.991
H3	C1	C5	109.958	H3	C1	C6	109.958
C5	C1	C6	113.184	H7	C5	H9	107.682
H7	C5	H10	108.194	H8	C6	H11	108.194
H8	C6	H12	107.682	H9	C5	H10	108.423
H11	C6	H12	108.423

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

using model chemistry: B3LYP/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
1	C	-0.323
2	S	-0.005
3	H	0.177
4	H	0.040
5	C	-0.382
6	C	-0.382
7	H	0.138
8	H	0.138
9	H	0.140
10	H	0.159
11	H	0.159
12	H	0.140

	x	y	z	Total
	1.910	1.210	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	7.209	0.982	0.000
y	0.982	8.162	0.000
z	0.000	0.000	6.215

<r²>	129.816
(<r²>)^1/2	11.394

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

using model chemistry: B3LYP/6-31G

States and conformations

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