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	hartrees
Energy at 0K	-129.217625
Energy at 298.15K	-129.226080
Nuclear repulsion energy	111.953068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3031	39.47
2	A'	3125	3004	80.79
3	A'	3093	2973	2.22
4	A'	3036	2918	40.85
5	A'	2495	2398	34.69
6	A'	1525	1466	10.44
7	A'	1517	1458	22.23
8	A'	1445	1389	9.19
9	A'	1312	1261	13.83
10	A'	1202	1156	7.95
11	A'	1122	1079	39.59
12	A'	900	866	3.96
13	A'	842	810	9.71
14	A'	570	548	10.90
15	A'	408	392	0.28
16	A'	330	318	0.67
17	A'	256	246	0.01
18	A"	3147	3025	27.48
19	A"	3113	2992	1.10
20	A"	3031	2913	20.10
21	A"	1511	1452	5.40
22	A"	1506	1447	1.45
23	A"	1429	1373	17.80
24	A"	1347	1295	1.03
25	A"	1156	1111	4.88
26	A"	972	935	0.11
27	A"	952	915	4.28
28	A"	316	304	2.49
29	A"	225	217	0.21
30	A"	208	200	21.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
S2	-1.887	0.040	0.000
H3	0.009	1.508	0.000
H4	-1.768	-1.336	0.000
C5	0.668	-0.115	1.281
C6	0.668	-0.115	-1.281
H7	0.629	-1.212	1.323
H8	0.629	-1.212	-1.323
H9	1.726	0.185	1.306
H10	0.175	0.279	2.177
H11	0.175	0.279	-2.177
H12	1.726	0.185	-1.306

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9231	1.0966	2.4855	1.5381	1.5381	2.1860	2.1860	2.1766	2.1879	2.1879	2.1766
S2	1.9231		2.3979	1.3807	2.8628	2.8628	3.1059	3.1059	3.8448	3.0080	3.0080	3.8448
H3	1.0966	2.3979		3.3532	2.1702	2.1702	3.0870	3.0870	2.5307	2.5054	2.5054	2.5307
H4	2.4855	1.3807	3.3532		3.0115	3.0115	2.7407	2.7407	4.0286	3.3349	3.3349	4.0286
C5	1.5381	2.8628	2.1702	3.0115		2.5629	1.0983	2.8258	1.0998	1.0953	3.5153	2.8117
C6	1.5381	2.8628	2.1702	3.0115	2.5629		2.8258	1.0983	2.8117	3.5153	1.0953	1.0998
H7	2.1860	3.1059	3.0870	2.7407	1.0983	2.8258		2.6450	1.7761	1.7768	3.8305	3.1726
H8	2.1860	3.1059	3.0870	2.7407	2.8258	1.0983	2.6450		3.1726	3.8305	1.7768	1.7761
H9	2.1766	3.8448	2.5307	4.0286	1.0998	2.8117	1.7761	3.1726		1.7809	3.8140	2.6128
H10	2.1879	3.0080	2.5054	3.3349	1.0953	3.5153	1.7768	3.8305	1.7809		4.3536	3.8140
H11	2.1879	3.0080	2.5054	3.3349	3.5153	1.0953	3.8305	1.7768	3.8140	4.3536		1.7809
H12	2.1766	3.8448	2.5307	4.0286	2.8117	1.0998	3.1726	1.7761	2.6128	3.8140	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.196	C1	C5	H7	110.929
C1	C5	H9	110.094	C1	C5	H10	111.254
C1	C6	H8	110.929	C1	C6	H11	111.254
C1	C6	H12	110.094	S2	C1	H3	101.609
S2	C1	C5	111.121	S2	C1	C6	111.121
H3	C1	C5	109.781	H3	C1	C6	109.781
C5	C1	C6	112.850	H7	C5	H9	107.811
H7	C5	H10	108.192	H8	C6	H11	108.192
H8	C6	H12	107.811	H9	C5	H10	108.452
H11	C6	H12	108.452

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

using model chemistry: B3LYP/LANL2DZ

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	-0.351
2	S	-0.037
3	H	0.242
4	H	0.064
5	C	-0.576
6	C	-0.576
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.225
11	H	0.225
12	H	0.196

	x	y	z	Total
	2.051	-0.598	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	8.688	0.343	0.000
y	0.343	6.557	0.000
z	0.000	0.000	5.703

<r²>	102.681
(<r²>)^1/2	10.133

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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