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	hartrees
Energy at 0K	-129.214786
Energy at 298.15K	-129.223122
Nuclear repulsion energy	109.332279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3009	52.91
2	A'	3087	2967	37.61
3	A'	3055	2937	15.05
4	A'	3036	2918	35.11
5	A'	2497	2400	44.24
6	A'	1532	1473	11.98
7	A'	1521	1462	3.30
8	A'	1502	1444	2.73
9	A'	1436	1381	12.34
10	A'	1384	1330	4.45
11	A'	1294	1244	22.83
12	A'	1146	1102	10.36
13	A'	1060	1018	0.64
14	A'	938	902	5.27
15	A'	827	795	5.00
16	A'	690	663	5.47
17	A'	343	330	1.26
18	A'	221	213	3.41
19	A"	3162	3039	61.82
20	A"	3128	3006	47.61
21	A"	3098	2978	0.57
22	A"	1523	1464	13.22
23	A"	1327	1276	0.07
24	A"	1256	1208	0.08
25	A"	1073	1032	2.60
26	A"	882	847	0.02
27	A"	771	741	10.27
28	A"	230	221	0.27
29	A"	166	160	24.83
30	A"	97	93	4.88

Atom	x (Å)	y (Å)	z (Å)
H1	-1.528	2.296	0.000
H2	-2.005	0.836	0.888
H3	-2.005	0.836	-0.888
C4	-1.471	1.200	0.000
H5	0.517	1.129	0.883
H6	0.517	1.129	-0.883
C7	0.000	0.728	0.000
H8	-0.366	-1.229	0.893
H9	-0.366	-1.229	-0.893
C10	0.103	-0.805	0.000
H11	1.756	-2.672	0.000
S12	1.949	-1.305	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7745	1.7745	1.0974	2.5141	2.5141	2.1887	3.8174	3.8174	3.5038	5.9553	5.0052
H2	1.7745		1.7764	1.0984	2.5389	3.0957	2.1958	2.6363	3.1819	2.8155	5.2196	4.5832
H3	1.7745	1.7764		1.0984	3.0957	2.5389	2.1958	3.1819	2.6363	2.8155	5.2196	4.5832
C4	1.0974	1.0984	1.0984		2.1765	2.1765	1.5451	2.8142	2.8142	2.5495	5.0410	4.2393
H5	2.5141	2.5389	3.0957	2.1765		1.7661	1.0986	2.5179	3.0815	2.1660	4.0944	2.9589
H6	2.5141	3.0957	2.5389	2.1765	1.7661		1.0986	3.0815	2.5179	2.1660	4.0944	2.9589
C7	2.1887	2.1958	2.1958	1.5451	1.0986	1.0986		2.1828	2.1828	1.5372	3.8274	2.8165
H8	3.8174	2.6363	3.1819	2.8142	2.5179	3.0815	2.1828		1.7868	1.0946	2.7178	2.4825
H9	3.8174	3.1819	2.6363	2.8142	3.0815	2.5179	2.1828	1.7868		1.0946	2.7178	2.4825
C10	3.5038	2.8155	2.8155	2.5495	2.1660	2.1660	1.5372	1.0946	1.0946		2.4937	1.9120
H11	5.9553	5.2196	5.2196	5.0410	4.0944	4.0944	3.8274	2.7178	2.7178	2.4937		1.3803
S12	5.0052	4.5832	4.5832	4.2393	2.9589	2.9589	2.8165	2.4825	2.4825	1.9120	1.3803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.828	H1	C4	H3	107.828
H1	C4	C7	110.703	H2	C4	H3	107.926
H2	C4	C7	111.205	H3	C4	C7	111.205
C4	C7	H5	109.671	C4	C7	H6	109.671
C4	C7	C10	111.613	H5	C7	H6	106.986
H5	C7	C10	109.394	H6	C7	C10	109.394
C7	C10	H8	110.955	C7	C10	H9	110.955
C7	C10	S12	109.007	H8	C10	H9	109.403
H8	C10	S12	108.219	H9	C10	S12	108.219
C10	S12	H11	97.157

All results from a given calculation for C₃H₇SH (1-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	H	0.208
2	H	0.195
3	H	0.195
4	C	-0.627
5	H	0.201
6	H	0.201
7	C	-0.267
8	H	0.234
9	H	0.234
10	C	-0.596
11	H	0.074
12	S	-0.053

	x	y	z	Total
	-1.997	-0.237	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	8.394	-1.422	0.000
y	-1.422	7.668	0.000
z	0.000	0.000	4.735

<r²>	121.446
(<r²>)^1/2	11.020

All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)