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	hartrees
Energy at 0K	-515.850941
Energy at 298.15K	-515.859651
HF Energy	-515.850941
Nuclear repulsion energy	163.534536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	2919	54.44
2	A'	3195	2896	38.36
3	A'	3165	2869	11.53
4	A'	3156	2861	34.42
5	A'	2854	2587	6.08
6	A'	1628	1475	4.64
7	A'	1614	1463	0.94
8	A'	1610	1459	3.43
9	A'	1539	1395	0.94
10	A'	1504	1363	3.38
11	A'	1388	1258	30.66
12	A'	1219	1105	4.08
13	A'	1107	1003	0.05
14	A'	1011	917	0.26
15	A'	920	834	3.62
16	A'	786	713	3.36
17	A'	377	342	0.57
18	A'	243	220	2.14
19	A"	3245	2942	46.33
20	A"	3215	2914	41.36
21	A"	3187	2889	0.48
22	A"	1615	1463	6.85
23	A"	1432	1298	0.06
24	A"	1351	1225	0.58
25	A"	1156	1048	2.02
26	A"	936	848	0.02
27	A"	802	727	2.10
28	A"	259	235	0.35
29	A"	203	184	16.01
30	A"	110	100	4.03

Atom	x (Å)	y (Å)	z (Å)
H1	3.047	-1.088	0.000
H2	2.649	0.373	0.876
H3	2.649	0.373	-0.876
C4	2.404	-0.217	0.000
H5	0.723	-1.233	0.869
H6	0.723	-1.233	-0.869
C7	0.933	-0.620	0.000
H8	0.173	1.195	0.876
H9	0.173	1.195	-0.876
C10	0.000	0.587	0.000
H11	-2.329	1.230	0.000
S12	-1.739	0.043	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7496	1.7496	1.0829	2.4849	2.4849	2.1653	3.7733	3.7733	3.4769	5.8540	4.9178
H2	1.7496		1.7515	1.0839	2.5076	3.0550	2.1675	2.6083	3.1419	2.7978	5.1260	4.4866
H3	1.7496	1.7515		1.0839	3.0550	2.5076	2.1675	3.1419	2.6083	2.7978	5.1260	4.4866
C4	1.0829	1.0839	1.0839		2.1479	2.1479	1.5255	2.7815	2.7815	2.5347	4.9488	4.1513
H5	2.4849	2.5076	3.0550	2.1479		1.7385	1.0842	2.4903	3.0408	2.1432	4.0173	2.9067
H6	2.4849	3.0550	2.5076	2.1479	1.7385		1.0842	3.0408	2.4903	2.1432	4.0173	2.9067
C7	2.1653	2.1675	2.1675	1.5255	1.0842	1.0842		2.1539	2.1539	1.5255	3.7496	2.7529
H8	3.7733	2.6083	3.1419	2.7815	2.4903	3.0408	2.1539		1.7517	1.0803	2.6512	2.3986
H9	3.7733	3.1419	2.6083	2.7815	3.0408	2.4903	2.1539	1.7517		1.0803	2.6512	2.3986
C10	3.4769	2.7978	2.7978	2.5347	2.1432	2.1432	1.5255	1.0803	1.0803		2.4159	1.8225
H11	5.8540	5.1260	5.1260	4.9488	4.0173	4.0173	3.7496	2.6512	2.6512	2.4159		1.3254
S12	4.9178	4.4866	4.4866	4.1513	2.9067	2.9067	2.7529	2.3986	2.3986	1.8225	1.3254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.697	H1	C4	H3	107.697
H1	C4	C7	111.085	H2	C4	H3	107.788
H2	C4	C7	111.202	H3	C4	C7	111.202
C4	C7	H5	109.618	C4	C7	H6	109.618
C4	C7	C10	112.357	H5	C7	H6	106.583
H5	C7	C10	109.248	H6	C7	C10	109.248
C7	C10	H8	110.334	C7	C10	H9	110.334
C7	C10	S12	110.311	H8	C10	H9	108.339
H8	C10	S12	108.734	H9	C10	S12	108.734
C10	S12	H11	99.034

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

using model chemistry: HF/Def2TZVPP

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	0.065
2	H	0.050
3	H	0.050
4	C	-0.187
5	H	0.047
6	H	0.047
7	C	-0.031
8	H	0.060
9	H	0.060
10	C	-0.074
11	H	0.057
12	S	-0.144

	x	y	z	Total
	1.405	1.061	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	10.080	-0.222	0.000
y	-0.222	7.365	0.000
z	0.000	0.000	6.601

<r²>	157.384
(<r²>)^1/2	12.545

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

using model chemistry: HF/Def2TZVPP

States and conformations

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