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	hartrees
Energy at 0K	-517.397130
Energy at 298.15K	-517.405541
HF Energy	-517.397130
Nuclear repulsion energy	162.128546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2989	35.27
2	A'	3055	2949	38.22
3	A'	3032	2927	12.90
4	A'	3027	2922	20.17
5	A'	2663	2571	10.19
6	A'	1513	1461	6.65
7	A'	1499	1447	0.65
8	A'	1492	1441	2.79
9	A'	1419	1370	3.12
10	A'	1381	1333	2.55
11	A'	1277	1233	32.22
12	A'	1133	1094	4.65
13	A'	1040	1004	0.02
14	A'	937	905	1.38
15	A'	844	815	3.56
16	A'	722	697	2.71
17	A'	351	339	0.62
18	A'	222	215	2.30
19	A"	3108	3001	40.19
20	A"	3088	2981	23.07
21	A"	3058	2952	1.08
22	A"	1501	1449	8.98
23	A"	1331	1285	0.06
24	A"	1248	1205	0.63
25	A"	1067	1030	2.91
26	A"	874	844	0.01
27	A"	758	732	3.00
28	A"	230	222	0.40
29	A"	178	172	16.62
30	A"	102	99	3.79

Atom	x (Å)	y (Å)	z (Å)
H1	2.940	-1.249	0.000
H2	2.635	0.249	0.884
H3	2.635	0.249	-0.884
C4	2.350	-0.329	0.000
H5	0.587	-1.231	0.879
H6	0.587	-1.231	-0.879
C7	0.854	-0.636	0.000
H8	0.240	1.230	0.886
H9	0.240	1.230	-0.886
C10	0.000	0.627	0.000
H11	-2.252	1.073	0.000
S12	-1.677	0.107	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7655	1.7655	1.0926	2.5118	2.5118	2.1744	3.7715	3.7715	3.4877	5.6874	4.8124
H2	1.7655		1.7679	1.0939	2.5260	3.0803	2.1759	2.5883	3.1355	2.8046	5.0335	4.4038
H3	1.7655	1.7679		1.0939	3.0803	2.5260	2.1759	3.1355	2.5883	2.8046	5.0335	4.4038
C4	1.0926	1.0939	1.0939		2.1661	2.1661	1.5271	2.7696	2.7696	2.5372	4.8106	4.0507
H5	2.5118	2.5260	3.0803	2.1661		1.7578	1.0943	2.4858	3.0485	2.1378	3.7605	2.7732
H6	2.5118	3.0803	2.5260	2.1661	1.7578		1.0943	3.0485	2.4858	2.1378	3.7605	2.7732
C7	2.1744	2.1759	2.1759	1.5271	1.0943	1.0943		2.1554	2.1554	1.5248	3.5449	2.6380
H8	3.7715	2.5883	3.1355	2.7696	2.4858	3.0485	2.1554		1.7715	1.0982	2.6488	2.3919
H9	3.7715	3.1355	2.5883	2.7696	3.0485	2.4858	2.1554	1.7715		1.0982	2.6488	2.3919
C10	3.4877	2.8046	2.8046	2.5372	2.1378	2.1378	1.5248	1.0982	1.0982		2.2954	1.7561
H11	5.6874	5.0335	5.0335	4.8106	3.7605	3.7605	3.5449	2.6488	2.6488	2.2954		1.1240
S12	4.8124	4.4038	4.4038	4.0507	2.7732	2.7732	2.6380	2.3919	2.3919	1.7561	1.1240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.701	H1	C4	H3	107.701
H1	C4	C7	111.121	H2	C4	H3	107.820
H2	C4	C7	111.166	H3	C4	C7	111.166
C4	C7	H5	110.355	C4	C7	H6	110.355
C4	C7	C10	112.475	H5	C7	H6	106.869
H5	C7	C10	108.297	H6	C7	C10	108.297
C7	C10	H8	109.442	C7	C10	H9	109.442
C7	C10	S12	106.827	H8	C10	H9	107.528
H8	C10	S12	111.790	H9	C10	S12	111.790
C10	S12	H11	103.501

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

using model chemistry: B3LYP/TZVP

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	0.130
2	H	0.111
3	H	0.111
4	C	-0.356
5	H	0.121
6	H	0.121
7	C	-0.208
8	H	0.137
9	H	0.137
10	C	-0.268
11	H	0.075
12	S	-0.110

	x	y	z	Total
	1.299	1.104	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	10.453	-0.198	0.000
y	-0.198	7.494	0.000
z	0.000	0.000	6.523

<r²>	159.563
(<r²>)^1/2	12.632

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

using model chemistry: B3LYP/TZVP

States and conformations

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