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	hartrees
Energy at 0K	-515.686358
Energy at 298.15K	-515.695002
Nuclear repulsion energy	161.297819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	2945	54.34
2	A'	3252	2936	24.37
3	A'	3204	2893	12.25
4	A'	3186	2876	35.65
5	A'	2682	2421	53.13
6	A'	1668	1506	7.35
7	A'	1655	1494	2.92
8	A'	1644	1485	4.83
9	A'	1581	1427	6.54
10	A'	1525	1377	4.84
11	A'	1423	1285	45.75
12	A'	1241	1121	9.28
13	A'	1121	1012	0.35
14	A'	1012	913	2.02
15	A'	894	807	9.40
16	A'	745	673	10.33
17	A'	375	339	2.03
18	A'	242	219	4.11
19	A"	3318	2996	26.70
20	A"	3260	2944	54.65
21	A"	3234	2920	0.02
22	A"	1657	1496	9.17
23	A"	1459	1317	0.00
24	A"	1382	1248	0.16
25	A"	1186	1071	1.57
26	A"	965	871	0.01
27	A"	830	749	4.24
28	A"	252	227	0.10
29	A"	172	155	27.70
30	A"	110	99	7.96

Atom	x (Å)	y (Å)	z (Å)
H1	3.122	-0.916	0.000
H2	2.646	0.524	0.877
H3	2.646	0.524	-0.877
C4	2.434	-0.078	0.000
H5	0.804	-1.188	0.871
H6	0.804	-1.188	-0.871
C7	0.982	-0.566	0.000
H8	0.124	1.212	0.880
H9	0.124	1.212	-0.880
C10	0.000	0.600	0.000
H11	-2.431	1.118	0.000
S12	-1.771	-0.065	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7520	1.7520	1.0839	2.4905	2.4905	2.1680	3.7800	3.7800	3.4704	5.9136	4.9664
H2	1.7520		1.7545	1.0848	2.5146	3.0626	2.1745	2.6141	3.1501	2.7890	5.1867	4.5423
H3	1.7520	1.7545		1.0848	3.0626	2.5146	2.1745	3.1501	2.6141	2.7890	5.1867	4.5423
C4	1.0839	1.0848	1.0848		2.1558	2.1558	1.5323	2.7885	2.7885	2.5271	5.0103	4.2058
H5	2.4905	2.5146	3.0626	2.1558		1.7418	1.0845	2.4944	3.0478	2.1452	4.0673	2.9414
H6	2.4905	3.0626	2.5146	2.1558	1.7418		1.0845	3.0478	2.4944	2.1452	4.0673	2.9414
C7	2.1680	2.1745	2.1745	1.5323	1.0845	1.0845		2.1620	2.1620	1.5249	3.8062	2.7986
H8	3.7800	2.6141	3.1501	2.7885	2.4944	3.0478	2.1620		1.7608	1.0795	2.7045	2.4496
H9	3.7800	3.1501	2.6141	2.7885	3.0478	2.4944	2.1620	1.7608		1.0795	2.7045	2.4496
C10	3.4704	2.7890	2.7890	2.5271	2.1452	2.1452	1.5249	1.0795	1.0795		2.4856	1.8921
H11	5.9136	5.1867	5.1867	5.0103	4.0673	4.0673	3.8062	2.7045	2.7045	2.4856		1.3548
S12	4.9664	4.5423	4.5423	4.2058	2.9414	2.9414	2.7986	2.4496	2.4496	1.8921	1.3548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.772	H1	C4	H3	107.772
H1	C4	C7	110.757	H2	C4	H3	107.935
H2	C4	C7	111.225	H3	C4	C7	111.225
C4	C7	H5	109.760	C4	C7	H6	109.760
C4	C7	C10	111.502	H5	C7	H6	106.844
H5	C7	C10	109.430	H6	C7	C10	109.430
C7	C10	H8	111.070	C7	C10	H9	111.070
C7	C10	S12	109.508	H8	C10	H9	109.291
H8	C10	S12	107.897	H9	C10	S12	107.897
C10	S12	H11	98.554

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

using model chemistry: HF/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	CHELPG
1	H	0.164	0.079
2	H	0.154	0.072
3	H	0.154	0.072
4	C	-0.453	-0.330
5	H	0.178	-0.003
6	H	0.178	-0.003
7	C	-0.302	0.233
8	H	0.195	0.050
9	H	0.195	0.050
10	C	-0.530	0.017
11	H	0.038	0.235
12	S	0.028	-0.473

	x	y	z	Total
	1.645	1.578	0.000	2.280
CHELPG	1.570	1.585	0.000	2.230
AIM
ESP

	x	y	z
x	9.178	-0.209	0.000
y	-0.209	6.414	0.000
z	0.000	0.000	5.421

<r²>	161.760
(<r²>)^1/2	12.718

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

using model chemistry: HF/6-31G

States and conformations

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