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	hartrees
Energy at 0K	-515.695447
Energy at 298.15K	-515.704089
Nuclear repulsion energy	161.243017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2953	81.02
2	A'	3267	2942	34.81
3	A'	3223	2902	20.32
4	A'	3192	2874	53.15
5	A'	2666	2401	37.77
6	A'	1659	1494	7.74
7	A'	1647	1483	4.41
8	A'	1638	1475	3.20
9	A'	1567	1411	7.23
10	A'	1521	1369	6.19
11	A'	1423	1281	32.92
12	A'	1239	1115	10.09
13	A'	1131	1018	0.10
14	A'	1012	911	0.82
15	A'	900	810	8.94
16	A'	740	666	9.77
17	A'	371	334	2.04
18	A'	242	218	3.53
19	A"	3339	3006	51.35
20	A"	3282	2955	78.18
21	A"	3259	2934	1.94
22	A"	1648	1484	11.05
23	A"	1448	1304	0.01
24	A"	1374	1237	0.17
25	A"	1182	1064	1.43
26	A"	958	863	0.03
27	A"	830	747	4.92
28	A"	250	225	0.44
29	A"	183	165	28.93
30	A"	109	98	6.06

Atom	x (Å)	y (Å)	z (Å)
H1	3.111	-0.958	0.000
H2	2.658	0.491	0.878
H3	2.658	0.491	-0.878
C4	2.438	-0.108	0.000
H5	0.788	-1.196	0.871
H6	0.788	-1.196	-0.871
C7	0.973	-0.578	0.000
H8	0.135	1.216	0.880
H9	0.135	1.216	-0.880
C10	0.000	0.606	0.000
H11	-2.426	1.137	0.000
S12	-1.769	-0.045	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7535	1.7535	1.0844	2.4928	2.4928	2.1718	3.7893	3.7893	3.4823	5.9207	4.9652
H2	1.7535		1.7557	1.0853	2.5182	3.0661	2.1797	2.6251	3.1593	2.8015	5.1999	4.5451
H3	1.7535	1.7557		1.0853	3.0661	2.5182	2.1797	3.1593	2.6251	2.8015	5.1999	4.5451
C4	1.0844	1.0853	1.0853		2.1595	2.1595	1.5379	2.7982	2.7982	2.5401	5.0209	4.2073
H5	2.4928	2.5182	3.0661	2.1595		1.7429	1.0842	2.4984	3.0512	2.1509	4.0660	2.9363
H6	2.4928	3.0661	2.5182	2.1595	1.7429		1.0842	3.0512	2.4984	2.1509	4.0660	2.9363
C7	2.1718	2.1797	2.1797	1.5379	1.0842	1.0842		2.1665	2.1665	1.5323	3.8074	2.7935
H8	3.7893	2.6251	3.1593	2.7982	2.4984	3.0512	2.1665		1.7601	1.0792	2.7096	2.4477
H9	3.7893	3.1593	2.6251	2.7982	3.0512	2.4984	2.1665	1.7601		1.0792	2.7096	2.4477
C10	3.4823	2.8015	2.8015	2.5401	2.1509	2.1509	1.5323	1.0792	1.0792		2.4838	1.8853
H11	5.9207	5.1999	5.1999	5.0209	4.0660	4.0660	3.8074	2.7096	2.7096	2.4838		1.3526
S12	4.9652	4.5451	4.5451	4.2073	2.9363	2.9363	2.7935	2.4477	2.4477	1.8853	1.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.838	H1	C4	H3	107.838
H1	C4	C7	110.640	H2	C4	H3	107.959
H2	C4	C7	111.210	H3	C4	C7	111.210
C4	C7	H5	109.668	C4	C7	H6	109.668
C4	C7	C10	111.649	H5	C7	H6	106.972
H5	C7	C10	109.384	H6	C7	C10	109.384
C7	C10	H8	110.924	C7	C10	H9	110.924
C7	C10	S12	109.211	H8	C10	H9	109.267
H8	C10	S12	108.217	H9	C10	S12	108.217
C10	S12	H11	98.860

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

using model chemistry: HF/SDD

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	0.189
2	H	0.172
3	H	0.172
4	C	-0.559
5	H	0.181
6	H	0.181
7	C	-0.224
8	H	0.214
9	H	0.214
10	C	-0.556
11	H	0.071
12	S	-0.055

	x	y	z	Total
	1.579	1.470	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	9.111	-0.132	0.000
y	-0.132	6.302	0.000
z	0.000	0.000	4.926

<r²>	161.707
(<r²>)^1/2	12.716

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

using model chemistry: HF/SDD

States and conformations

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