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	hartrees
Energy at 0K	-513.276497
Energy at 298.15K	-513.285229
Nuclear repulsion energy	162.775877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2942	38.69
2	A'	3235	2920	29.17
3	A'	3216	2903	5.30
4	A'	3196	2885	23.56
5	A'	2888	2607	18.17
6	A'	1675	1512	7.60
7	A'	1662	1500	2.37
8	A'	1650	1490	5.12
9	A'	1576	1423	7.76
10	A'	1509	1362	2.85
11	A'	1430	1291	24.32
12	A'	1232	1112	11.10
13	A'	1073	968	0.76
14	A'	1036	935	1.38
15	A'	901	813	3.06
16	A'	783	706	3.57
17	A'	381	344	0.81
18	A'	250	225	2.37
19	A"	3291	2970	35.56
20	A"	3262	2944	21.83
21	A"	3240	2924	1.50
22	A"	1673	1510	9.41
23	A"	1469	1326	0.00
24	A"	1383	1249	0.19
25	A"	1194	1078	2.43
26	A"	965	871	0.01
27	A"	822	742	5.33
28	A"	258	233	0.48
29	A"	202	182	21.87
30	A"	114	103	4.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.063	-1.067	0.000
H2	2.635	0.392	0.879
H3	2.635	0.392	-0.879
C4	2.411	-0.202	0.000
H5	0.728	-1.242	0.875
H6	0.728	-1.242	-0.875
C7	0.932	-0.636	0.000
H8	0.187	1.191	0.880
H9	0.187	1.191	-0.880
C10	0.000	0.591	0.000
H11	-2.314	1.238	0.000
S12	-1.744	0.039	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7565	1.7565	1.0840	2.5005	2.5005	2.1744	3.7618	3.7618	3.4835	5.8506	4.9332
H2	1.7565		1.7587	1.0845	2.5114	3.0637	2.1748	2.5760	3.1194	2.7853	5.0975	4.4808
H3	1.7565	1.7587		1.0845	3.0637	2.5114	2.1748	3.1194	2.5760	2.7853	5.0975	4.4808
C4	1.0840	1.0845	1.0845		2.1633	2.1633	1.5408	2.7679	2.7679	2.5377	4.9391	4.1618
H5	2.5005	2.5114	3.0637	2.1633		1.7506	1.0840	2.4921	3.0482	2.1575	4.0206	2.9182
H6	2.5005	3.0637	2.5114	2.1633	1.7506		1.0840	3.0482	2.4921	2.1575	4.0206	2.9182
C7	2.1744	2.1748	2.1748	1.5408	1.0840	1.0840		2.1605	2.1605	1.5410	3.7482	2.7602
H8	3.7618	2.5760	3.1194	2.7679	2.4921	3.0482	2.1605		1.7599	1.0812	2.6512	2.4143
H9	3.7618	3.1194	2.5760	2.7679	3.0482	2.4921	2.1605	1.7599		1.0812	2.6512	2.4143
C10	3.4835	2.7853	2.7853	2.5377	2.1575	2.1575	1.5410	1.0812	1.0812		2.4026	1.8294
H11	5.8506	5.0975	5.0975	4.9391	4.0206	4.0206	3.7482	2.6512	2.6512	2.4026		1.3274
S12	4.9332	4.4808	4.4808	4.1618	2.9182	2.9182	2.7602	2.4143	2.4143	1.8294	1.3274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.194	H1	C4	H3	108.194
H1	C4	C7	110.666	H2	C4	H3	108.354
H2	C4	C7	110.670	H3	C4	C7	110.670
C4	C7	H5	109.788	C4	C7	H6	109.788
C4	C7	C10	110.869	H5	C7	H6	107.704
H5	C7	C10	109.315	H6	C7	C10	109.315
C7	C10	H8	109.719	C7	C10	H9	109.719
C7	C10	S12	109.663	H8	C10	H9	108.951
H8	C10	S12	109.386	H9	C10	S12	109.386
C10	S12	H11	97.857

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

using model chemistry: HF/3-21G*

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	0.210	0.109
2	H	0.203	0.117
3	H	0.203	0.117
4	C	-0.581	-0.468
5	H	0.228	0.011
6	H	0.228	0.011
7	C	-0.452	0.258
8	H	0.235	0.090
9	H	0.235	0.090
10	C	-0.571	-0.162
11	H	0.115	0.216
12	S	-0.054	-0.387

	x	y	z	Total
	1.407	1.178	0.000	1.835
CHELPG	1.377	1.191	0.000	1.821
AIM
ESP

	x	y	z
x	8.410	-0.367	0.000
y	-0.367	6.139	0.000
z	0.000	0.000	5.255

<r²>	158.662
(<r²>)^1/2	12.596

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

using model chemistry: HF/3-21G*

States and conformations

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