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	hartrees
Energy at 0K	-517.265973
Energy at 298.15K	-517.274258
HF Energy	-517.265973
Nuclear repulsion energy	161.693344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3011	40.76
2	A'	3004	2952	52.84
3	A'	2988	2937	9.36
4	A'	2981	2930	32.97
5	A'	2636	2591	20.09
6	A'	1484	1459	5.39
7	A'	1471	1446	1.45
8	A'	1464	1439	2.71
9	A'	1388	1364	2.54
10	A'	1350	1326	4.25
11	A'	1252	1230	38.74
12	A'	1111	1092	4.43
13	A'	1023	1006	0.06
14	A'	920	904	2.29
15	A'	827	812	3.69
16	A'	708	696	2.99
17	A'	346	340	0.67
18	A'	219	215	2.55
19	A"	3066	3014	63.18
20	A"	3052	3000	9.98
21	A"	3024	2972	1.21
22	A"	1475	1450	9.08
23	A"	1303	1280	0.03
24	A"	1222	1201	0.87
25	A"	1051	1033	3.09
26	A"	858	843	0.02
27	A"	743	730	3.41
28	A"	226	222	0.13
29	A"	154	151	14.99
30	A"	97	96	5.68

Atom	x (Å)	y (Å)	z (Å)
H1	3.088	-1.047	0.000
H2	2.655	0.429	0.889
H3	2.655	0.429	-0.889
C4	2.420	-0.175	0.000
H5	0.741	-1.234	0.883
H6	0.741	-1.234	-0.883
C7	0.947	-0.610	0.000
H8	0.173	1.213	0.892
H9	0.173	1.213	-0.892
C10	0.000	0.595	0.000
H11	-2.329	1.232	0.000
S12	-1.756	0.008	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7762	1.7762	1.0986	2.5145	2.5145	2.1850	3.7941	3.7941	3.4973	5.8766	4.9578
H2	1.7762		1.7771	1.0998	2.5358	3.0936	2.1884	2.6028	3.1535	2.8051	5.1260	4.5199
H3	1.7762	1.7771		1.0998	3.0936	2.5358	2.1884	3.1535	2.6028	2.8051	5.1260	4.5199
C4	1.0986	1.0998	1.0998		2.1727	2.1727	1.5361	2.7869	2.7869	2.5394	4.9527	4.1802
H5	2.5145	2.5358	3.0936	2.1727		1.7669	1.1007	2.5114	3.0756	2.1622	4.0356	2.9258
H6	2.5145	3.0936	2.5358	2.1727	1.7669		1.1007	3.0756	2.5114	2.1622	4.0356	2.9258
C7	2.1850	2.1884	2.1884	1.5361	1.1007	1.1007		2.1719	2.1719	1.5330	3.7584	2.7731
H8	3.7941	2.6028	3.1535	2.7869	2.5114	3.0756	2.1719		1.7839	1.0985	2.6563	2.4431
H9	3.7941	3.1535	2.6028	2.7869	3.0756	2.5114	2.1719	1.7839		1.0985	2.6563	2.4431
C10	3.4973	2.8051	2.8051	2.5394	2.1622	2.1622	1.5330	1.0985	1.0985		2.4143	1.8517
H11	5.8766	5.1260	5.1260	4.9527	4.0356	4.0356	3.7584	2.6563	2.6563	2.4143		1.3512
S12	4.9578	4.5199	4.5199	4.1802	2.9258	2.9258	2.7731	2.4431	2.4431	1.8517	1.3512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.713	H1	C4	H3	107.713
H1	C4	C7	111.137	H2	C4	H3	107.742
H2	C4	C7	111.183	H3	C4	C7	111.183
C4	C7	H5	109.828	C4	C7	H6	109.828
C4	C7	C10	111.975	H5	C7	H6	106.619
H5	C7	C10	109.221	H6	C7	C10	109.221
C7	C10	H8	109.955	C7	C10	H9	109.955
C7	C10	S12	109.983	H8	C10	H9	108.319
H8	C10	S12	109.300	H9	C10	S12	109.300
C10	S12	H11	97.250

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

using model chemistry: B97D3/6-31+G**

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	0.160
2	H	0.154
3	H	0.154
4	C	-0.567
5	H	0.165
6	H	0.165
7	C	-0.131
8	H	0.182
9	H	0.182
10	C	-0.454
11	H	0.066
12	S	-0.076

	x	y	z	Total
	1.395	1.151	0.000	1.808
CHELPG
AIM
ESP

	x	y	z
x	10.555	-0.154	0.000
y	-0.154	7.630	0.000
z	0.000	0.000	7.426

<r²>	160.086
(<r²>)^1/2	12.653

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

using model chemistry: B97D3/6-31+G**

States and conformations

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