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	hartrees
Energy at 0K	-513.501096
Energy at 298.15K	-513.509581
HF Energy	-513.165764
Nuclear repulsion energy	159.762955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3015	25.65
2	A'	3129	2987	17.94
3	A'	3099	2958	6.14
4	A'	3083	2943	16.85
5	A'	2466	2354	35.30
6	A'	1606	1533	5.48
7	A'	1593	1521	2.32
8	A'	1573	1501	3.81
9	A'	1495	1427	5.95
10	A'	1430	1365	2.97
11	A'	1332	1272	31.73
12	A'	1162	1109	8.20
13	A'	1035	988	0.91
14	A'	947	904	2.57
15	A'	824	787	5.57
16	A'	703	671	3.09
17	A'	353	337	0.88
18	A'	228	217	3.18
19	A"	3195	3050	20.42
20	A"	3161	3017	26.11
21	A"	3137	2994	0.03
22	A"	1603	1530	7.86
23	A"	1397	1334	0.00
24	A"	1318	1258	0.12
25	A"	1117	1066	1.78
26	A"	907	866	0.01
27	A"	781	746	5.07
28	A"	256	244	0.10
29	A"	169	161	24.00
30	A"	110	105	6.03

Atom	x (Å)	y (Å)	z (Å)
H1	3.157	-0.890	0.000
H2	2.644	0.560	0.889
H3	2.644	0.560	-0.889
C4	2.454	-0.051	0.000
H5	0.815	-1.187	0.885
H6	0.815	-1.187	-0.885
C7	0.991	-0.565	0.000
H8	0.129	1.224	0.895
H9	0.129	1.224	-0.895
C10	0.000	0.612	0.000
H11	-2.433	1.123	0.000
S12	-1.786	-0.088	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7771	1.7771	1.0951	2.5215	2.5215	2.1907	3.8008	3.8008	3.4967	5.9425	5.0077
H2	1.7771		1.7780	1.0955	2.5293	3.0895	2.1885	2.6016	3.1544	2.7900	5.1854	4.5643
H3	1.7771	1.7780		1.0955	3.0895	2.5293	2.1885	3.1544	2.6016	2.7900	5.1854	4.5643
C4	1.0951	1.0955	1.0955		2.1816	2.1816	1.5507	2.7990	2.7990	2.5420	5.0265	4.2398
H5	2.5215	2.5293	3.0895	2.1816		1.7704	1.0958	2.5067	3.0744	2.1641	4.0832	2.9587
H6	2.5215	3.0895	2.5293	2.1816	1.7704		1.0958	3.0744	2.5067	2.1641	4.0832	2.9587
C7	2.1907	2.1885	2.1885	1.5507	1.0958	1.0958		2.1787	2.1787	1.5389	3.8181	2.8173
H8	3.8008	2.6016	3.1544	2.7990	2.5067	3.0744	2.1787		1.7897	1.0918	2.7158	2.4874
H9	3.8008	3.1544	2.6016	2.7990	3.0744	2.5067	2.1787	1.7897		1.0918	2.7158	2.4874
C10	3.4967	2.7900	2.7900	2.5420	2.1641	2.1641	1.5389	1.0918	1.0918		2.4865	1.9179
H11	5.9425	5.1854	5.1854	5.0265	4.0832	4.0832	3.8181	2.7158	2.7158	2.4865		1.3737
S12	5.0077	4.5643	4.5643	4.2398	2.9587	2.9587	2.8173	2.4874	2.4874	1.9179	1.3737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.435	H1	C4	H3	108.435
H1	C4	C7	110.599	H2	C4	H3	108.482
H2	C4	C7	110.410	H3	C4	C7	110.410
C4	C7	H5	109.849	C4	C7	H6	109.849
C4	C7	C10	110.724	H5	C7	H6	107.770
H5	C7	C10	109.297	H6	C7	C10	109.297
C7	C10	H8	110.672	C7	C10	H9	110.672
C7	C10	S12	108.679	H8	C10	H9	110.092
H8	C10	S12	108.325	H9	C10	S12	108.325
C10	S12	H11	96.729

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.191	0.112
2	H	0.183	0.116
3	H	0.183	0.116
4	C	-0.527	-0.437
5	H	0.205	0.051
6	H	0.205	0.051
7	C	-0.385	0.132
8	H	0.217	0.131
9	H	0.217	0.131
10	C	-0.569	-0.237
11	H	0.064	0.219
12	S	0.016	-0.385

	x	y	z	Total
	1.387	1.441	0.000	2.000
CHELPG
AIM
ESP	1.420	1.495	0.000	2.062

	x	y	z
x	8.809	-0.234	0.000
y	-0.234	6.238	0.000
z	0.000	0.000	4.994

<r²>	163.972
(<r²>)^1/2	12.805

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

using model chemistry: MP2/3-21G

States and conformations

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