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	hartrees
Energy at 0K	-517.339445
Energy at 298.15K	-517.347877
Nuclear repulsion energy	161.988101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2996	33.08
2	A'	3064	2944	39.89
3	A'	3045	2926	11.11
4	A'	3041	2921	19.64
5	A'	2688	2582	18.76
6	A'	1523	1464	3.30
7	A'	1508	1449	0.56
8	A'	1502	1443	3.36
9	A'	1427	1371	1.21
10	A'	1386	1332	3.45
11	A'	1280	1230	37.31
12	A'	1137	1092	4.87
13	A'	1047	1006	0.08
14	A'	940	903	1.89
15	A'	850	817	3.38
16	A'	727	699	3.35
17	A'	350	336	0.64
18	A'	223	214	2.44
19	A"	3123	3001	51.25
20	A"	3108	2986	13.60
21	A"	3078	2957	1.84
22	A"	1512	1453	6.44
23	A"	1332	1280	0.01
24	A"	1252	1203	0.32
25	A"	1073	1031	2.46
26	A"	874	840	0.00
27	A"	756	726	3.71
28	A"	235	226	0.65
29	A"	192	185	18.27
30	A"	107	103	3.59

Atom	x (Å)	y (Å)	z (Å)
H1	3.079	-1.051	0.000
H2	2.658	0.421	0.885
H3	2.658	0.421	-0.885
C4	2.418	-0.179	0.000
H5	0.740	-1.230	0.879
H6	0.740	-1.230	-0.879
C7	0.946	-0.607	0.000
H8	0.169	1.212	0.888
H9	0.169	1.212	-0.888
C10	0.000	0.595	0.000
H11	-2.333	1.228	0.000
S12	-1.754	0.010	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7681	1.7681	1.0944	2.5048	2.5048	2.1786	3.7915	3.7915	3.4917	5.8728	4.9484
H2	1.7681		1.7693	1.0956	2.5299	3.0841	2.1840	2.6115	3.1560	2.8069	5.1332	4.5187
H3	1.7681	1.7693		1.0956	3.0841	2.5299	2.1840	3.1560	2.6115	2.8069	5.1332	4.5187
C4	1.0944	1.0956	1.0956		2.1654	2.1654	1.5325	2.7889	2.7889	2.5388	4.9552	4.1761
H5	2.5048	2.5299	3.0841	2.1654		1.7583	1.0966	2.5073	3.0672	2.1566	4.0324	2.9210
H6	2.5048	3.0841	2.5299	2.1654	1.7583		1.0966	3.0672	2.5073	2.1566	4.0324	2.9210
C7	2.1786	2.1840	2.1840	1.5325	1.0966	1.0966		2.1680	2.1680	1.5301	3.7581	2.7700
H8	3.7915	2.6115	3.1560	2.7889	2.5073	3.0672	2.1680		1.7751	1.0939	2.6556	2.4355
H9	3.7915	3.1560	2.6115	2.7889	3.0672	2.5073	2.1680	1.7751		1.0939	2.6556	2.4355
C10	3.4917	2.8069	2.8069	2.5388	2.1566	2.1566	1.5301	1.0939	1.0939		2.4176	1.8490
H11	5.8728	5.1332	5.1332	4.9552	4.0324	4.0324	3.7581	2.6556	2.6556	2.4176		1.3484
S12	4.9484	4.5187	4.5187	4.1761	2.9210	2.9210	2.7700	2.4355	2.4355	1.8490	1.3484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.679	H1	C4	H3	107.679
H1	C4	C7	110.969	H2	C4	H3	107.701
H2	C4	C7	111.318	H3	C4	C7	111.318
C4	C7	H5	109.793	C4	C7	H6	109.793
C4	C7	C10	111.987	H5	C7	H6	106.586
H5	C7	C10	109.266	H6	C7	C10	109.266
C7	C10	H8	110.314	C7	C10	H9	110.314
C7	C10	S12	109.755	H8	C10	H9	108.456
H8	C10	S12	108.983	H9	C10	S12	108.983
C10	S12	H11	97.002

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

using model chemistry: B3LYP/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
1	H	0.111
2	H	0.107
3	H	0.107
4	C	-0.321
5	H	0.116
6	H	0.116
7	C	-0.184
8	H	0.133
9	H	0.133
10	C	-0.317
11	H	0.054
12	S	-0.054

	x	y	z	Total
	1.367	1.164	0.000	1.796
CHELPG
AIM
ESP

	x	y	z
x	9.268	-0.313	0.000
y	-0.313	6.690	0.000
z	0.000	0.000	5.896

<r²>	159.384
(<r²>)^1/2	12.625

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

using model chemistry: B3LYP/6-31G**

States and conformations

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