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	hartrees
Energy at 0K	-516.995088
Energy at 298.15K	-517.003590
HF Energy	-516.824778
Nuclear repulsion energy	162.570082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2997	32.00
2	A'	3101	2944	38.62
3	A'	3083	2926	9.47
4	A'	3078	2922	20.15
5	A'	2734	2596	24.52
6	A'	1559	1480	3.76
7	A'	1545	1466	0.48
8	A'	1539	1460	4.11
9	A'	1460	1386	1.64
10	A'	1418	1346	5.09
11	A'	1312	1246	35.42
12	A'	1160	1101	5.21
13	A'	1072	1018	0.06
14	A'	959	910	1.66
15	A'	872	827	3.47
16	A'	751	713	2.50
17	A'	358	340	0.55
18	A'	228	216	2.47
19	A"	3161	3000	55.60
20	A"	3148	2988	7.27
21	A"	3119	2960	1.83
22	A"	1549	1471	7.09
23	A"	1358	1289	0.01
24	A"	1281	1216	0.47
25	A"	1101	1045	2.69
26	A"	894	848	0.01
27	A"	769	730	3.39
28	A"	244	232	0.53
29	A"	194	184	19.46
30	A"	109	104	4.15

Atom	x (Å)	y (Å)	z (Å)
H1	2.936	-1.253	0.000
H2	2.631	0.246	0.885
H3	2.631	0.246	-0.885
C4	2.346	-0.332	0.000
H5	0.582	-1.232	0.879
H6	0.582	-1.232	-0.879
C7	0.850	-0.637	0.000
H8	0.241	1.231	0.886
H9	0.241	1.231	-0.886
C10	0.000	0.628	0.000
H11	-2.246	1.077	0.000
S12	-1.674	0.108	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7668	1.7668	1.0932	2.5125	2.5125	2.1745	3.7705	3.7705	3.4867	5.6817	4.8062
H2	1.7668		1.7691	1.0944	2.5263	3.0811	2.1758	2.5850	3.1334	2.8020	5.0262	4.3968
H3	1.7668	1.7691		1.0944	3.0811	2.5263	2.1758	3.1334	2.5850	2.8020	5.0262	4.3968
C4	1.0932	1.0944	1.0944		2.1667	2.1667	1.5269	2.7679	2.7679	2.5352	4.8040	4.0440
H5	2.5125	2.5263	3.0811	2.1667		1.7587	1.0949	2.4867	3.0498	2.1383	3.7556	2.7674
H6	2.5125	3.0811	2.5263	2.1667	1.7587		1.0949	3.0498	2.4867	2.1383	3.7556	2.7674
C7	2.1745	2.1758	2.1758	1.5269	1.0949	1.0949		2.1559	2.1559	1.5245	3.5393	2.6316
H8	3.7705	2.5850	3.1334	2.7679	2.4867	3.0498	2.1559		1.7725	1.0988	2.6453	2.3901
H9	3.7705	3.1334	2.5850	2.7679	3.0498	2.4867	2.1559	1.7725		1.0988	2.6453	2.3901
C10	3.4867	2.8020	2.8020	2.5352	2.1383	2.1383	1.5245	1.0988	1.0988		2.2908	1.7524
H11	5.6817	5.0262	5.0262	4.8040	3.7556	3.7556	3.5393	2.6453	2.6453	2.2908		1.1250
S12	4.8062	4.3968	4.3968	4.0440	2.7674	2.7674	2.6316	2.3901	2.3901	1.7524	1.1250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.732	H1	C4	H3	107.732
H1	C4	C7	111.103	H2	C4	H3	107.846
H2	C4	C7	111.133	H3	C4	C7	111.133
C4	C7	H5	110.384	C4	C7	H6	110.384
C4	C7	C10	112.370	H5	C7	H6	106.868
H5	C7	C10	108.324	H6	C7	C10	108.324
C7	C10	H8	109.460	C7	C10	H9	109.460
C7	C10	S12	106.643	H8	C10	H9	107.524
H8	C10	S12	111.866	H9	C10	S12	111.866
C10	S12	H11	103.360

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

using model chemistry: B2PLYP/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	0.161
2	H	0.154
3	H	0.154
4	C	-0.462
5	H	0.166
6	H	0.166
7	C	-0.290
8	H	0.180
9	H	0.180
10	C	-0.419
11	H	0.089
12	S	-0.077

	x	y	z
x	8.915	-0.301	0.000
y	-0.301	6.533	0.000
z	0.000	0.000	5.774

<r²>	158.369
(<r²>)^1/2	12.584

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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