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	hartrees
Energy at 0K	-174.544965
Energy at 298.15K	-174.555332
HF Energy	-174.544965
Nuclear repulsion energy	130.715025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3450	3.02
2	A'	3091	3091	45.90
3	A'	3021	3021	64.49
4	A'	3015	3015	34.12
5	A'	3000	3000	23.10
6	A'	1670	1670	21.10
7	A'	1521	1521	4.01
8	A'	1507	1507	0.87
9	A'	1494	1494	0.08
10	A'	1414	1414	2.57
11	A'	1395	1395	5.08
12	A'	1324	1324	9.88
13	A'	1139	1139	4.68
14	A'	1079	1079	10.91
15	A'	1027	1027	0.77
16	A'	918	918	132.78
17	A'	843	843	70.92
18	A'	434	434	2.98
19	A'	251	251	3.82
20	A"	3525	3525	1.23
21	A"	3084	3084	82.31
22	A"	3057	3057	40.54
23	A"	3025	3025	3.59
24	A"	1513	1513	6.70
25	A"	1393	1393	0.57
26	A"	1326	1326	0.78
27	A"	1243	1243	0.01
28	A"	1031	1031	0.04
29	A"	853	853	1.40
30	A"	740	740	1.89
31	A"	301	301	42.46
32	A"	220	220	4.71
33	A"	127	127	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.301	0.000
C2	0.000	0.750	0.000
C3	-0.051	-0.786	0.000
N4	-1.391	-1.387	0.000
H5	1.438	2.395	0.000
H6	1.981	0.963	0.884
H7	1.981	0.963	-0.884
H8	-0.542	1.123	0.879
H9	-0.542	1.123	-0.879
H10	0.484	-1.167	-0.877
H11	0.484	-1.167	0.877
H12	-1.910	-1.056	-0.812
H13	-1.910	-1.056	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	2.5590	3.8970	1.0938	1.0952	1.0952	2.1664	2.1664	2.7851	2.7851	4.1675	4.1675
C2	1.5323		1.5370	2.5507	2.1845	2.1798	2.1798	1.0980	1.0980	2.1638	2.1638	2.7513	2.7513
C3	2.5590	1.5370		1.4687	3.5119	2.8230	2.8230	2.1578	2.1578	1.0964	1.0964	2.0457	2.0457
N4	3.8970	2.5507	1.4687		4.7233	4.2044	4.2044	2.7922	2.7922	2.0821	2.0821	1.0184	1.0184
H5	1.0938	2.1845	3.5119	4.7233		1.7682	1.7682	2.5122	2.5122	3.7905	3.7905	4.8760	4.8760
H6	1.0952	2.1798	2.8230	4.2044	1.7682		1.7678	2.5281	3.0823	3.1432	2.6035	4.6999	4.3841
H7	1.0952	2.1798	2.8230	4.2044	1.7682	1.7678		3.0823	2.5281	2.6035	3.1432	4.3841	4.6999
H8	2.1664	1.0980	2.1578	2.7922	2.5122	2.5281	3.0823		1.7587	3.0633	2.5096	3.0787	2.5737
H9	2.1664	1.0980	2.1578	2.7922	2.5122	3.0823	2.5281	1.7587		2.5096	3.0633	2.5737	3.0787
H10	2.7851	2.1638	1.0964	2.0821	3.7905	3.1432	2.6035	3.0633	2.5096		1.7545	2.3973	2.9317
H11	2.7851	2.1638	1.0964	2.0821	3.7905	2.6035	3.1432	2.5096	3.0633	1.7545		2.9317	2.3973
H12	4.1675	2.7513	2.0457	1.0184	4.8760	4.6999	4.3841	3.0787	2.5737	2.3973	2.9317		1.6231
H13	4.1675	2.7513	2.0457	1.0184	4.8760	4.3841	4.6999	2.5737	3.0787	2.9317	2.3973	1.6231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.968	C1	C2	H8	109.797
C1	C2	H9	109.797	C2	C1	H5	111.482
C2	C1	H6	111.022	C2	C1	H7	111.022
C2	C3	N4	116.106	C2	C3	H10	109.368
C2	C3	H11	109.368	C3	C2	H8	108.815
C3	C2	H9	108.815	C3	N4	H12	109.338
C3	N4	H13	109.338	N4	C3	H10	107.635
N4	C3	H11	107.635	H5	C1	H6	107.759
H5	C1	H7	107.759	H6	C1	H7	107.625
H8	C2	H9	106.431	H10	C3	H11	106.277
H12	N4	H13	105.664

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: TPSSh/6-311G**

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	C	-0.303
2	C	-0.250
3	C	-0.095
4	N	-0.464
5	H	0.110
6	H	0.106
7	H	0.106
8	H	0.098
9	H	0.098
10	H	0.112
11	H	0.112
12	H	0.185
13	H	0.185

	x	y	z	Total
	-0.173	1.359	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	7.111	0.640	0.000
y	0.640	6.662	0.000
z	0.000	0.000	6.118

<r²>	113.419
(<r²>)^1/2	10.650

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)