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	hartrees
Energy at 0K	-174.303414
Energy at 298.15K	-174.313683
HF Energy	-174.303414
Nuclear repulsion energy	130.468934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3360	1.75
2	A'	3040	3006	31.58
3	A'	2964	2931	44.41
4	A'	2953	2920	53.75
5	A'	2941	2908	6.30
6	A'	1615	1597	24.93
7	A'	1460	1443	7.17
8	A'	1444	1428	0.83
9	A'	1432	1416	0.05
10	A'	1362	1346	6.22
11	A'	1348	1333	3.64
12	A'	1283	1268	5.29
13	A'	1106	1094	2.02
14	A'	1065	1053	12.37
15	A'	1013	1001	0.09
16	A'	880	870	75.38
17	A'	796	787	135.62
18	A'	434	429	3.76
19	A'	254	251	4.64
20	A"	3481	3442	0.05
21	A"	3030	2997	54.05
22	A"	2996	2963	39.51
23	A"	2968	2935	0.70
24	A"	1451	1435	8.63
25	A"	1348	1333	0.29
26	A"	1284	1269	0.48
27	A"	1201	1188	0.01
28	A"	1008	996	0.00
29	A"	836	827	1.21
30	A"	728	720	2.43
31	A"	281	278	41.03
32	A"	216	214	8.17
33	A"	128	126	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.301	0.000
C2	0.000	0.754	0.000
C3	-0.055	-0.781	0.000
N4	-1.388	-1.392	0.000
H5	1.444	2.401	0.000
H6	1.986	0.961	0.888
H7	1.986	0.961	-0.888
H8	-0.546	1.131	0.883
H9	-0.546	1.131	-0.883
H10	0.491	-1.163	-0.880
H11	0.491	-1.163	0.880
H12	-1.917	-1.083	-0.819
H13	-1.917	-1.083	0.819

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5306	2.5575	3.8977	1.0998	1.1013	1.1013	2.1708	2.1708	2.7800	2.7800	4.1902	4.1902
C2	1.5306		1.5363	2.5559	2.1904	2.1850	2.1850	1.1045	1.1045	2.1659	2.1659	2.7790	2.7790
C3	2.5575	1.5363		1.4661	3.5177	2.8267	2.8267	2.1622	2.1622	1.1037	1.1037	2.0565	2.0565
N4	3.8977	2.5559	1.4661		4.7337	4.2082	4.2082	2.8021	2.8021	2.0872	2.0872	1.0227	1.0227
H5	1.0998	2.1904	3.5177	4.7337		1.7759	1.7759	2.5211	2.5211	3.7929	3.7929	4.9103	4.9103
H6	1.1013	2.1850	2.8267	4.2082	1.7759		1.7752	2.5377	3.0944	3.1420	2.5978	4.7252	4.4068
H7	1.1013	2.1850	2.8267	4.2082	1.7759	1.7752		3.0944	2.5377	2.5978	3.1420	4.4068	4.7252
H8	2.1708	1.1045	2.1622	2.8021	2.5211	2.5377	3.0944		1.7663	3.0731	2.5171	3.1109	2.6048
H9	2.1708	1.1045	2.1622	2.8021	2.5211	3.0944	2.5377	1.7663		2.5171	3.0731	2.6048	3.1109
H10	2.7800	2.1659	1.1037	2.0872	3.7929	3.1420	2.5978	3.0731	2.5171		1.7595	2.4101	2.9480
H11	2.7800	2.1659	1.1037	2.0872	3.7929	2.5978	3.1420	2.5171	3.0731	1.7595		2.9480	2.4101
H12	4.1902	2.7790	2.0565	1.0227	4.9103	4.7252	4.4068	3.1109	2.6048	2.4101	2.9480		1.6378
H13	4.1902	2.7790	2.0565	1.0227	4.9103	4.4068	4.7252	2.6048	3.1109	2.9480	2.4101	1.6378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.004	C1	C2	H8	109.879
C1	C2	H9	109.879	C2	C1	H5	111.713
C2	C1	H6	111.190	C2	C1	H7	111.190
C2	C3	N4	116.684	C2	C3	H10	109.153
C2	C3	H11	109.153	C3	C2	H8	108.826
C3	C2	H9	108.826	C3	N4	H12	110.161
C3	N4	H13	110.161	N4	C3	H10	107.792
N4	C3	H11	107.792	H5	C1	H6	107.572
H5	C1	H7	107.572	H6	C1	H7	107.395
H8	C2	H9	106.191	H10	C3	H11	105.715
H12	N4	H13	106.398

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

using model chemistry: PBEPBE/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.366
2	C	-0.217
3	C	-0.225
4	N	-0.370
5	H	0.129
6	H	0.115
7	H	0.115
8	H	0.101
9	H	0.101
10	H	0.120
11	H	0.120
12	H	0.188
13	H	0.188

	x	y	z	Total
	-0.198	1.399	0.000	1.412
CHELPG
AIM
ESP

	x	y	z
x	7.663	0.709	0.000
y	0.709	7.328	0.000
z	0.000	0.000	6.587

<r²>	114.071
(<r²>)^1/2	10.680

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

using model chemistry: PBEPBE/TZVP

States and conformations

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