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	hartrees
Energy at 0K	-174.318033
Energy at 298.15K	-174.328449
HF Energy	-174.318033
Nuclear repulsion energy	131.342338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3378	0.71
2	A'	3124	2998	33.61
3	A'	3044	2920	48.68
4	A'	3036	2913	46.65
5	A'	3024	2902	11.67
6	A'	1666	1599	25.66
7	A'	1505	1444	7.42
8	A'	1491	1430	1.29
9	A'	1479	1419	0.04
10	A'	1405	1348	2.59
11	A'	1400	1343	8.61
12	A'	1322	1268	5.20
13	A'	1151	1104	2.68
14	A'	1114	1069	16.57
15	A'	1056	1013	0.10
16	A'	917	880	102.62
17	A'	845	811	111.92
18	A'	447	429	3.45
19	A'	261	251	4.05
20	A"	3601	3455	0.00
21	A"	3115	2988	59.13
22	A"	3082	2957	41.18
23	A"	3053	2929	1.12
24	A"	1495	1434	8.97
25	A"	1393	1337	0.41
26	A"	1324	1270	0.64
27	A"	1240	1189	0.02
28	A"	1036	994	0.00
29	A"	859	824	1.50
30	A"	745	715	2.84
31	A"	298	286	43.26
32	A"	223	214	5.31
33	A"	132	126	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.422	1.291	0.000
C2	0.000	0.746	0.000
C3	-0.054	-0.780	0.000
N4	-1.382	-1.377	0.000
H5	1.436	2.385	0.000
H6	1.974	0.953	0.883
H7	1.974	0.953	-0.883
H8	-0.544	1.120	0.878
H9	-0.544	1.120	-0.878
H10	0.488	-1.161	-0.875
H11	0.488	-1.161	0.875
H12	-1.902	-1.059	-0.811
H13	-1.902	-1.059	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5225	2.5436	3.8702	1.0932	1.0949	1.0949	2.1590	2.1590	2.7661	2.7661	4.1509	4.1509
C2	1.5225		1.5275	2.5332	2.1783	2.1724	2.1724	1.0980	1.0980	2.1542	2.1542	2.7451	2.7451
C3	2.5436	1.5275		1.4555	3.4979	2.8103	2.8103	2.1497	2.1497	1.0971	1.0971	2.0372	2.0372
N4	3.8702	2.5332	1.4555		4.6996	4.1797	4.1797	2.7763	2.7763	2.0753	2.0753	1.0146	1.0146
H5	1.0932	2.1783	3.4979	4.6996		1.7659	1.7659	2.5073	2.5073	3.7728	3.7728	4.8639	4.8639
H6	1.0949	2.1724	2.8103	4.1797	1.7659		1.7653	2.5233	3.0766	3.1251	2.5843	4.6844	4.3681
H7	1.0949	2.1724	2.8103	4.1797	1.7659	1.7653		3.0766	2.5233	2.5843	3.1251	4.3681	4.6844
H8	2.1590	1.0980	2.1497	2.7763	2.5073	2.5233	3.0766		1.7555	3.0557	2.5034	3.0736	2.5690
H9	2.1590	1.0980	2.1497	2.7763	2.5073	3.0766	2.5233	1.7555		2.5034	3.0557	2.5690	3.0736
H10	2.7661	2.1542	1.0971	2.0753	3.7728	3.1251	2.5843	3.0557	2.5034		1.7490	2.3929	2.9263
H11	2.7661	2.1542	1.0971	2.0753	3.7728	2.5843	3.1251	2.5034	3.0557	1.7490		2.9263	2.3929
H12	4.1509	2.7451	2.0372	1.0146	4.8639	4.6844	4.3681	3.0736	2.5690	2.3929	2.9263		1.6220
H13	4.1509	2.7451	2.0372	1.0146	4.8639	4.3681	4.6844	2.5690	3.0736	2.9263	2.3929	1.6220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.012	C1	C2	H8	109.897
C1	C2	H9	109.897	C2	C1	H5	111.716
C2	C1	H6	111.138	C2	C1	H7	111.138
C2	C3	N4	116.234	C2	C3	H10	109.228
C2	C3	H11	109.228	C3	C2	H8	108.822
C3	C2	H9	108.822	C3	N4	H12	109.842
C3	N4	H13	109.842	N4	C3	H10	107.962
N4	C3	H11	107.962	H5	C1	H6	107.608
H5	C1	H7	107.608	H6	C1	H7	107.432
H8	C2	H9	106.151	H10	C3	H11	105.714
H12	N4	H13	106.139

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

using model chemistry: PBE1PBE/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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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	-0.343
2	C	-0.288
3	C	-0.130
4	N	-0.463
5	H	0.125
6	H	0.120
7	H	0.120
8	H	0.114
9	H	0.114
10	H	0.126
11	H	0.126
12	H	0.189
13	H	0.189

	x	y	z	Total
	-0.214	1.347	0.000	1.363
CHELPG
AIM
ESP

	x	y	z
x	6.987	0.581	0.000
y	0.581	6.549	0.000
z	0.000	0.000	6.059

<r²>	112.365
(<r²>)^1/2	10.600

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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