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	hartrees
Energy at 0K	-173.955927
Energy at 298.15K	-173.966403
HF Energy	-173.316461
Nuclear repulsion energy	130.877589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3364	2.42
2	A'	3125	2984	35.08
3	A'	3050	2913	62.58
4	A'	3043	2906	13.92
5	A'	3033	2897	23.52
6	A'	1750	1672	32.57
7	A'	1542	1473	7.77
8	A'	1527	1458	2.30
9	A'	1520	1451	0.18
10	A'	1451	1386	4.52
11	A'	1436	1372	7.39
12	A'	1352	1291	5.99
13	A'	1175	1122	8.01
14	A'	1128	1077	13.72
15	A'	1067	1019	2.12
16	A'	968	924	173.04
17	A'	883	844	41.77
18	A'	455	434	3.03
19	A'	272	259	4.34
20	A"	3606	3444	0.61
21	A"	3119	2979	68.74
22	A"	3097	2958	29.84
23	A"	3067	2929	3.60
24	A"	1533	1464	9.32
25	A"	1429	1364	0.52
26	A"	1353	1292	0.60
27	A"	1273	1216	0.00
28	A"	1060	1012	0.05
29	A"	875	836	1.78
30	A"	745	712	1.84
31	A"	293	280	50.42
32	A"	230	220	4.45
33	A"	133	127	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	1.293	0.000
C2	0.000	0.750	0.000
C3	-0.054	-0.783	0.000
N4	-1.392	-1.379	0.000
H5	1.447	2.388	0.000
H6	1.982	0.951	0.885
H7	1.982	0.951	-0.885
H8	-0.542	1.124	0.881
H9	-0.542	1.124	-0.881
H10	0.482	-1.166	-0.878
H11	0.482	-1.166	0.878
H12	-1.906	-1.056	-0.813
H13	-1.906	-1.056	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5310	2.5523	3.8873	1.0955	1.0967	1.0967	2.1678	2.1678	2.7784	2.7784	4.1614	4.1614
C2	1.5310		1.5338	2.5438	2.1857	2.1797	2.1797	1.0998	1.0998	2.1627	2.1627	2.7490	2.7490
C3	2.5523	1.5338		1.4651	3.5082	2.8165	2.8165	2.1567	2.1567	1.0983	1.0983	2.0410	2.0410
N4	3.8873	2.5438	1.4651		4.7173	4.1946	4.1946	2.7867	2.7867	2.0810	2.0810	1.0146	1.0146
H5	1.0955	2.1857	3.5082	4.7173		1.7704	1.7704	2.5159	2.5159	3.7864	3.7864	4.8753	4.8753
H6	1.0967	2.1797	2.8165	4.1946	1.7704		1.7705	2.5297	3.0850	3.1371	2.5945	4.6932	4.3756
H7	1.0967	2.1797	2.8165	4.1946	1.7704	1.7705		3.0850	2.5297	2.5945	3.1371	4.3756	4.6932
H8	2.1678	1.0998	2.1567	2.7867	2.5159	2.5297	3.0850		1.7613	3.0646	2.5095	3.0799	2.5730
H9	2.1678	1.0998	2.1567	2.7867	2.5159	3.0850	2.5297	1.7613		2.5095	3.0646	2.5730	3.0799
H10	2.7784	2.1627	1.0983	2.0810	3.7864	3.1371	2.5945	3.0646	2.5095		1.7567	2.3914	2.9286
H11	2.7784	2.1627	1.0983	2.0810	3.7864	2.5945	3.1371	2.5095	3.0646	1.7567		2.9286	2.3914
H12	4.1614	2.7490	2.0410	1.0146	4.8753	4.6932	4.3756	3.0799	2.5730	2.3914	2.9286		1.6269
H13	4.1614	2.7490	2.0410	1.0146	4.8753	4.3756	4.6932	2.5730	3.0799	2.9286	2.3914	1.6269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.767	C1	C2	H8	109.894
C1	C2	H9	109.894	C2	C1	H5	111.570
C2	C1	H6	111.011	C2	C1	H7	111.011
C2	C3	N4	116.029	C2	C3	H10	109.389
C2	C3	H11	109.389	C3	C2	H8	108.836
C3	C2	H9	108.836	C3	N4	H12	109.448
C3	N4	H13	109.448	N4	C3	H10	107.686
N4	C3	H11	107.686	H5	C1	H6	107.717
H5	C1	H7	107.717	H6	C1	H7	107.637
H8	C2	H9	106.404	H10	C3	H11	106.207
H12	N4	H13	106.595

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

using model chemistry: CCD/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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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: CCD/6-311G*

States and conformations

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