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	hartrees
Energy at 0K	-174.266304
Energy at 298.15K	-174.276741
HF Energy	-174.266304
Nuclear repulsion energy	131.212709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3329	1.16
2	A'	3150	2994	31.43
3	A'	3067	2915	43.44
4	A'	3059	2907	42.57
5	A'	3044	2893	16.51
6	A'	1707	1623	24.35
7	A'	1536	1460	5.58
8	A'	1521	1445	0.98
9	A'	1510	1435	0.26
10	A'	1435	1364	2.91
11	A'	1423	1352	6.99
12	A'	1340	1273	8.60
13	A'	1166	1108	3.39
14	A'	1124	1068	15.88
15	A'	1066	1013	1.08
16	A'	938	891	140.91
17	A'	867	824	81.67
18	A'	450	428	3.58
19	A'	264	251	4.20
20	A"	3593	3414	0.13
21	A"	3141	2985	51.88
22	A"	3108	2953	41.65
23	A"	3077	2925	3.33
24	A"	1527	1451	8.22
25	A"	1411	1341	0.44
26	A"	1340	1273	0.48
27	A"	1258	1195	0.02
28	A"	1047	995	0.01
29	A"	867	824	1.77
30	A"	751	713	3.24
31	A"	310	295	52.35
32	A"	229	218	5.76
33	A"	134	127	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.289	0.000
C2	0.000	0.748	0.000
C3	-0.056	-0.780	0.000
N4	-1.384	-1.378	0.000
H5	1.441	2.384	0.000
H6	1.977	0.949	0.884
H7	1.977	0.949	-0.884
H8	-0.542	1.125	0.879
H9	-0.542	1.125	-0.879
H10	0.485	-1.163	-0.876
H11	0.485	-1.163	0.876
H12	-1.903	-1.051	-0.811
H13	-1.903	-1.051	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5239	2.5445	3.8730	1.0951	1.0966	1.0966	2.1607	2.1607	2.7685	2.7685	4.1481	4.1481
C2	1.5239		1.5292	2.5365	2.1802	2.1747	2.1747	1.0998	1.0998	2.1575	2.1575	2.7414	2.7414
C3	2.5445	1.5292		1.4562	3.5005	2.8110	2.8110	2.1542	2.1542	1.0985	1.0985	2.0357	2.0357
N4	3.8730	2.5365	1.4562		4.7044	4.1817	4.1817	2.7833	2.7833	2.0750	2.0750	1.0174	1.0174
H5	1.0951	2.1802	3.5005	4.7044		1.7692	1.7692	2.5082	2.5082	3.7769	3.7769	4.8620	4.8620
H6	1.0966	2.1747	2.8110	4.1817	1.7692		1.7680	2.5253	3.0800	3.1278	2.5855	4.6824	4.3653
H7	1.0966	2.1747	2.8110	4.1817	1.7692	1.7680		3.0800	2.5253	2.5855	3.1278	4.3653	4.6824
H8	2.1607	1.0998	2.1542	2.7833	2.5082	2.5253	3.0800		1.7585	3.0616	2.5082	3.0732	2.5673
H9	2.1607	1.0998	2.1542	2.7833	2.5082	3.0800	2.5253	1.7585		2.5082	3.0616	2.5673	3.0732
H10	2.7685	2.1575	1.0985	2.0750	3.7769	3.1278	2.5855	3.0616	2.5082		1.7526	2.3914	2.9263
H11	2.7685	2.1575	1.0985	2.0750	3.7769	2.5855	3.1278	2.5082	3.0616	1.7526		2.9263	2.3914
H12	4.1481	2.7414	2.0357	1.0174	4.8620	4.6824	4.3653	3.0732	2.5673	2.3914	2.9263		1.6228
H13	4.1481	2.7414	2.0357	1.0174	4.8620	4.3653	4.6824	2.5673	3.0732	2.9263	2.3914	1.6228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.897	C1	C2	H8	109.821
C1	C2	H9	109.821	C2	C1	H5	111.656
C2	C1	H6	111.125	C2	C1	H7	111.125
C2	C3	N4	116.323	C2	C3	H10	109.286
C2	C3	H11	109.286	C3	C2	H8	108.954
C3	C2	H9	108.954	C3	N4	H12	109.481
C3	N4	H13	109.481	N4	C3	H10	107.806
N4	C3	H11	107.806	H5	C1	H6	107.651
H5	C1	H7	107.651	H6	C1	H7	107.436
H8	C2	H9	106.165	H10	C3	H11	105.822
H12	N4	H13	105.786

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

using model chemistry: PBE1PBE/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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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	-0.524
2	C	-0.328
3	C	-0.196
4	N	-0.742
5	H	0.174
6	H	0.171
7	H	0.171
8	H	0.156
9	H	0.156
10	H	0.169
11	H	0.169
12	H	0.311
13	H	0.311

	x	y	z	Total
	-0.222	1.498	0.000	1.514
CHELPG
AIM
ESP

	x	y	z
x	6.363	0.533	0.000
y	0.533	5.815	0.000
z	0.000	0.000	5.639

<r²>	112.316
(<r²>)^1/2	10.598

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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