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	hartrees
Energy at 0K	-174.438004
Energy at 298.15K	-174.448311
HF Energy	-174.438004
Nuclear repulsion energy	130.248397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3403	0.37
2	A'	3116	2997	43.56
3	A'	3037	2922	67.03
4	A'	3032	2917	34.75
5	A'	3017	2902	19.31
6	A'	1712	1647	27.34
7	A'	1554	1495	5.54
8	A'	1539	1481	1.18
9	A'	1528	1470	0.28
10	A'	1457	1402	5.48
11	A'	1418	1364	3.13
12	A'	1364	1312	3.63
13	A'	1149	1105	4.12
14	A'	1108	1066	21.44
15	A'	1041	1002	0.44
16	A'	897	863	24.64
17	A'	610	587	327.21
18	A'	450	433	12.48
19	A'	269	258	5.71
20	A"	3653	3515	0.06
21	A"	3108	2989	84.38
22	A"	3080	2963	35.57
23	A"	3047	2931	3.79
24	A"	1545	1486	7.82
25	A"	1396	1343	0.00
26	A"	1343	1292	0.10
27	A"	1269	1220	0.01
28	A"	1047	1007	0.57
29	A"	881	847	0.90
30	A"	765	736	3.54
31	A"	282	271	47.60
32	A"	219	211	7.69
33	A"	135	130	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.437	1.310	0.000
C2	0.000	0.763	0.000
C3	-0.054	-0.781	0.000
N4	-1.392	-1.374	0.000
H5	1.450	2.405	0.000
H6	1.989	0.969	0.885
H7	1.989	0.969	-0.885
H8	-0.543	1.137	0.881
H9	-0.543	1.137	-0.881
H10	0.486	-1.160	-0.878
H11	0.486	-1.160	0.878
H12	-1.934	-1.215	-0.841
H13	-1.934	-1.215	0.841

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5371	2.5675	3.8989	1.0958	1.0975	1.0975	2.1733	2.1733	2.7882	2.7882	4.2943	4.2943
C2	1.5371		1.5449	2.5503	2.1908	2.1864	2.1864	1.1003	1.1003	2.1693	2.1693	2.8913	2.8913
C3	2.5675	1.5449		1.4633	3.5233	2.8316	2.8316	2.1667	2.1667	1.0985	1.0985	2.1048	2.1048
N4	3.8989	2.5503	1.4633		4.7285	4.2070	4.2070	2.7935	2.7935	2.0841	2.0841	1.0131	1.0131
H5	1.0958	2.1908	3.5233	4.7285		1.7712	1.7712	2.5209	2.5209	3.7963	3.7963	5.0263	5.0263
H6	1.0975	2.1864	2.8316	4.2070	1.7712		1.7707	2.5368	3.0912	3.1463	2.6057	4.8099	4.4898
H7	1.0975	2.1864	2.8316	4.2070	1.7712	1.7707		3.0912	2.5368	2.6057	3.1463	4.4898	4.8099
H8	2.1733	1.1003	2.1667	2.7935	2.5209	2.5368	3.0912		1.7619	3.0710	2.5174	3.2299	2.7331
H9	2.1733	1.1003	2.1667	2.7935	2.5209	3.0912	2.5368	1.7619		2.5174	3.0710	2.7331	3.2299
H10	2.7882	2.1693	1.0985	2.0841	3.7963	3.1463	2.6057	3.0710	2.5174		1.7562	2.4214	2.9691
H11	2.7882	2.1693	1.0985	2.0841	3.7963	2.6057	3.1463	2.5174	3.0710	1.7562		2.9691	2.4214
H12	4.2943	2.8913	2.1048	1.0131	5.0263	4.8099	4.4898	3.2299	2.7331	2.4214	2.9691		1.6813
H13	4.2943	2.8913	2.1048	1.0131	5.0263	4.4898	4.8099	2.7331	3.2299	2.9691	2.4214	1.6813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.835	C1	C2	H8	109.878
C1	C2	H9	109.878	C2	C1	H5	111.532
C2	C1	H6	111.077	C2	C1	H7	111.077
C2	C3	N4	115.918	C2	C3	H10	109.136
C2	C3	H11	109.136	C3	C2	H8	108.827
C3	C2	H9	108.827	C3	N4	H12	115.200
C3	N4	H13	115.200	N4	C3	H10	108.040
N4	C3	H11	108.040	H5	C1	H6	107.713
H5	C1	H7	107.713	H6	C1	H7	107.547
H8	C2	H9	106.381	H10	C3	H11	106.131
H12	N4	H13	112.149

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

using model chemistry: B3LYP/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	-0.409
2	C	-0.235
3	C	-0.109
4	N	-0.694
5	H	0.132
6	H	0.132
7	H	0.132
8	H	0.116
9	H	0.116
10	H	0.134
11	H	0.134
12	H	0.275
13	H	0.275

	x	y	z	Total
	-0.392	1.218	0.000	1.280
CHELPG
AIM
ESP

	x	y	z
x	6.267	0.621	0.000
y	0.621	5.635	0.000
z	0.000	0.000	5.623

<r²>	114.410
(<r²>)^1/2	10.696

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

using model chemistry: B3LYP/6-31G

States and conformations

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