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	hartrees
Energy at 0K	-32.262523
Energy at 298.15K	-32.272829
HF Energy	-32.262523
Nuclear repulsion energy	76.752099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3337	3.09
2	A'	3103	2997	60.12
3	A'	3041	2937	79.98
4	A'	3034	2930	19.96
5	A'	3018	2915	36.10
6	A'	1676	1619	19.20
7	A'	1507	1455	7.11
8	A'	1492	1441	0.70
9	A'	1479	1429	0.06
10	A'	1408	1359	1.64
11	A'	1394	1346	8.58
12	A'	1310	1265	11.86
13	A'	1131	1092	4.04
14	A'	1072	1035	14.96
15	A'	1024	989	1.08
16	A'	928	896	154.25
17	A'	850	820	42.79
18	A'	433	418	2.85
19	A'	256	247	4.02
20	A"	3542	3420	1.26
21	A"	3104	2997	127.03
22	A"	3083	2977	35.51
23	A"	3046	2942	5.68
24	A"	1499	1448	8.26
25	A"	1380	1333	0.51
26	A"	1313	1268	0.41
27	A"	1219	1177	0.27
28	A"	1021	986	0.02
29	A"	843	814	1.51
30	A"	723	698	4.22
31	A"	292	282	56.44
32	A"	220	213	5.91
33	A"	129	125	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	1.299	0.000
C2	0.000	0.758	0.000
C3	-0.054	-0.793	0.000
N4	-1.414	-1.391	0.000
H5	1.473	2.403	0.000
H6	2.005	0.951	0.892
H7	2.005	0.951	-0.892
H8	-0.541	1.140	0.888
H9	-0.541	1.140	-0.888
H10	0.483	-1.182	-0.885
H11	0.483	-1.182	0.885
H12	-1.928	-1.039	-0.816
H13	-1.928	-1.039	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5496	2.5780	3.9309	1.1043	1.1055	1.1055	2.1878	2.1878	2.8064	2.8064	4.1898	4.1898
C2	1.5496		1.5523	2.5727	2.2081	2.2031	2.2031	1.1074	1.1074	2.1864	2.1864	2.7589	2.7589
C3	2.5780	1.5523		1.4856	3.5424	2.8424	2.8424	2.1820	2.1820	1.1061	1.1061	2.0582	2.0582
N4	3.9309	2.5727	1.4856		4.7677	4.2395	4.2395	2.8205	2.8205	2.1043	2.1043	1.0264	1.0264
H5	1.1043	2.2081	3.5424	4.7677		1.7850	1.7850	2.5379	2.5379	3.8228	3.8228	4.9070	4.9070
H6	1.1055	2.2031	2.8424	4.2395	1.7850		1.7836	2.5533	3.1122	3.1658	2.6202	4.7270	4.4083
H7	1.1055	2.2031	2.8424	4.2395	1.7850	1.7836		3.1122	2.5533	2.6202	3.1658	4.4083	4.7270
H8	2.1878	1.1074	2.1820	2.8205	2.5379	2.5533	3.1122		1.7755	3.0954	2.5375	3.0940	2.5835
H9	2.1878	1.1074	2.1820	2.8205	2.5379	3.1122	2.5533	1.7755		2.5375	3.0954	2.5835	3.0940
H10	2.8064	2.1864	1.1061	2.1043	3.8228	3.1658	2.6202	3.0954	2.5375		1.7701	2.4162	2.9542
H11	2.8064	2.1864	1.1061	2.1043	3.8228	2.6202	3.1658	2.5375	3.0954	1.7701		2.9542	2.4162
H12	4.1898	2.7589	2.0582	1.0264	4.9070	4.7270	4.4083	3.0940	2.5835	2.4162	2.9542		1.6323
H13	4.1898	2.7589	2.0582	1.0264	4.9070	4.4083	4.7270	2.5835	3.0940	2.9542	2.4162	1.6323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.426	C1	C2	H8	109.731
C1	C2	H9	109.731	C2	C1	H5	111.515
C2	C1	H6	111.042	C2	C1	H7	111.042
C2	C3	N4	115.730	C2	C3	H10	109.521
C2	C3	H11	109.521	C3	C2	H8	109.103
C3	C2	H9	109.103	C3	N4	H12	108.657
C3	N4	H13	108.657	N4	C3	H10	107.674
N4	C3	H11	107.674	H5	C1	H6	107.760
H5	C1	H7	107.760	H6	C1	H7	107.545
H8	C2	H9	106.572	H10	C3	H11	106.295
H12	N4	H13	105.338

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

using model chemistry: B3LYP/CEP-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	-0.499
2	C	-0.157
3	C	-0.320
4	N	-0.463
5	H	0.172
6	H	0.137
7	H	0.137
8	H	0.114
9	H	0.114
10	H	0.138
11	H	0.138
12	H	0.243
13	H	0.243

	x	y	z	Total
	-0.112	1.635	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	6.583	0.784	0.000
y	0.784	6.111	0.000
z	0.000	0.000	5.488

<r²>	97.023
(<r²>)^1/2	9.850

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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