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	hartrees
Energy at 0K	-174.144367
Energy at 298.15K	-174.154733
HF Energy	-174.015286
Nuclear repulsion energy	130.217479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3550	0.32
2	A'	3138	3138	41.28
3	A'	3059	3059	75.72
4	A'	3055	3055	13.69
5	A'	3039	3039	23.20
6	A'	1734	1734	27.25
7	A'	1572	1572	5.06
8	A'	1558	1558	1.27
9	A'	1547	1547	0.29
10	A'	1475	1475	4.94
11	A'	1433	1433	2.59
12	A'	1378	1378	3.73
13	A'	1161	1161	2.91
14	A'	1113	1113	17.88
15	A'	1050	1050	0.68
16	A'	907	907	28.08
17	A'	660	660	321.87
18	A'	454	454	7.86
19	A'	270	270	5.47
20	A"	3668	3668	0.12
21	A"	3131	3131	80.96
22	A"	3107	3107	31.72
23	A"	3072	3072	5.58
24	A"	1564	1564	7.47
25	A"	1409	1409	0.02
26	A"	1359	1359	0.13
27	A"	1288	1288	0.03
28	A"	1056	1056	0.36
29	A"	889	889	0.99
30	A"	769	769	2.77
31	A"	285	285	50.83
32	A"	223	223	7.84
33	A"	136	136	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.438	1.309	0.000
C2	0.000	0.763	0.000
C3	-0.052	-0.781	0.000
N4	-1.394	-1.376	0.000
H5	1.451	2.404	0.000
H6	1.987	0.967	0.885
H7	1.987	0.967	-0.885
H8	-0.542	1.136	0.881
H9	-0.542	1.136	-0.881
H10	0.484	-1.161	-0.879
H11	0.484	-1.161	0.879
H12	-1.934	-1.200	-0.839
H13	-1.934	-1.200	0.839

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5385	2.5671	3.9029	1.0950	1.0966	1.0966	2.1739	2.1739	2.7901	2.7901	4.2858	4.2858
C2	1.5385		1.5447	2.5530	2.1906	2.1850	2.1850	1.0994	1.0994	2.1698	2.1698	2.8799	2.8799
C3	2.5671	1.5447		1.4681	3.5219	2.8280	2.8280	2.1656	2.1656	1.0972	1.0972	2.1025	2.1025
N4	3.9029	2.5530	1.4681		4.7311	4.2079	4.2079	2.7948	2.7948	2.0849	2.0849	1.0129	1.0129
H5	1.0950	2.1906	3.5219	4.7311		1.7712	1.7712	2.5209	2.5209	3.7970	3.7970	5.0146	5.0146
H6	1.0966	2.1850	2.8280	4.2079	1.7712		1.7709	2.5343	3.0892	3.1463	2.6053	4.8001	4.4800
H7	1.0966	2.1850	2.8280	4.2079	1.7712	1.7709		3.0892	2.5343	2.6053	3.1463	4.4800	4.8001
H8	2.1739	1.0994	2.1656	2.7948	2.5209	2.5343	3.0892		1.7620	3.0698	2.5155	3.2169	2.7190
H9	2.1739	1.0994	2.1656	2.7948	2.5209	3.0892	2.5343	1.7620		2.5155	3.0698	2.7190	3.2169
H10	2.7901	2.1698	1.0972	2.0849	3.7970	3.1463	2.6053	3.0698	2.5155		1.7570	2.4190	2.9663
H11	2.7901	2.1698	1.0972	2.0849	3.7970	2.6053	3.1463	2.5155	3.0698	1.7570		2.9663	2.4190
H12	4.2858	2.8799	2.1025	1.0129	5.0146	4.8001	4.4800	3.2169	2.7190	2.4190	2.9663		1.6772
H13	4.2858	2.8799	2.1025	1.0129	5.0146	4.4800	4.8001	2.7190	3.2169	2.9663	2.4190	1.6772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.736	C1	C2	H8	109.883
C1	C2	H9	109.883	C2	C1	H5	111.468
C2	C1	H6	110.920	C2	C1	H7	110.920
C2	C3	N4	115.831	C2	C3	H10	109.254
C2	C3	H11	109.254	C3	C2	H8	108.808
C3	C2	H9	108.808	C3	N4	H12	114.625
C3	N4	H13	114.625	N4	C3	H10	107.849
N4	C3	H11	107.849	H5	C1	H6	107.837
H5	C1	H7	107.837	H6	C1	H7	107.699
H8	C2	H9	106.521	H10	C3	H11	106.391
H12	N4	H13	111.779

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

using model chemistry: B2PLYP/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	-0.414
2	C	-0.249
3	C	-0.105
4	N	-0.718
5	H	0.136
6	H	0.135
7	H	0.135
8	H	0.120
9	H	0.120
10	H	0.139
11	H	0.139
12	H	0.281
13	H	0.281

	x	y	z	Total
	-0.347	1.313	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	6.189	0.583	0.000
y	0.583	5.560	0.000
z	0.000	0.000	5.596

<r²>	114.649
(<r²>)^1/2	10.707

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

using model chemistry: B2PLYP/6-31G

States and conformations

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