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	hartrees
Energy at 0K	-173.243277
Energy at 298.15K	-173.253699
HF Energy	-173.115419
Nuclear repulsion energy	130.026302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3416	2.30
2	A'	3141	3141	31.45
3	A'	3076	3076	57.80
4	A'	3070	3070	11.37
5	A'	3060	3060	11.44
6	A'	1744	1744	17.70
7	A'	1592	1592	5.68
8	A'	1575	1575	1.17
9	A'	1562	1562	0.47
10	A'	1480	1480	6.04
11	A'	1420	1420	1.22
12	A'	1373	1373	2.32
13	A'	1158	1158	1.39
14	A'	1075	1075	3.36
15	A'	1013	1013	2.52
16	A'	900	900	46.69
17	A'	744	744	239.60
18	A'	446	446	2.75
19	A'	265	265	4.83
20	A"	3514	3514	1.45
21	A"	3139	3139	70.92
22	A"	3120	3120	11.99
23	A"	3090	3090	1.57
24	A"	1589	1589	8.24
25	A"	1422	1422	0.74
26	A"	1375	1375	0.49
27	A"	1293	1293	0.10
28	A"	1073	1073	0.03
29	A"	893	893	2.16
30	A"	766	766	3.32
31	A"	308	308	56.67
32	A"	231	231	6.23
33	A"	137	137	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	1.293	0.000
C2	0.000	0.763	0.000
C3	-0.049	-0.784	0.000
N4	-1.411	-1.377	0.000
H5	1.473	2.386	0.000
H6	1.986	0.939	0.886
H7	1.986	0.939	-0.886
H8	-0.533	1.134	0.884
H9	-0.533	1.134	-0.884
H10	0.480	-1.160	-0.882
H11	0.480	-1.160	0.882
H12	-1.935	-1.102	-0.834
H13	-1.935	-1.102	0.834

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5439	2.5620	3.9136	1.0934	1.0946	1.0946	2.1767	2.1767	2.7816	2.7816	4.2300	4.2300
C2	1.5439		1.5485	2.5638	2.1918	2.1820	2.1820	1.0965	1.0965	2.1697	2.1697	2.8143	2.8143
C3	2.5620	1.5485		1.4850	3.5171	2.8102	2.8102	2.1668	2.1668	1.0947	1.0947	2.0865	2.0865
N4	3.9136	2.5638	1.4850		4.7415	4.2058	4.2058	2.8035	2.8035	2.0972	2.0972	1.0228	1.0228
H5	1.0934	2.1918	3.5171	4.7415		1.7730	1.7730	2.5245	2.5245	3.7870	3.7870	4.9479	4.9479
H6	1.0946	2.1820	2.8102	4.2058	1.7730		1.7724	2.5263	3.0848	3.1305	2.5836	4.7435	4.4210
H7	1.0946	2.1820	2.8102	4.2058	1.7730	1.7724		3.0848	2.5263	2.5836	3.1305	4.4210	4.7435
H8	2.1767	1.0965	2.1668	2.8035	2.5245	2.5263	3.0848		1.7680	3.0668	2.5076	3.1492	2.6400
H9	2.1767	1.0965	2.1668	2.8035	2.5245	3.0848	2.5263	1.7680		2.5076	3.0668	2.6400	3.1492
H10	2.7816	2.1697	1.0947	2.0972	3.7870	3.1305	2.5836	3.0668	2.5076		1.7632	2.4163	2.9629
H11	2.7816	2.1697	1.0947	2.0972	3.7870	2.5836	3.1305	2.5076	3.0668	1.7632		2.9629	2.4163
H12	4.2300	2.8143	2.0865	1.0228	4.9479	4.7435	4.4210	3.1492	2.6400	2.4163	2.9629		1.6674
H13	4.2300	2.8143	2.0865	1.0228	4.9479	4.4210	4.7435	2.6400	3.1492	2.9629	2.4163	1.6674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.883	C1	C2	H8	109.894
C1	C2	H9	109.894	C2	C1	H5	111.272
C2	C1	H6	110.419	C2	C1	H7	110.419
C2	C3	N4	115.358	C2	C3	H10	109.138
C2	C3	H11	109.138	C3	C2	H8	108.805
C3	C2	H9	108.805	C3	N4	H12	111.270
C3	N4	H13	111.270	N4	C3	H10	107.814
N4	C3	H11	107.814	H5	C1	H6	108.254
H5	C1	H7	108.254	H6	C1	H7	108.122
H8	C2	H9	107.447	H10	C3	H11	107.284
H12	N4	H13	109.194

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

using model chemistry: B2PLYP/3-21G*

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	-0.552
2	C	-0.403
3	C	-0.208
4	N	-0.664
5	H	0.188
6	H	0.186
7	H	0.186
8	H	0.179
9	H	0.179
10	H	0.195
11	H	0.195
12	H	0.260
13	H	0.260

	x	y	z	Total
	-0.249	1.448	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	5.925	0.543	0.000
y	0.543	5.210	0.000
z	0.000	0.000	5.312

<r²>	114.397
(<r²>)^1/2	10.696

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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