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	hartrees
Energy at 0K	-174.298286
Energy at 298.15K	-174.308686
HF Energy	-174.094445
Nuclear repulsion energy	130.931057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3366	0.91
2	A'	3149	2999	36.50
3	A'	3071	2925	75.38
4	A'	3067	2921	13.20
5	A'	3053	2907	22.89
6	A'	1686	1606	32.39
7	A'	1534	1461	5.85
8	A'	1521	1448	1.04
9	A'	1511	1439	0.02
10	A'	1437	1368	3.29
11	A'	1420	1353	7.03
12	A'	1344	1280	7.21
13	A'	1149	1095	2.63
14	A'	1106	1053	20.99
15	A'	1046	996	0.41
16	A'	916	873	69.13
17	A'	830	790	146.09
18	A'	450	428	3.92
19	A'	268	255	4.89
20	A"	3630	3458	1.04
21	A"	3143	2993	66.13
22	A"	3118	2970	34.65
23	A"	3087	2940	4.70
24	A"	1526	1454	8.28
25	A"	1399	1333	0.14
26	A"	1340	1276	0.46
27	A"	1259	1199	0.01
28	A"	1041	991	0.06
29	A"	870	828	1.28
30	A"	754	718	1.24
31	A"	279	265	46.21
32	A"	227	217	9.68
33	A"	132	126	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.294	0.000
C2	0.000	0.754	0.000
C3	-0.054	-0.778	0.000
N4	-1.388	-1.381	0.000
H5	1.446	2.386	0.000
H6	1.980	0.954	0.883
H7	1.980	0.954	-0.883
H8	-0.539	1.128	0.878
H9	-0.539	1.128	-0.878
H10	0.481	-1.159	-0.876
H11	0.481	-1.159	0.876
H12	-1.916	-1.092	-0.817
H13	-1.916	-1.092	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5299	2.5499	3.8865	1.0921	1.0935	1.0935	2.1635	2.1635	2.7733	2.7733	4.1912	4.1912
C2	1.5299		1.5331	2.5462	2.1806	2.1766	2.1766	1.0963	1.0963	2.1584	2.1584	2.7831	2.7831
C3	2.5499	1.5331		1.4640	3.5020	2.8132	2.8132	2.1544	2.1544	1.0948	1.0948	2.0576	2.0576
N4	3.8865	2.5462	1.4640		4.7139	4.1917	4.1917	2.7904	2.7904	2.0760	2.0760	1.0149	1.0149
H5	1.0921	2.1806	3.5020	4.7139		1.7653	1.7653	2.5085	2.5085	3.7776	3.7776	4.9057	4.9057
H6	1.0935	2.1766	2.8132	4.1917	1.7653		1.7655	2.5245	3.0780	3.1313	2.5906	4.7169	4.4004
H7	1.0935	2.1766	2.8132	4.1917	1.7653	1.7655		3.0780	2.5245	2.5906	3.1313	4.4004	4.7169
H8	2.1635	1.0963	2.1544	2.7904	2.5085	2.5245	3.0780		1.7562	3.0578	2.5045	3.1143	2.6131
H9	2.1635	1.0963	2.1544	2.7904	2.5085	3.0780	2.5245	1.7562		2.5045	3.0578	2.6131	3.1143
H10	2.7733	2.1584	1.0948	2.0760	3.7776	3.1313	2.5906	3.0578	2.5045		1.7524	2.3984	2.9354
H11	2.7733	2.1584	1.0948	2.0760	3.7776	2.5906	3.1313	2.5045	3.0578	1.7524		2.9354	2.3984
H12	4.1912	2.7831	2.0576	1.0149	4.9057	4.7169	4.4004	3.1143	2.6131	2.3984	2.9354		1.6345
H13	4.1912	2.7831	2.0576	1.0149	4.9057	4.4004	4.7169	2.6131	3.1143	2.9354	2.3984	1.6345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.703	C1	C2	H8	109.835
C1	C2	H9	109.835	C2	C1	H5	111.440
C2	C1	H6	111.039	C2	C1	H7	111.039
C2	C3	N4	116.306	C2	C3	H10	109.302
C2	C3	H11	109.302	C3	C2	H8	108.908
C3	C2	H9	108.908	C3	N4	H12	110.914
C3	N4	H13	110.914	N4	C3	H10	107.575
N4	C3	H11	107.575	H5	C1	H6	107.745
H5	C1	H7	107.745	H6	C1	H7	107.662
H8	C2	H9	106.450	H10	C3	H11	106.319
H12	N4	H13	107.280

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

using model chemistry: B2PLYP/6-31+G**

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	-0.537
2	C	-0.106
3	C	-0.253
4	N	-0.620
5	H	0.143
6	H	0.141
7	H	0.141
8	H	0.131
9	H	0.131
10	H	0.134
11	H	0.134
12	H	0.282
13	H	0.282

	x	y	z	Total
	-0.105	1.532	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	7.203	0.587	0.000
y	0.587	7.075	0.000
z	0.000	0.000	6.104

<r²>	113.724
(<r²>)^1/2	10.664

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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