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	hartrees
Energy at 0K	-174.286593
Energy at 298.15K	-174.297007
HF Energy	-174.286593
Nuclear repulsion energy	131.348546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3372	0.24
2	A'	3139	3004	27.59
3	A'	3052	2920	35.40
4	A'	3041	2910	55.77
5	A'	3031	2900	3.92
6	A'	1666	1594	20.63
7	A'	1505	1440	4.28
8	A'	1489	1425	0.81
9	A'	1477	1414	0.13
10	A'	1403	1343	3.12
11	A'	1401	1341	5.37
12	A'	1321	1264	8.44
13	A'	1156	1107	3.19
14	A'	1116	1068	15.67
15	A'	1059	1013	0.47
16	A'	926	886	113.33
17	A'	857	820	77.49
18	A'	448	429	2.88
19	A'	261	250	3.25
20	A"	3606	3451	0.14
21	A"	3129	2995	44.31
22	A"	3091	2958	38.92
23	A"	3064	2932	0.38
24	A"	1495	1430	6.77
25	A"	1394	1334	0.24
26	A"	1322	1266	0.46
27	A"	1242	1189	0.02
28	A"	1034	990	0.00
29	A"	856	819	1.32
30	A"	743	711	3.16
31	A"	298	285	40.63
32	A"	226	217	5.38
33	A"	133	128	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.285	0.000
C2	0.000	0.747	0.000
C3	-0.056	-0.779	0.000
N4	-1.385	-1.375	0.000
H5	1.445	2.379	0.000
H6	1.976	0.943	0.883
H7	1.976	0.943	-0.883
H8	-0.542	1.124	0.878
H9	-0.542	1.124	-0.878
H10	0.486	-1.160	-0.875
H11	0.486	-1.160	0.875
H12	-1.902	-1.044	-0.808
H13	-1.902	-1.044	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5230	2.5410	3.8688	1.0940	1.0957	1.0957	2.1604	2.1604	2.7619	2.7619	4.1402	4.1402
C2	1.5230		1.5277	2.5337	2.1792	2.1731	2.1731	1.0988	1.0988	2.1546	2.1546	2.7343	2.7343
C3	2.5410	1.5277		1.4554	3.4968	2.8064	2.8064	2.1518	2.1518	1.0983	1.0983	2.0317	2.0317
N4	3.8688	2.5337	1.4554		4.7003	4.1765	4.1765	2.7791	2.7791	2.0768	2.0768	1.0150	1.0150
H5	1.0940	2.1792	3.4968	4.7003		1.7676	1.7676	2.5088	2.5088	3.7698	3.7698	4.8542	4.8542
H6	1.0957	2.1731	2.8064	4.1765	1.7676		1.7659	2.5250	3.0784	3.1200	2.5773	4.6734	4.3574
H7	1.0957	2.1731	2.8064	4.1765	1.7676	1.7659		3.0784	2.5250	2.5773	3.1200	4.3574	4.6734
H8	2.1604	1.0988	2.1518	2.7791	2.5088	2.5250	3.0784		1.7562	3.0582	2.5055	3.0642	2.5594
H9	2.1604	1.0988	2.1518	2.7791	2.5088	3.0784	2.5250	1.7562		2.5055	3.0582	2.5594	3.0642
H10	2.7619	2.1546	1.0983	2.0768	3.7698	3.1200	2.5773	3.0582	2.5055		1.7509	2.3919	2.9242
H11	2.7619	2.1546	1.0983	2.0768	3.7698	2.5773	3.1200	2.5055	3.0582	1.7509		2.9242	2.3919
H12	4.1402	2.7343	2.0317	1.0150	4.8542	4.6734	4.3574	3.0642	2.5594	2.3919	2.9242		1.6164
H13	4.1402	2.7343	2.0317	1.0150	4.8542	4.3574	4.6734	2.5594	3.0642	2.9242	2.3919	1.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.797	C1	C2	H8	109.925
C1	C2	H9	109.925	C2	C1	H5	111.710
C2	C1	H6	111.113	C2	C1	H7	111.113
C2	C3	N4	116.257	C2	C3	H10	109.175
C2	C3	H11	109.175	C3	C2	H8	108.933
C3	C2	H9	108.933	C3	N4	H12	109.357
C3	N4	H13	109.357	N4	C3	H10	108.007
N4	C3	H11	108.007	H5	C1	H6	107.661
H5	C1	H7	107.661	H6	C1	H7	107.385
H8	C2	H9	106.100	H10	C3	H11	105.706
H12	N4	H13	105.553

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.446
2	C	-0.235
3	C	-0.159
4	N	-0.560
5	H	0.140
6	H	0.141
7	H	0.141
8	H	0.117
9	H	0.117
10	H	0.128
11	H	0.128
12	H	0.243
13	H	0.243

	x	y	z	Total
	-0.210	1.320	0.000	1.336
CHELPG
AIM
ESP

	x	y	z
x	6.649	0.583	0.000
y	0.583	6.150	0.000
z	0.000	0.000	5.791

<r²>	111.936
(<r²>)^1/2	10.580

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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