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	hartrees
Energy at 0K	-32.283613
Energy at 298.15K	-32.293932
HF Energy	-32.283613
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3516	1.64
2	A'	3142	3142	60.86
3	A'	3073	3073	82.66
4	A'	3068	3068	22.76
5	A'	3056	3056	44.21
6	A'	1692	1692	24.05
7	A'	1516	1516	8.53
8	A'	1505	1505	0.85
9	A'	1496	1496	0.10
10	A'	1425	1425	0.81
11	A'	1407	1407	11.84
12	A'	1317	1317	9.21
13	A'	1145	1145	2.62
14	A'	1108	1108	22.79
15	A'	1054	1054	0.37
16	A'	927	927	141.97
17	A'	859	859	64.16
18	A'	443	443	3.54
19	A'	261	261	4.59
20	A"	3611	3611	0.34
21	A"	3140	3140	116.80
22	A"	3117	3117	58.34
23	A"	3085	3085	2.99
24	A"	1506	1506	8.95
25	A"	1388	1388	0.62
26	A"	1321	1321	0.47
27	A"	1226	1226	0.25
28	A"	1029	1029	0.06
29	A"	853	853	1.69
30	A"	731	731	3.69
31	A"	279	279	58.43
32	A"	217	217	8.07
33	A"	125	125	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	1.289	0.000
C2	0.000	0.757	0.000
C3	-0.055	-0.790	0.000
N4	-1.411	-1.379	0.000
H5	1.475	2.390	0.000
H6	1.997	0.937	0.891
H7	1.997	0.937	-0.891
H8	-0.538	1.137	0.887
H9	-0.538	1.137	-0.887
H10	0.482	-1.177	-0.883
H11	0.482	-1.177	0.883
H12	-1.923	-1.033	-0.816
H13	-1.923	-1.033	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5441	2.5658	3.9115	1.1018	1.1033	1.1033	2.1819	2.1819	2.7920	2.7920	4.1746	4.1746
C2	1.5441		1.5473	2.5596	2.2012	2.1943	2.1943	1.1050	1.1050	2.1794	2.1794	2.7504	2.7504
C3	2.5658	1.5473		1.4789	3.5290	2.8257	2.8257	2.1756	2.1756	1.1035	1.1035	2.0526	2.0526
N4	3.9115	2.5596	1.4789		4.7474	4.2158	4.2158	2.8068	2.8068	2.0988	2.0988	1.0227	1.0227
H5	1.1018	2.2012	3.5290	4.7474		1.7828	1.7828	2.5321	2.5321	3.8066	3.8066	4.8919	4.8919
H6	1.1033	2.1943	2.8257	4.2158	1.7828		1.7813	2.5434	3.1030	3.1480	2.6006	4.7071	4.3876
H7	1.1033	2.1943	2.8257	4.2158	1.7828	1.7813		3.1030	2.5434	2.6006	3.1480	4.3876	4.7071
H8	2.1819	1.1050	2.1756	2.8068	2.5321	2.5434	3.1030		1.7738	3.0867	2.5286	3.0863	2.5752
H9	2.1819	1.1050	2.1756	2.8068	2.5321	3.1030	2.5434	1.7738		2.5286	3.0867	2.5752	3.0863
H10	2.7920	2.1794	1.1035	2.0988	3.8066	3.1480	2.6006	3.0867	2.5286		1.7666	2.4095	2.9475
H11	2.7920	2.1794	1.1035	2.0988	3.8066	2.6006	3.1480	2.5286	3.0867	1.7666		2.9475	2.4095
H12	4.1746	2.7504	2.0526	1.0227	4.8919	4.7071	4.3876	3.0863	2.5752	2.4095	2.9475		1.6314
H13	4.1746	2.7504	2.0526	1.0227	4.8919	4.3876	4.7071	2.5752	3.0863	2.9475	2.4095	1.6314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.191	C1	C2	H8	109.787
C1	C2	H9	109.787	C2	C1	H5	111.506
C2	C1	H6	110.860	C2	C1	H7	110.860
C2	C3	N4	115.495	C2	C3	H10	109.461
C2	C3	H11	109.461	C3	C2	H8	109.081
C3	C2	H9	109.081	C3	N4	H12	108.899
C3	N4	H13	108.899	N4	C3	H10	107.840
N4	C3	H11	107.840	H5	C1	H6	107.902
H5	C1	H7	107.902	H6	C1	H7	107.655
H8	C2	H9	106.759	H10	C3	H11	106.343
H12	N4	H13	105.795

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

using model chemistry: wB97X-D/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	-0.466
2	C	-0.153
3	C	-0.294
4	N	-0.494
5	H	0.166
6	H	0.128
7	H	0.128
8	H	0.108
9	H	0.108
10	H	0.130
11	H	0.130
12	H	0.255
13	H	0.255

	x	y	z	Total
	-0.104	1.675	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	6.406	0.681	0.000
y	0.681	5.964	0.000
z	0.000	0.000	5.475

<r²>	96.242
(<r²>)^1/2	9.810

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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