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	hartrees
Energy at 0K	-174.303735
Energy at 298.15K	-174.313964
HF Energy	-174.303735
Nuclear repulsion energy	130.570572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3377	2.84
2	A'	3031	3006	30.77
3	A'	2957	2933	42.41
4	A'	2944	2919	55.98
5	A'	2933	2909	3.36
6	A'	1605	1592	21.58
7	A'	1457	1445	6.68
8	A'	1442	1430	0.75
9	A'	1430	1418	0.01
10	A'	1356	1345	5.18
11	A'	1339	1328	3.80
12	A'	1276	1265	4.10
13	A'	1102	1093	2.23
14	A'	1064	1055	14.73
15	A'	1011	1003	0.15
16	A'	877	870	63.89
17	A'	793	787	117.21
18	A'	431	428	3.61
19	A'	253	251	4.15
20	A"	3483	3455	0.28
21	A"	3021	2997	50.39
22	A"	2986	2962	36.41
23	A"	2958	2934	0.34
24	A"	1448	1436	8.17
25	A"	1341	1330	0.24
26	A"	1277	1266	0.59
27	A"	1196	1186	0.01
28	A"	999	991	0.00
29	A"	829	822	0.89
30	A"	722	716	2.63
31	A"	266	264	33.80
32	A"	213	211	8.97
33	A"	126	125	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.296	0.000
C2	0.000	0.755	0.000
C3	-0.056	-0.779	0.000
N4	-1.389	-1.388	0.000
H5	1.451	2.395	0.000
H6	1.986	0.954	0.887
H7	1.986	0.954	-0.887
H8	-0.545	1.132	0.882
H9	-0.545	1.132	-0.882
H10	0.489	-1.161	-0.880
H11	0.489	-1.161	0.880
H12	-1.919	-1.079	-0.817
H13	-1.919	-1.079	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5298	2.5526	3.8931	1.0987	1.1003	1.1003	2.1702	2.1702	2.7748	2.7748	4.1872	4.1872
C2	1.5298		1.5350	2.5538	2.1892	2.1836	2.1836	1.1034	1.1034	2.1644	2.1644	2.7776	2.7776
C3	2.5526	1.5350		1.4658	3.5129	2.8208	2.8208	2.1609	2.1609	1.1029	1.1029	2.0570	2.0570
N4	3.8931	2.5538	1.4658		4.7298	4.2023	4.2023	2.8001	2.8001	2.0860	2.0860	1.0222	1.0222
H5	1.0987	2.1892	3.5129	4.7298		1.7739	1.7739	2.5210	2.5210	3.7871	3.7871	4.9081	4.9081
H6	1.1003	2.1836	2.8208	4.2023	1.7739		1.7734	2.5369	3.0927	3.1361	2.5914	4.7207	4.4031
H7	1.1003	2.1836	2.8208	4.2023	1.7739	1.7734		3.0927	2.5369	2.5914	3.1361	4.4031	4.7207
H8	2.1702	1.1034	2.1609	2.8001	2.5210	2.5369	3.0927		1.7645	3.0711	2.5154	3.1087	2.6039
H9	2.1702	1.1034	2.1609	2.8001	2.5210	3.0927	2.5369	1.7645		2.5154	3.0711	2.6039	3.1087
H10	2.7748	2.1644	1.1029	2.0860	3.7871	3.1361	2.5914	3.0711	2.5154		1.7594	2.4105	2.9472
H11	2.7748	2.1644	1.1029	2.0860	3.7871	2.5914	3.1361	2.5154	3.0711	1.7594		2.9472	2.4105
H12	4.1872	2.7776	2.0570	1.0222	4.9081	4.7207	4.4031	3.1087	2.6039	2.4105	2.9472		1.6344
H13	4.1872	2.7776	2.0570	1.0222	4.9081	4.4031	4.7207	2.6039	3.1087	2.9472	2.4105	1.6344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.793	C1	C2	H8	109.953
C1	C2	H9	109.953	C2	C1	H5	111.740
C2	C1	H6	111.198	C2	C1	H7	111.198
C2	C3	N4	116.631	C2	C3	H10	109.172
C2	C3	H11	109.172	C3	C2	H8	108.871
C3	C2	H9	108.871	C3	N4	H12	110.264
C3	N4	H13	110.264	N4	C3	H10	107.762
N4	C3	H11	107.762	H5	C1	H6	107.553
H5	C1	H7	107.553	H6	C1	H7	107.387
H8	C2	H9	106.176	H10	C3	H11	105.803
H12	N4	H13	106.149

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.444
2	C	-0.035
3	C	0.082
4	N	-0.769
5	H	0.112
6	H	0.126
7	H	0.126
8	H	0.113
9	H	0.113
10	H	0.111
11	H	0.111
12	H	0.177
13	H	0.177

	x	y	z	Total
	-0.118	1.352	0.000	1.357
CHELPG
AIM
ESP

	x	y	z
x	8.318	0.810	0.000
y	0.810	8.145	0.000
z	0.000	0.000	6.833

<r²>	113.956
(<r²>)^1/2	10.675

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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