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	hartrees
Energy at 0K	-174.511378
Energy at 298.15K	-174.521712
HF Energy	-174.511378
Nuclear repulsion energy	130.553056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3376	2.18
2	A'	3099	3007	36.51
3	A'	3027	2937	73.79
4	A'	3022	2932	18.00
5	A'	3010	2921	16.46
6	A'	1643	1594	21.79
7	A'	1485	1441	5.02
8	A'	1470	1427	1.14
9	A'	1462	1419	0.16
10	A'	1391	1349	3.33
11	A'	1381	1340	4.98
12	A'	1308	1269	5.15
13	A'	1127	1094	2.44
14	A'	1086	1054	19.21
15	A'	1032	1001	0.47
16	A'	900	873	59.19
17	A'	816	792	116.82
18	A'	444	431	3.13
19	A'	268	260	3.78
20	A"	3559	3454	0.37
21	A"	3091	2999	67.81
22	A"	3066	2975	32.27
23	A"	3037	2947	2.22
24	A"	1473	1430	6.80
25	A"	1372	1332	0.12
26	A"	1308	1269	0.57
27	A"	1228	1191	0.00
28	A"	1024	994	0.03
29	A"	853	828	0.84
30	A"	736	715	1.92
31	A"	266	259	33.45
32	A"	218	212	8.91
33	A"	126	123	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.302	0.000
C2	0.000	0.752	0.000
C3	-0.052	-0.783	0.000
N4	-1.389	-1.386	0.000
H5	1.437	2.401	0.000
H6	1.985	0.965	0.888
H7	1.985	0.965	-0.888
H8	-0.543	1.128	0.883
H9	-0.543	1.128	-0.883
H10	0.486	-1.167	-0.881
H11	0.486	-1.167	0.881
H12	-1.919	-1.087	-0.816
H13	-1.919	-1.087	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5320	2.5580	3.8951	1.0988	1.1003	1.1003	2.1686	2.1686	2.7859	2.7859	4.1938	4.1938
C2	1.5320		1.5358	2.5498	2.1868	2.1853	2.1853	1.1025	1.1025	2.1667	2.1667	2.7803	2.7803
C3	2.5580	1.5358		1.4664	3.5146	2.8275	2.8275	2.1614	2.1614	1.1015	1.1015	2.0599	2.0599
N4	3.8951	2.5498	1.4664		4.7250	4.2072	4.2072	2.7958	2.7958	2.0831	2.0831	1.0182	1.0182
H5	1.0988	2.1868	3.5146	4.7250		1.7753	1.7753	2.5138	2.5138	3.7956	3.7956	4.9082	4.9082
H6	1.1003	2.1853	2.8275	4.2072	1.7753		1.7757	2.5340	3.0912	3.1495	2.6060	4.7283	4.4114
H7	1.1003	2.1853	2.8275	4.2072	1.7753	1.7757		3.0912	2.5340	2.6060	3.1495	4.4114	4.7283
H8	2.1686	1.1025	2.1614	2.7958	2.5138	2.5340	3.0912		1.7653	3.0718	2.5153	3.1117	2.6083
H9	2.1686	1.1025	2.1614	2.7958	2.5138	3.0912	2.5340	1.7653		2.5153	3.0718	2.6083	3.1117
H10	2.7859	2.1667	1.1015	2.0831	3.7956	3.1495	2.6060	3.0718	2.5153		1.7615	2.4077	2.9446
H11	2.7859	2.1667	1.1015	2.0831	3.7956	2.6060	3.1495	2.5153	3.0718	1.7615		2.9446	2.4077
H12	4.1938	2.7803	2.0599	1.0182	4.9082	4.7283	4.4114	3.1117	2.6083	2.4077	2.9446		1.6313
H13	4.1938	2.7803	2.0599	1.0182	4.9082	4.4114	4.7283	2.6083	3.1117	2.9446	2.4077	1.6313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.982	C1	C2	H8	109.725
C1	C2	H9	109.725	C2	C1	H5	111.387
C2	C1	H6	111.176	C2	C1	H7	111.176
C2	C3	N4	116.258	C2	C3	H10	109.379
C2	C3	H11	109.379	C3	C2	H8	108.907
C3	C2	H9	108.907	C3	N4	H12	110.718
C3	N4	H13	110.718	N4	C3	H10	107.582
N4	C3	H11	107.582	H5	C1	H6	107.662
H5	C1	H7	107.662	H6	C1	H7	107.594
H8	C2	H9	106.373	H10	C3	H11	106.186
H12	N4	H13	106.471

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.783
2	C	0.978
3	C	0.972
4	N	-0.128
5	H	-0.296
6	H	-0.263
7	H	-0.263
8	H	-0.390
9	H	-0.390
10	H	-0.416
11	H	-0.416
12	H	-0.085
13	H	-0.085

	x	y	z	Total
	-0.093	1.374	0.000	1.377
CHELPG
AIM
ESP

	x	y	z
x	8.170	0.749	0.000
y	0.749	7.983	0.000
z	0.000	0.000	6.811

<r²>	114.126
(<r²>)^1/2	10.683

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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