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	hartrees
Energy at 0K	-174.329867
Energy at 298.15K
HF Energy	-174.092341
Nuclear repulsion energy	131.198526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3514	0.27
2	A'	3147	3147	29.60
3	A'	3068	3068	36.17
4	A'	3059	3059	45.12
5	A'	3047	3047	10.01
6	A'	1681	1681	19.47
7	A'	1532	1532	2.95
8	A'	1517	1517	0.70
9	A'	1504	1504	0.11
10	A'	1429	1429	2.32
11	A'	1413	1413	4.37
12	A'	1340	1340	10.37
13	A'	1159	1159	4.84
14	A'	1108	1108	11.99
15	A'	1051	1051	1.22
16	A'	938	938	118.73
17	A'	863	863	69.21
18	A'	449	449	2.44
19	A'	266	266	3.10
20	A"	3596	3596	0.03
21	A"	3141	3141	47.93
22	A"	3107	3107	37.61
23	A"	3079	3079	1.77
24	A"	1523	1523	5.56
25	A"	1407	1407	0.22
26	A"	1339	1339	0.46
27	A"	1258	1258	0.01
28	A"	1046	1046	0.03
29	A"	869	869	1.26
30	A"	753	753	2.25
31	A"	298	298	39.42
32	A"	232	232	5.99
33	A"	137	137	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.429	1.287	0.000
C2	0.000	0.749	0.000
C3	-0.054	-0.781	0.000
N4	-1.390	-1.377	0.000
H5	1.448	2.378	0.000
H6	1.977	0.945	0.881
H7	1.977	0.945	-0.881
H8	-0.539	1.124	0.877
H9	-0.539	1.124	-0.877
H10	0.483	-1.161	-0.875
H11	0.483	-1.161	0.875
H12	-1.906	-1.044	-0.808
H13	-1.906	-1.044	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5273	2.5449	3.8784	1.0913	1.0927	1.0927	2.1615	2.1615	2.7665	2.7665	4.1486	4.1486
C2	1.5273		1.5307	2.5396	2.1795	2.1736	2.1736	1.0956	1.0956	2.1556	2.1556	2.7386	2.7386
C3	2.5449	1.5307		1.4624	3.4978	2.8075	2.8075	2.1520	2.1520	1.0948	1.0948	2.0372	2.0372
N4	3.8784	2.5396	1.4624		4.7063	4.1837	4.1837	2.7827	2.7827	2.0782	2.0782	1.0145	1.0145
H5	1.0913	2.1795	3.4978	4.7063		1.7639	1.7639	2.5082	2.5082	3.7712	3.7712	4.8591	4.8591
H6	1.0927	2.1736	2.8075	4.1837	1.7639		1.7628	2.5231	3.0753	3.1229	2.5823	4.6785	4.3636
H7	1.0927	2.1736	2.8075	4.1837	1.7639	1.7628		3.0753	2.5231	2.5823	3.1229	4.3636	4.6785
H8	2.1615	1.0956	2.1520	2.7827	2.5082	2.5231	3.0753		1.7537	3.0551	2.5031	3.0667	2.5635
H9	2.1615	1.0956	2.1520	2.7827	2.5082	3.0753	2.5231	1.7537		2.5031	3.0551	2.5635	3.0667
H10	2.7665	2.1556	1.0948	2.0782	3.7712	3.1229	2.5823	3.0551	2.5031		1.7497	2.3926	2.9243
H11	2.7665	2.1556	1.0948	2.0782	3.7712	2.5823	3.1229	2.5031	3.0551	1.7497		2.9243	2.3926
H12	4.1486	2.7386	2.0372	1.0145	4.8591	4.6785	4.3636	3.0667	2.5635	2.3926	2.9243		1.6155
H13	4.1486	2.7386	2.0372	1.0145	4.8591	4.3636	4.6785	2.5635	3.0667	2.9243	2.3926	1.6155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.660	C1	C2	H8	109.897
C1	C2	H9	109.897	C2	C1	H5	111.588
C2	C1	H6	111.039	C2	C1	H7	111.039
C2	C3	N4	116.076	C2	C3	H10	109.250
C2	C3	H11	109.250	C3	C2	H8	108.929
C3	C2	H9	108.929	C3	N4	H12	109.334
C3	N4	H13	109.334	N4	C3	H10	107.856
N4	C3	H11	107.856	H5	C1	H6	107.730
H5	C1	H7	107.730	H6	C1	H7	107.534
H8	C2	H9	106.323	H10	C3	H11	106.090
H12	N4	H13	105.529

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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