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	hartrees
Energy at 0K	-174.026845
Energy at 298.15K	-174.037338
HF Energy	-173.316836
Nuclear repulsion energy	131.107407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3558	1.74
2	A'	3153	3153	33.85
3	A'	3077	3077	63.95
4	A'	3071	3071	13.28
5	A'	3060	3060	22.43
6	A'	1757	1757	33.90
7	A'	1549	1549	8.43
8	A'	1534	1534	2.41
9	A'	1526	1526	0.17
10	A'	1456	1456	5.08
11	A'	1442	1442	7.76
12	A'	1356	1356	5.59
13	A'	1179	1179	7.03
14	A'	1135	1135	15.08
15	A'	1073	1073	1.63
16	A'	969	969	175.50
17	A'	886	886	45.70
18	A'	457	457	3.15
19	A'	272	272	4.41
20	A"	3639	3639	0.30
21	A"	3146	3146	66.35
22	A"	3124	3124	31.80
23	A"	3093	3093	3.24
24	A"	1540	1540	9.91
25	A"	1435	1435	0.51
26	A"	1359	1359	0.60
27	A"	1278	1278	0.00
28	A"	1064	1064	0.03
29	A"	879	879	1.83
30	A"	748	748	2.02
31	A"	294	294	50.75
32	A"	231	231	4.62
33	A"	135	135	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.290	0.000
C2	0.000	0.749	0.000
C3	-0.054	-0.782	0.000
N4	-1.391	-1.375	0.000
H5	1.447	2.383	0.000
H6	1.978	0.948	0.883
H7	1.978	0.948	-0.883
H8	-0.541	1.122	0.879
H9	-0.541	1.122	-0.879
H10	0.481	-1.164	-0.876
H11	0.481	-1.164	0.876
H12	-1.903	-1.056	-0.813
H13	-1.903	-1.056	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5290	2.5484	3.8808	1.0930	1.0944	1.0944	2.1645	2.1645	2.7729	2.7729	4.1558	4.1558
C2	1.5290		1.5318	2.5393	2.1822	2.1756	2.1756	1.0974	1.0974	2.1587	2.1587	2.7457	2.7457
C3	2.5484	1.5318		1.4625	3.5023	2.8111	2.8111	2.1528	2.1528	1.0960	1.0960	2.0377	2.0377
N4	3.8808	2.5393	1.4625		4.7091	4.1866	4.1866	2.7810	2.7810	2.0779	2.0779	1.0121	1.0121
H5	1.0930	2.1822	3.5023	4.7091		1.7668	1.7668	2.5123	2.5123	3.7787	3.7787	4.8687	4.8687
H6	1.0944	2.1756	2.8111	4.1866	1.7668		1.7666	2.5251	3.0792	3.1300	2.5884	4.6854	4.3683
H7	1.0944	2.1756	2.8111	4.1866	1.7668	1.7666		3.0792	2.5251	2.5884	3.1300	4.3683	4.6854
H8	2.1645	1.0974	2.1528	2.7810	2.5123	2.5251	3.0792		1.7578	3.0583	2.5044	3.0759	2.5699
H9	2.1645	1.0974	2.1528	2.7810	2.5123	3.0792	2.5251	1.7578		2.5044	3.0583	2.5699	3.0759
H10	2.7729	2.1587	1.0960	2.0779	3.7787	3.1300	2.5884	3.0583	2.5044		1.7529	2.3873	2.9237
H11	2.7729	2.1587	1.0960	2.0779	3.7787	2.5884	3.1300	2.5044	3.0583	1.7529		2.9237	2.3873
H12	4.1558	2.7457	2.0377	1.0121	4.8687	4.6854	4.3683	3.0759	2.5699	2.3873	2.9237		1.6251
H13	4.1558	2.7457	2.0377	1.0121	4.8687	4.3683	4.6854	2.5699	3.0759	2.9237	2.3873	1.6251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.734	C1	C2	H8	109.919
C1	C2	H9	109.919	C2	C1	H5	111.581
C2	C1	H6	110.977	C2	C1	H7	110.977
C2	C3	N4	115.983	C2	C3	H10	109.347
C2	C3	H11	109.347	C3	C2	H8	108.811
C3	C2	H9	108.811	C3	N4	H12	109.517
C3	N4	H13	109.517	N4	C3	H10	107.755
N4	C3	H11	107.755	H5	C1	H6	107.749
H5	C1	H7	107.749	H6	C1	H7	107.635
H8	C2	H9	106.441	H10	C3	H11	106.206
H12	N4	H13	106.800

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

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

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