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	hartrees
Energy at 0K	-173.972307
Energy at 298.15K	-173.982774
HF Energy	-173.304694
Nuclear repulsion energy	131.207841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3350	0.81
2	A'	3207	2985	35.37
3	A'	3124	2907	67.30
4	A'	3120	2903	12.80
5	A'	3108	2892	23.22
6	A'	1717	1598	33.19
7	A'	1561	1453	4.51
8	A'	1548	1441	1.44
9	A'	1540	1433	0.05
10	A'	1469	1367	1.66
11	A'	1456	1354	8.33
12	A'	1368	1273	8.50
13	A'	1174	1092	3.76
14	A'	1137	1058	18.29
15	A'	1074	1000	0.38
16	A'	943	877	87.21
17	A'	867	807	113.09
18	A'	458	426	3.64
19	A'	273	254	4.93
20	A"	3694	3438	0.73
21	A"	3200	2977	62.88
22	A"	3175	2955	36.32
23	A"	3145	2927	3.87
24	A"	1551	1443	7.20
25	A"	1421	1322	0.24
26	A"	1360	1265	0.49
27	A"	1283	1194	0.05
28	A"	1056	982	0.20
29	A"	883	822	1.30
30	A"	761	708	0.62
31	A"	277	257	48.35
32	A"	231	215	8.95
33	A"	134	124	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.288	0.000
C2	0.000	0.752	0.000
C3	-0.053	-0.778	0.000
N4	-1.389	-1.375	0.000
H5	1.446	2.377	0.000
H6	1.974	0.945	0.881
H7	1.974	0.945	-0.881
H8	-0.537	1.124	0.877
H9	-0.537	1.124	-0.877
H10	0.479	-1.158	-0.875
H11	0.479	-1.158	0.875
H12	-1.911	-1.075	-0.814
H13	-1.911	-1.075	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5281	2.5437	3.8787	1.0892	1.0906	1.0906	2.1604	2.1604	2.7666	2.7666	4.1729	4.1729
C2	1.5281		1.5305	2.5398	2.1758	2.1704	2.1704	1.0933	1.0933	2.1541	2.1541	2.7658	2.7658
C3	2.5437	1.5305		1.4638	3.4933	2.8024	2.8024	2.1495	2.1495	1.0920	1.0920	2.0503	2.0503
N4	3.8787	2.5398	1.4638		4.7028	4.1797	4.1797	2.7815	2.7815	2.0747	2.0747	1.0124	1.0124
H5	1.0892	2.1758	3.4933	4.7028		1.7626	1.7626	2.5043	2.5043	3.7679	3.7679	4.8834	4.8834
H6	1.0906	2.1704	2.8024	4.1797	1.7626		1.7627	2.5171	3.0703	3.1211	2.5801	4.6953	4.3789
H7	1.0906	2.1704	2.8024	4.1797	1.7626	1.7627		3.0703	2.5171	2.5801	3.1211	4.3789	4.6953
H8	2.1604	1.0933	2.1495	2.7815	2.5043	2.5171	3.0703		1.7534	3.0506	2.4975	3.0953	2.5932
H9	2.1604	1.0933	2.1495	2.7815	2.5043	3.0703	2.5171	1.7534		2.4975	3.0506	2.5932	3.0953
H10	2.7666	2.1541	1.0920	2.0747	3.7679	3.1211	2.5801	3.0506	2.4975		1.7500	2.3920	2.9279
H11	2.7666	2.1541	1.0920	2.0747	3.7679	2.5801	3.1211	2.4975	3.0506	1.7500		2.9279	2.3920
H12	4.1729	2.7658	2.0503	1.0124	4.8834	4.6953	4.3789	3.0953	2.5932	2.3920	2.9279		1.6290
H13	4.1729	2.7658	2.0503	1.0124	4.8834	4.3789	4.6953	2.5932	3.0953	2.9279	2.3920	1.6290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.539	C1	C2	H8	109.884
C1	C2	H9	109.884	C2	C1	H5	111.363
C2	C1	H6	110.840	C2	C1	H7	110.840
C2	C3	N4	116.015	C2	C3	H10	109.308
C2	C3	H11	109.308	C3	C2	H8	108.868
C3	C2	H9	108.868	C3	N4	H12	110.461
C3	N4	H13	110.461	N4	C3	H10	107.644
N4	C3	H11	107.644	H5	C1	H6	107.916
H5	C1	H7	107.916	H6	C1	H7	107.821
H8	C2	H9	106.614	H10	C3	H11	106.501
H12	N4	H13	107.135

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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