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	hartrees
Energy at 0K	-174.057176
Energy at 298.15K	-174.067668
HF Energy	-173.332998
Nuclear repulsion energy	131.255533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3350	0.68
2	A'	3170	3007	28.88
3	A'	3080	2921	71.10
4	A'	3076	2918	10.77
5	A'	3066	2909	12.28
6	A'	1661	1575	23.07
7	A'	1528	1449	5.74
8	A'	1514	1437	0.76
9	A'	1502	1424	0.02
10	A'	1428	1355	1.90
11	A'	1420	1347	8.09
12	A'	1338	1269	7.11
13	A'	1169	1109	5.39
14	A'	1128	1070	13.40
15	A'	1070	1015	0.48
16	A'	949	901	131.35
17	A'	876	831	62.61
18	A'	452	429	3.13
19	A'	265	251	4.25
20	A"	3623	3437	0.05
21	A"	3164	3001	51.17
22	A"	3136	2975	36.27
23	A"	3109	2949	1.46
24	A"	1520	1442	7.62
25	A"	1409	1336	0.67
26	A"	1341	1272	0.80
27	A"	1261	1196	0.00
28	A"	1049	995	0.13
29	A"	876	831	1.54
30	A"	760	721	1.40
31	A"	305	290	45.26
32	A"	233	221	4.05
33	A"	134	127	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.286	0.000
C2	0.000	0.747	0.000
C3	-0.053	-0.782	0.000
N4	-1.390	-1.374	0.000
H5	1.446	2.379	0.000
H6	1.972	0.940	0.884
H7	1.972	0.940	-0.884
H8	-0.541	1.117	0.880
H9	-0.541	1.117	-0.880
H10	0.484	-1.159	-0.878
H11	0.484	-1.159	0.878
H12	-1.900	-1.032	-0.809
H13	-1.900	-1.032	0.809

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5266	2.5431	3.8752	1.0930	1.0943	1.0943	2.1631	2.1631	2.7641	2.7641	4.1356	4.1356
C2	1.5266		1.5291	2.5355	2.1805	2.1701	2.1701	1.0971	1.0971	2.1535	2.1535	2.7253	2.7253
C3	2.5431	1.5291		1.4627	3.4976	2.8010	2.8010	2.1486	2.1486	1.0961	1.0961	2.0323	2.0323
N4	3.8752	2.5355	1.4627		4.7037	4.1762	4.1762	2.7749	2.7749	2.0807	2.0807	1.0156	1.0156
H5	1.0930	2.1805	3.4976	4.7037		1.7690	1.7690	2.5125	2.5125	3.7700	3.7700	4.8458	4.8458
H6	1.0943	2.1701	2.8010	4.1762	1.7690		1.7682	2.5192	3.0754	3.1185	2.5731	4.6636	4.3462
H7	1.0943	2.1701	2.8010	4.1762	1.7690	1.7682		3.0754	2.5192	2.5731	3.1185	4.3462	4.6636
H8	2.1631	1.0971	2.1486	2.7749	2.5125	2.5192	3.0754		1.7598	3.0531	2.4963	3.0524	2.5437
H9	2.1631	1.0971	2.1486	2.7749	2.5125	3.0754	2.5192	1.7598		2.4963	3.0531	2.5437	3.0524
H10	2.7641	2.1535	1.0961	2.0807	3.7700	3.1185	2.5731	3.0531	2.4963		1.7557	2.3888	2.9234
H11	2.7641	2.1535	1.0961	2.0807	3.7700	2.5731	3.1185	2.4963	3.0531	1.7557		2.9234	2.3888
H12	4.1356	2.7253	2.0323	1.0156	4.8458	4.6636	4.3462	3.0524	2.5437	2.3888	2.9234		1.6176
H13	4.1356	2.7253	2.0323	1.0156	4.8458	4.3462	4.6636	2.5437	3.0524	2.9234	2.3888	1.6176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.658	C1	C2	H8	109.982
C1	C2	H9	109.982	C2	C1	H5	111.614
C2	C1	H6	110.703	C2	C1	H7	110.703
C2	C3	N4	115.862	C2	C3	H10	109.120
C2	C3	H11	109.120	C3	C2	H8	108.688
C3	C2	H9	108.688	C3	N4	H12	108.833
C3	N4	H13	108.833	N4	C3	H10	107.955
N4	C3	H11	107.955	H5	C1	H6	107.947
H5	C1	H7	107.947	H6	C1	H7	107.782
H8	C2	H9	106.648	H10	C3	H11	106.422
H12	N4	H13	105.568

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

using model chemistry: MP2=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: MP2=FULL/6-311G**

States and conformations

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