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	hartrees
Energy at 0K	-173.602207
Energy at 298.15K	-173.612638
HF Energy	-173.208815
Nuclear repulsion energy	129.679773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3356	0.38
2	A'	3143	2986	37.55
3	A'	3059	2906	64.23
4	A'	3054	2902	15.63
5	A'	3039	2887	21.58
6	A'	1748	1661	26.99
7	A'	1581	1502	4.18
8	A'	1568	1490	1.33
9	A'	1557	1479	0.33
10	A'	1485	1411	4.19
11	A'	1440	1368	1.84
12	A'	1384	1315	4.14
13	A'	1167	1109	3.10
14	A'	1112	1056	11.03
15	A'	1053	1000	1.23
16	A'	914	868	37.85
17	A'	729	692	298.81
18	A'	456	434	4.66
19	A'	271	258	5.19
20	A"	3654	3471	0.13
21	A"	3137	2980	68.61
22	A"	3113	2958	35.06
23	A"	3079	2925	6.65
24	A"	1575	1496	6.74
25	A"	1415	1344	0.09
26	A"	1367	1299	0.16
27	A"	1304	1239	0.08
28	A"	1061	1008	0.15
29	A"	892	848	1.15
30	A"	764	726	1.99
31	A"	293	279	56.52
32	A"	228	217	6.59
33	A"	139	132	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	1.316	0.000
C2	0.000	0.765	0.000
C3	-0.049	-0.784	0.000
N4	-1.401	-1.387	0.000
H5	1.451	2.415	0.000
H6	1.992	0.972	0.889
H7	1.992	0.972	-0.889
H8	-0.544	1.136	0.885
H9	-0.544	1.136	-0.885
H10	0.486	-1.165	-0.883
H11	0.486	-1.165	0.883
H12	-1.939	-1.185	-0.839
H13	-1.939	-1.185	0.839

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5455	2.5772	3.9243	1.0984	1.0998	1.0998	2.1830	2.1830	2.8030	2.8030	4.2898	4.2898
C2	1.5455		1.5497	2.5675	2.1975	2.1912	2.1912	1.1028	1.1028	2.1773	2.1773	2.8748	2.8748
C3	2.5772	1.5497		1.4799	3.5336	2.8361	2.8361	2.1711	2.1711	1.1005	1.1005	2.1060	2.1060
N4	3.9243	2.5675	1.4799		4.7527	4.2272	4.2272	2.8074	2.8074	2.0948	2.0948	1.0170	1.0170
H5	1.0984	2.1975	3.5336	4.7527		1.7785	1.7785	2.5297	2.5297	3.8118	3.8118	5.0156	5.0156
H6	1.0998	2.1912	2.8361	4.2272	1.7785		1.7786	2.5409	3.0989	3.1591	2.6152	4.8055	4.4842
H7	1.0998	2.1912	2.8361	4.2272	1.7785	1.7786		3.0989	2.5409	2.6152	3.1591	4.4842	4.8055
H8	2.1830	1.1028	2.1711	2.8074	2.5297	2.5409	3.0989		1.7695	3.0789	2.5209	3.2100	2.7082
H9	2.1830	1.1028	2.1711	2.8074	2.5297	3.0989	2.5409	1.7695		2.5209	3.0789	2.7082	3.2100
H10	2.8030	2.1773	1.1005	2.0948	3.8118	3.1591	2.6152	3.0789	2.5209		1.7658	2.4251	2.9739
H11	2.8030	2.1773	1.1005	2.0948	3.8118	2.6152	3.1591	2.5209	3.0789	1.7658		2.9739	2.4251
H12	4.2898	2.8748	2.1060	1.0170	5.0156	4.8055	4.4842	3.2100	2.7082	2.4251	2.9739		1.6782
H13	4.2898	2.8748	2.1060	1.0170	5.0156	4.4842	4.8055	2.7082	3.2100	2.9739	2.4251	1.6782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.744	C1	C2	H8	109.905
C1	C2	H9	109.905	C2	C1	H5	111.319
C2	C1	H6	110.729	C2	C1	H7	110.729
C2	C3	N4	115.856	C2	C3	H10	109.310
C2	C3	H11	109.310	C3	C2	H8	108.699
C3	C2	H9	108.699	C3	N4	H12	113.719
C3	N4	H13	113.719	N4	C3	H10	107.639
N4	C3	H11	107.639	H5	C1	H6	108.012
H5	C1	H7	108.012	H6	C1	H7	107.910
H8	C2	H9	106.693	H10	C3	H11	106.696
H12	N4	H13	111.200

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

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

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