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	hartrees
Energy at 0K	-174.192362
Energy at 298.15K	-174.202591
HF Energy	-174.192362
Nuclear repulsion energy	129.781229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3397	1.20
2	A'	3063	3021	38.23
3	A'	2975	2933	46.20
4	A'	2965	2924	64.50
5	A'	2952	2911	9.55
6	A'	1668	1645	25.17
7	A'	1507	1487	6.76
8	A'	1492	1472	1.01
9	A'	1479	1459	0.49
10	A'	1408	1388	6.78
11	A'	1369	1351	2.73
12	A'	1316	1298	2.48
13	A'	1122	1106	7.05
14	A'	1090	1075	14.18
15	A'	1030	1016	0.19
16	A'	876	864	26.05
17	A'	604	595	311.04
18	A'	440	434	11.42
19	A'	258	254	6.21
20	A"	3563	3513	0.03
21	A"	3054	3012	67.40
22	A"	3019	2977	43.39
23	A"	2987	2946	1.71
24	A"	1500	1479	9.06
25	A"	1359	1340	0.05
26	A"	1304	1286	0.18
27	A"	1230	1213	0.00
28	A"	1022	1007	0.54
29	A"	856	844	1.22
30	A"	745	735	4.65
31	A"	289	285	50.94
32	A"	215	212	7.49
33	A"	134	132	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.439	1.310	0.000
C2	0.000	0.766	0.000
C3	-0.056	-0.782	0.000
N4	-1.394	-1.382	0.000
H5	1.459	2.414	0.000
H6	1.994	0.964	0.891
H7	1.994	0.964	-0.891
H8	-0.547	1.143	0.887
H9	-0.547	1.143	-0.887
H10	0.491	-1.162	-0.884
H11	0.491	-1.162	0.884
H12	-1.939	-1.197	-0.844
H13	-1.939	-1.197	0.844

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5387	2.5712	3.9084	1.1035	1.1055	1.1055	2.1824	2.1824	2.7919	2.7919	4.2908	4.2908
C2	1.5387		1.5486	2.5609	2.2003	2.1933	2.1933	1.1088	1.1088	2.1775	2.1775	2.8854	2.8854
C3	2.5712	1.5486		1.4665	3.5359	2.8365	2.8365	2.1756	2.1756	1.1073	1.1073	2.1049	2.1049
N4	3.9084	2.5609	1.4665		4.7481	4.2165	4.2165	2.8074	2.8074	2.0935	2.0935	1.0219	1.0219
H5	1.1035	2.2003	3.5359	4.7481		1.7837	1.7837	2.5349	2.5349	3.8085	3.8085	5.0291	5.0291
H6	1.1055	2.1933	2.8365	4.2165	1.7837		1.7826	2.5479	3.1074	3.1520	2.6042	4.8117	4.4880
H7	1.1055	2.1933	2.8365	4.2165	1.7837	1.7826		3.1074	2.5479	2.6042	3.1520	4.4880	4.8117
H8	2.1824	1.1088	2.1756	2.8074	2.5349	2.5479	3.1074		1.7750	3.0875	2.5285	3.2266	2.7229
H9	2.1824	1.1088	2.1756	2.8074	2.5349	3.1074	2.5479	1.7750		2.5285	3.0875	2.7229	3.2266
H10	2.7919	2.1775	1.1073	2.0935	3.8085	3.1520	2.6042	3.0875	2.5285		1.7687	2.4304	2.9821
H11	2.7919	2.1775	1.1073	2.0935	3.8085	2.6042	3.1520	2.5285	3.0875	1.7687		2.9821	2.4304
H12	4.2908	2.8854	2.1049	1.0219	5.0291	4.8117	4.4880	3.2266	2.7229	2.4304	2.9821		1.6884
H13	4.2908	2.8854	2.1049	1.0219	5.0291	4.4880	4.8117	2.7229	3.2266	2.9821	2.4304	1.6884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.783	C1	C2	H8	109.975
C1	C2	H9	109.975	C2	C1	H5	111.711
C2	C1	H6	111.031	C2	C1	H7	111.031
C2	C3	N4	116.260	C2	C3	H10	109.011
C2	C3	H11	109.011	C3	C2	H8	108.780
C3	C2	H9	108.780	C3	N4	H12	114.351
C3	N4	H13	114.351	N4	C3	H10	108.041
N4	C3	H11	108.041	H5	C1	H6	107.705
H5	C1	H7	107.705	H6	C1	H7	107.469
H8	C2	H9	106.332	H10	C3	H11	105.997
H12	N4	H13	111.414

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.458
2	C	-0.276
3	C	-0.167
4	N	-0.676
5	H	0.149
6	H	0.149
7	H	0.149
8	H	0.134
9	H	0.134
10	H	0.151
11	H	0.151
12	H	0.279
13	H	0.279

	x	y	z	Total
	-0.420	1.259	0.000	1.327
CHELPG
AIM
ESP

	x	y	z
x	6.507	0.694	0.000
y	0.694	5.870	0.000
z	0.000	0.000	5.746

<r²>	114.868
(<r²>)^1/2	10.718

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

using model chemistry: PBEPBE/6-31G

States and conformations

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