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	hartrees
Energy at 0K	-174.449890
Energy at 298.15K	-174.460282
HF Energy	-174.449890
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3537	0.21
2	A'	3140	3140	31.88
3	A'	3050	3050	39.95
4	A'	3043	3043	56.84
5	A'	3034	3034	6.33
6	A'	1671	1671	22.01
7	A'	1515	1515	3.81
8	A'	1500	1500	1.30
9	A'	1492	1492	0.17
10	A'	1410	1410	1.88
11	A'	1407	1407	6.37
12	A'	1326	1326	8.47
13	A'	1156	1156	3.34
14	A'	1114	1114	16.41
15	A'	1052	1052	0.55
16	A'	924	924	113.18
17	A'	853	853	81.22
18	A'	453	453	2.78
19	A'	266	266	3.32
20	A"	3620	3620	0.11
21	A"	3125	3125	54.74
22	A"	3093	3093	41.12
23	A"	3067	3067	0.50
24	A"	1500	1500	6.78
25	A"	1394	1394	0.23
26	A"	1327	1327	0.45
27	A"	1247	1247	0.01
28	A"	1040	1040	0.01
29	A"	865	865	1.23
30	A"	752	752	2.53
31	A"	293	293	42.70
32	A"	215	215	4.31
33	A"	122	122	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.286	0.000
C2	0.000	0.749	0.000
C3	-0.056	-0.782	0.000
N4	-1.389	-1.373	0.000
H5	1.449	2.379	0.000
H6	1.978	0.941	0.884
H7	1.978	0.941	-0.884
H8	-0.539	1.126	0.879
H9	-0.539	1.126	-0.879
H10	0.483	-1.163	-0.876
H11	0.483	-1.163	0.876
H12	-1.906	-1.046	-0.810
H13	-1.906	-1.046	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5274	2.5459	3.8751	1.0934	1.0952	1.0952	2.1625	2.1625	2.7671	2.7671	4.1500	4.1500
C2	1.5274		1.5317	2.5364	2.1808	2.1747	2.1747	1.0977	1.0977	2.1577	2.1577	2.7408	2.7408
C3	2.5459	1.5317		1.4585	3.5005	2.8080	2.8080	2.1549	2.1549	1.0972	1.0972	2.0367	2.0367
N4	3.8751	2.5364	1.4585		4.7045	4.1800	4.1800	2.7817	2.7817	2.0783	2.0783	1.0145	1.0145
H5	1.0934	2.1808	3.5005	4.7045		1.7685	1.7685	2.5093	2.5093	3.7737	3.7737	4.8625	4.8625
H6	1.0952	2.1747	2.8080	4.1800	1.7685		1.7670	2.5240	3.0783	3.1232	2.5803	4.6798	4.3634
H7	1.0952	2.1747	2.8080	4.1800	1.7685	1.7670		3.0783	2.5240	2.5803	3.1232	4.3634	4.6798
H8	2.1625	1.0977	2.1549	2.7817	2.5093	2.5240	3.0783		1.7576	3.0598	2.5064	3.0718	2.5671
H9	2.1625	1.0977	2.1549	2.7817	2.5093	3.0783	2.5240	1.7576		2.5064	3.0598	2.5671	3.0718
H10	2.7671	2.1577	1.0972	2.0783	3.7737	3.1232	2.5803	3.0598	2.5064		1.7525	2.3933	2.9267
H11	2.7671	2.1577	1.0972	2.0783	3.7737	2.5803	3.1232	2.5064	3.0598	1.7525		2.9267	2.3933
H12	4.1500	2.7408	2.0367	1.0145	4.8625	4.6798	4.3634	3.0718	2.5671	2.3933	2.9267		1.6192
H13	4.1500	2.7408	2.0367	1.0145	4.8625	4.3634	4.6798	2.5671	3.0718	2.9267	2.3933	1.6192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.661	C1	C2	H8	109.849
C1	C2	H9	109.849	C2	C1	H5	111.561
C2	C1	H6	110.965	C2	C1	H7	110.965
C2	C3	N4	116.017	C2	C3	H10	109.203
C2	C3	H11	109.203	C3	C2	H8	108.957
C3	C2	H9	108.957	C3	N4	H12	109.575
C3	N4	H13	109.575	N4	C3	H10	107.982
N4	C3	H11	107.982	H5	C1	H6	107.811
H5	C1	H7	107.811	H6	C1	H7	107.556
H8	C2	H9	106.366	H10	C3	H11	105.988
H12	N4	H13	105.885

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.424
2	C	-0.217
3	C	-0.145
4	N	-0.561
5	H	0.135
6	H	0.133
7	H	0.133
8	H	0.108
9	H	0.108
10	H	0.121
11	H	0.121
12	H	0.243
13	H	0.243

	x	y	z	Total
	-0.196	1.342	0.000	1.357
CHELPG
AIM
ESP

	x	y	z
x	6.608	0.543	0.000
y	0.543	6.113	0.000
z	0.000	0.000	5.827

<r²>	112.206
(<r²>)^1/2	10.593

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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