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	hartrees
Energy at 0K	-173.355190
Energy at 298.15K	-173.365806
HF Energy	-173.355190
Nuclear repulsion energy	131.832325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3364	1.17
2	A'	3212	2906	56.43
3	A'	3160	2858	72.87
4	A'	3150	2849	13.53
5	A'	3135	2836	39.03
6	A'	1793	1622	28.75
7	A'	1628	1473	4.72
8	A'	1615	1461	1.18
9	A'	1604	1451	0.13
10	A'	1537	1390	0.45
11	A'	1530	1384	7.89
12	A'	1442	1304	8.87
13	A'	1222	1105	3.82
14	A'	1164	1053	27.75
15	A'	1090	986	1.08
16	A'	976	883	81.88
17	A'	889	804	110.21
18	A'	475	430	2.64
19	A'	288	261	3.59
20	A"	3797	3435	2.10
21	A"	3209	2903	124.19
22	A"	3189	2885	12.23
23	A"	3153	2852	6.20
24	A"	1614	1460	5.97
25	A"	1496	1353	0.01
26	A"	1429	1293	0.35
27	A"	1345	1217	0.00
28	A"	1106	1000	0.10
29	A"	923	835	0.90
30	A"	796	720	1.26
31	A"	285	258	36.62
32	A"	243	220	9.27
33	A"	140	127	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	1.287	0.000
C2	0.000	0.745	0.000
C3	0.054	-0.780	0.000
N4	1.384	-1.363	0.000
H5	-1.433	2.371	0.000
H6	-1.972	0.953	0.876
H7	-1.972	0.953	-0.876
H8	0.533	1.120	0.871
H9	0.533	1.120	-0.871
H10	-0.475	-1.160	0.868
H11	-0.475	-1.160	-0.868
H12	1.904	-1.085	-0.805
H13	1.904	-1.085	0.805

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5251	2.5425	3.8623	1.0835	1.0849	1.0849	2.1496	2.1496	2.7650	2.7650	4.1671	4.1671
C2	1.5251		1.5268	2.5220	2.1672	2.1674	2.1674	1.0871	1.0871	2.1469	2.1469	2.7615	2.7615
C3	2.5425	1.5268		1.4519	3.4846	2.8062	2.8062	2.1442	2.1442	1.0850	1.0850	2.0407	2.0407
N4	3.8623	2.5220	1.4519		4.6775	4.1702	4.1702	2.7652	2.7652	2.0616	2.0616	0.9981	0.9981
H5	1.0835	2.1672	3.4846	4.6775		1.7512	1.7512	2.4878	2.4878	3.7599	3.7599	4.8716	4.8716
H6	1.0849	2.1674	2.8062	4.1702	1.7512		1.7518	2.5099	3.0577	2.5892	3.1217	4.6907	4.3796
H7	1.0849	2.1674	2.8062	4.1702	1.7512	1.7518		3.0577	2.5099	3.1217	2.5892	4.3796	4.6907
H8	2.1496	1.0871	2.1442	2.7652	2.4878	2.5099	3.0577		1.7411	2.4923	3.0388	3.0905	2.5975
H9	2.1496	1.0871	2.1442	2.7652	2.4878	3.0577	2.5099	1.7411		3.0388	2.4923	2.5975	3.0905
H10	2.7650	2.1469	1.0850	2.0616	3.7599	2.5892	3.1217	2.4923	3.0388		1.7361	2.9096	2.3811
H11	2.7650	2.1469	1.0850	2.0616	3.7599	3.1217	2.5892	3.0388	2.4923	1.7361		2.3811	2.9096
H12	4.1671	2.7615	2.0407	0.9981	4.8716	4.6907	4.3796	3.0905	2.5975	2.9096	2.3811		1.6106
H13	4.1671	2.7615	2.0407	0.9981	4.8716	4.3796	4.6907	2.5975	3.0905	2.3811	2.9096	1.6106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.833	C1	C2	H8	109.617
C1	C2	H9	109.617	C2	C1	H5	111.230
C2	C1	H6	111.163	C2	C1	H7	111.163
C2	C3	N4	115.680	C2	C3	H10	109.404
C2	C3	H11	109.404	C3	C2	H8	109.073
C3	C2	H9	109.073	C3	N4	H12	111.454
C3	N4	H13	111.454	N4	C3	H10	107.834
N4	C3	H11	107.834	H5	C1	H6	107.722
H5	C1	H7	107.722	H6	C1	H7	107.668
H8	C2	H9	106.421	H10	C3	H11	106.266
H12	N4	H13	107.572

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.075
2	C	-0.703
3	C	-0.433
4	N	-0.762
5	H	0.484
6	H	0.394
7	H	0.394
8	H	0.319
9	H	0.319
10	H	0.430
11	H	0.430
12	H	0.101
13	H	0.101

	x	y	z	Total
	0.118	1.389	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	7.306	-0.623	0.000
y	-0.623	7.060	0.000
z	0.000	0.000	6.233

<r²>	112.207
(<r²>)^1/2	10.593

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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