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	hartrees
Energy at 0K	-174.300057
Energy at 298.15K	-174.310475
HF Energy	-174.300057
Nuclear repulsion energy	131.355241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3372	0.30
2	A'	3137	3004	28.80
3	A'	3050	2921	36.94
4	A'	3039	2910	56.92
5	A'	3028	2900	3.87
6	A'	1666	1596	20.33
7	A'	1505	1442	4.01
8	A'	1489	1426	0.82
9	A'	1478	1415	0.13
10	A'	1404	1344	4.21
11	A'	1401	1342	4.11
12	A'	1322	1266	8.72
13	A'	1155	1107	3.25
14	A'	1115	1068	15.67
15	A'	1057	1012	0.47
16	A'	925	886	112.16
17	A'	856	820	79.05
18	A'	448	429	2.86
19	A'	262	251	3.27
20	A"	3604	3451	0.09
21	A"	3127	2994	46.45
22	A"	3088	2958	40.12
23	A"	3061	2932	0.41
24	A"	1495	1432	6.62
25	A"	1394	1335	0.24
26	A"	1323	1267	0.47
27	A"	1243	1190	0.02
28	A"	1035	991	0.00
29	A"	857	820	1.30
30	A"	743	712	3.01
31	A"	298	286	40.45
32	A"	227	218	5.44
33	A"	134	128	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.285	0.000
C2	0.000	0.747	0.000
C3	-0.056	-0.779	0.000
N4	-1.385	-1.374	0.000
H5	1.445	2.378	0.000
H6	1.976	0.942	0.883
H7	1.976	0.942	-0.883
H8	-0.543	1.124	0.878
H9	-0.543	1.124	-0.878
H10	0.486	-1.160	-0.875
H11	0.486	-1.160	0.875
H12	-1.902	-1.044	-0.808
H13	-1.902	-1.044	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5230	2.5407	3.8684	1.0938	1.0955	1.0955	2.1605	2.1605	2.7613	2.7613	4.1410	4.1410
C2	1.5230		1.5276	2.5335	2.1794	2.1729	2.1729	1.0987	1.0987	2.1544	2.1544	2.7352	2.7352
C3	2.5407	1.5276		1.4554	3.4966	2.8059	2.8059	2.1517	2.1517	1.0982	1.0982	2.0322	2.0322
N4	3.8684	2.5335	1.4554		4.7002	4.1760	4.1760	2.7788	2.7788	2.0768	2.0768	1.0148	1.0148
H5	1.0938	2.1794	3.4966	4.7002		1.7674	1.7674	2.5092	2.5092	3.7693	3.7693	4.8553	4.8553
H6	1.0955	2.1729	2.8059	4.1760	1.7674		1.7656	2.5251	3.0783	3.1192	2.5765	4.6738	4.3578
H7	1.0955	2.1729	2.8059	4.1760	1.7674	1.7656		3.0783	2.5251	2.5765	3.1192	4.3578	4.6738
H8	2.1605	1.0987	2.1517	2.7788	2.5092	2.5251	3.0783		1.7559	3.0579	2.5053	3.0649	2.5603
H9	2.1605	1.0987	2.1517	2.7788	2.5092	3.0783	2.5251	1.7559		2.5053	3.0579	2.5603	3.0649
H10	2.7613	2.1544	1.0982	2.0768	3.7693	3.1192	2.5765	3.0579	2.5053		1.7507	2.3922	2.9245
H11	2.7613	2.1544	1.0982	2.0768	3.7693	2.5765	3.1192	2.5053	3.0579	1.7507		2.9245	2.3922
H12	4.1410	2.7352	2.0322	1.0148	4.8553	4.6738	4.3578	3.0649	2.5603	2.3922	2.9245		1.6166
H13	4.1410	2.7352	2.0322	1.0148	4.8553	4.3578	4.6738	2.5603	3.0649	2.9245	2.3922	1.6166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.783	C1	C2	H8	109.940
C1	C2	H9	109.940	C2	C1	H5	111.734
C2	C1	H6	111.109	C2	C1	H7	111.109
C2	C3	N4	116.252	C2	C3	H10	109.170
C2	C3	H11	109.170	C3	C2	H8	108.931
C3	C2	H9	108.931	C3	N4	H12	109.413
C3	N4	H13	109.413	N4	C3	H10	108.017
N4	C3	H11	108.017	H5	C1	H6	107.657
H5	C1	H7	107.657	H6	C1	H7	107.374
H8	C2	H9	106.087	H10	C3	H11	105.699
H12	N4	H13	105.590

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

using model chemistry: HSEh1PBE/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	-0.441
2	C	-0.229
3	C	-0.157
4	N	-0.556
5	H	0.138
6	H	0.139
7	H	0.139
8	H	0.115
9	H	0.115
10	H	0.126
11	H	0.126
12	H	0.242
13	H	0.242

	x	y	z	Total
	-0.212	1.314	0.000	1.331
CHELPG
AIM
ESP

	x	y	z
x	6.660	0.584	0.000
y	0.584	6.156	0.000
z	0.000	0.000	5.801

<r²>	111.937
(<r²>)^1/2	10.580

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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