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	hartrees
Energy at 0K	-174.307610
Energy at 298.15K	-174.317971
HF Energy	-174.307610
Nuclear repulsion energy	131.145561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3381	1.88
2	A'	3134	3015	32.41
3	A'	3046	2931	68.79
4	A'	3042	2927	26.38
5	A'	3031	2916	11.46
6	A'	1645	1583	23.16
7	A'	1482	1426	6.71
8	A'	1467	1412	1.15
9	A'	1459	1404	0.07
10	A'	1389	1337	1.40
11	A'	1384	1332	8.75
12	A'	1304	1255	4.06
13	A'	1142	1099	4.36
14	A'	1116	1074	18.02
15	A'	1060	1019	0.28
16	A'	907	872	55.22
17	A'	827	795	118.41
18	A'	448	431	3.66
19	A'	266	256	4.01
20	A"	3599	3463	0.70
21	A"	3122	3004	56.55
22	A"	3093	2976	36.67
23	A"	3065	2949	1.07
24	A"	1470	1414	7.75
25	A"	1377	1325	0.14
26	A"	1309	1260	0.56
27	A"	1227	1181	0.01
28	A"	1025	986	0.01
29	A"	851	819	0.90
30	A"	737	709	2.46
31	A"	271	261	34.39
32	A"	220	211	9.26
33	A"	129	124	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.424	1.289	0.000
C2	0.000	0.748	0.000
C3	-0.054	-0.778	0.000
N4	-1.383	-1.376	0.000
H5	1.440	2.387	0.000
H6	1.978	0.947	0.887
H7	1.978	0.947	-0.887
H8	-0.544	1.125	0.882
H9	-0.544	1.125	-0.882
H10	0.487	-1.161	-0.879
H11	0.487	-1.161	0.879
H12	-1.910	-1.068	-0.813
H13	-1.910	-1.068	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5231	2.5407	3.8700	1.0981	1.0998	1.0998	2.1625	2.1625	2.7661	2.7661	4.1632	4.1632
C2	1.5231		1.5270	2.5346	2.1809	2.1767	2.1767	1.1024	1.1024	2.1580	2.1580	2.7585	2.7585
C3	2.5407	1.5270		1.4569	3.4992	2.8093	2.8093	2.1536	2.1536	1.1016	1.1016	2.0469	2.0469
N4	3.8700	2.5346	1.4569		4.7033	4.1806	4.1806	2.7814	2.7814	2.0777	2.0777	1.0168	1.0168
H5	1.0981	2.1809	3.4992	4.7033		1.7740	1.7740	2.5105	2.5105	3.7771	3.7771	4.8803	4.8803
H6	1.0998	2.1767	2.8093	4.1806	1.7740		1.7738	2.5278	3.0851	3.1283	2.5822	4.6977	4.3800
H7	1.0998	2.1767	2.8093	4.1806	1.7740	1.7738		3.0851	2.5278	2.5822	3.1283	4.3800	4.6977
H8	2.1625	1.1024	2.1536	2.7814	2.5105	2.5278	3.0851		1.7636	3.0646	2.5082	3.0903	2.5850
H9	2.1625	1.1024	2.1536	2.7814	2.5105	3.0851	2.5278	1.7636		2.5082	3.0646	2.5850	3.0903
H10	2.7661	2.1580	1.1016	2.0777	3.7771	3.1283	2.5822	3.0646	2.5082		1.7581	2.4004	2.9362
H11	2.7661	2.1580	1.1016	2.0777	3.7771	2.5822	3.1283	2.5082	3.0646	1.7581		2.9362	2.4004
H12	4.1632	2.7585	2.0469	1.0168	4.8803	4.6977	4.3800	3.0903	2.5850	2.4004	2.9362		1.6262
H13	4.1632	2.7585	2.0469	1.0168	4.8803	4.3800	4.6977	2.5850	3.0903	2.9362	2.4004	1.6262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.813	C1	C2	H8	109.872
C1	C2	H9	109.872	C2	C1	H5	111.591
C2	C1	H6	111.147	C2	C1	H7	111.147
C2	C3	N4	116.275	C2	C3	H10	109.299
C2	C3	H11	109.299	C3	C2	H8	108.908
C3	C2	H9	108.908	C3	N4	H12	110.410
C3	N4	H13	110.410	N4	C3	H10	107.793
N4	C3	H11	107.793	H5	C1	H6	107.635
H5	C1	H7	107.635	H6	C1	H7	107.492
H8	C2	H9	106.246	H10	C3	H11	105.880
H12	N4	H13	106.191

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.443
2	C	0.596
3	C	0.751
4	N	-0.271
5	H	-0.168
6	H	-0.133
7	H	-0.133
8	H	-0.238
9	H	-0.238
10	H	-0.272
11	H	-0.272
12	H	-0.032
13	H	-0.032

	x	y	z	Total
	-0.109	1.379	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	8.061	0.720	0.000
y	0.720	7.849	0.000
z	0.000	0.000	6.728

<r²>	112.813
(<r²>)^1/2	10.621

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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