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	hartrees
Energy at 0K	-174.316893
Energy at 298.15K	-174.327318
HF Energy	-174.316893
Nuclear repulsion energy	131.345295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3373	3.02
2	A'	3123	2997	40.83
3	A'	3046	2923	66.61
4	A'	3040	2918	34.07
5	A'	3025	2903	20.97
6	A'	1723	1654	32.18
7	A'	1522	1460	8.99
8	A'	1506	1445	1.42
9	A'	1492	1432	0.22
10	A'	1420	1363	5.13
11	A'	1411	1354	7.37
12	A'	1332	1278	5.29
13	A'	1157	1110	3.13
14	A'	1115	1070	16.17
15	A'	1057	1015	0.43
16	A'	928	891	137.73
17	A'	857	822	98.77
18	A'	449	431	3.75
19	A'	263	253	4.61
20	A"	3595	3450	0.75
21	A"	3114	2988	73.95
22	A"	3084	2960	42.07
23	A"	3052	2929	3.13
24	A"	1515	1454	10.33
25	A"	1412	1355	0.48
26	A"	1338	1284	0.70
27	A"	1251	1200	0.01
28	A"	1046	1004	0.00
29	A"	864	829	1.68
30	A"	745	715	2.78
31	A"	299	287	48.46
32	A"	226	217	5.93
33	A"	132	127	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.422	1.291	0.000
C2	0.000	0.747	0.000
C3	-0.055	-0.779	0.000
N4	-1.382	-1.377	0.000
H5	1.439	2.384	0.000
H6	1.976	0.953	0.882
H7	1.976	0.953	-0.882
H8	-0.544	1.123	0.877
H9	-0.544	1.123	-0.877
H10	0.486	-1.163	-0.874
H11	0.486	-1.163	0.874
H12	-1.902	-1.063	-0.812
H13	-1.902	-1.063	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5218	2.5422	3.8698	1.0931	1.0947	1.0947	2.1588	2.1588	2.7670	2.7670	4.1526	4.1526
C2	1.5218		1.5272	2.5344	2.1790	2.1735	2.1735	1.0982	1.0982	2.1557	2.1557	2.7484	2.7484
C3	2.5422	1.5272		1.4555	3.4975	2.8111	2.8111	2.1506	2.1506	1.0968	1.0968	2.0375	2.0375
N4	3.8698	2.5344	1.4555		4.7011	4.1812	4.1812	2.7788	2.7788	2.0731	2.0731	1.0141	1.0141
H5	1.0931	2.1790	3.4975	4.7011		1.7639	1.7639	2.5080	2.5080	3.7744	3.7744	4.8682	4.8682
H6	1.0947	2.1735	2.8111	4.1812	1.7639		1.7634	2.5256	3.0775	3.1269	2.5878	4.6873	4.3714
H7	1.0947	2.1735	2.8111	4.1812	1.7639	1.7634		3.0775	2.5256	2.5878	3.1269	4.3714	4.6873
H8	2.1588	1.0982	2.1506	2.7788	2.5080	2.5256	3.0775		1.7538	3.0576	2.5070	3.0778	2.5742
H9	2.1588	1.0982	2.1506	2.7788	2.5080	3.0775	2.5256	1.7538		2.5070	3.0576	2.5742	3.0778
H10	2.7670	2.1557	1.0968	2.0731	3.7744	3.1269	2.5878	3.0576	2.5070		1.7470	2.3911	2.9245
H11	2.7670	2.1557	1.0968	2.0731	3.7744	2.5878	3.1269	2.5070	3.0576	1.7470		2.9245	2.3911
H12	4.1526	2.7484	2.0375	1.0141	4.8682	4.6873	4.3714	3.0778	2.5742	2.3911	2.9245		1.6230
H13	4.1526	2.7484	2.0375	1.0141	4.8682	4.3714	4.6873	2.5742	3.0778	2.9245	2.3911	1.6230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.976	C1	C2	H8	109.916
C1	C2	H9	109.916	C2	C1	H5	111.827
C2	C1	H6	111.286	C2	C1	H7	111.286
C2	C3	N4	116.338	C2	C3	H10	109.385
C2	C3	H11	109.385	C3	C2	H8	108.906
C3	C2	H9	108.906	C3	N4	H12	109.901
C3	N4	H13	109.901	N4	C3	H10	107.805
N4	C3	H11	107.805	H5	C1	H6	107.458
H5	C1	H7	107.458	H6	C1	H7	107.296
H8	C2	H9	105.974	H10	C3	H11	105.580
H12	N4	H13	106.306

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.663
2	C	-0.448
3	C	-0.292
4	N	-0.744
5	H	0.226
6	H	0.221
7	H	0.221
8	H	0.204
9	H	0.204
10	H	0.220
11	H	0.220
12	H	0.315
13	H	0.315

	x	y	z	Total
	-0.249	1.427	0.000	1.448
CHELPG
AIM
ESP

	x	y	z
x	6.856	0.551	0.000
y	0.551	6.404	0.000
z	0.000	0.000	5.970

<r²>	112.510
(<r²>)^1/2	10.607

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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