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	hartrees
Energy at 0K	-174.456393
Energy at 298.15K	-174.466749
HF Energy	-174.456393
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3378	1.48
2	A'	3136	3002	35.12
3	A'	3047	2917	81.07
4	A'	3043	2913	10.29
5	A'	3035	2905	18.78
6	A'	1650	1579	24.66
7	A'	1490	1427	6.83
8	A'	1478	1415	1.48
9	A'	1471	1408	0.45
10	A'	1398	1338	1.08
11	A'	1390	1331	8.98
12	A'	1309	1254	4.08
13	A'	1144	1095	4.58
14	A'	1116	1068	18.49
15	A'	1056	1011	0.20
16	A'	908	869	60.72
17	A'	830	795	114.20
18	A'	453	433	3.49
19	A'	270	258	3.96
20	A"	3613	3459	0.89
21	A"	3120	2987	65.12
22	A"	3096	2964	33.05
23	A"	3069	2938	1.51
24	A"	1476	1413	7.72
25	A"	1378	1319	0.11
26	A"	1314	1258	0.52
27	A"	1232	1180	0.02
28	A"	1032	987	0.02
29	A"	860	824	0.92
30	A"	747	715	2.20
31	A"	270	259	38.08
32	A"	212	203	6.55
33	A"	120	115	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.289	0.000
C2	0.000	0.749	0.000
C3	-0.053	-0.780	0.000
N4	-1.387	-1.374	0.000
H5	1.442	2.387	0.000
H6	1.979	0.947	0.888
H7	1.979	0.947	-0.888
H8	-0.541	1.126	0.883
H9	-0.541	1.126	-0.883
H10	0.485	-1.165	-0.880
H11	0.485	-1.165	0.880
H12	-1.913	-1.066	-0.814
H13	-1.913	-1.066	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5271	2.5455	3.8758	1.0979	1.0996	1.0996	2.1646	2.1646	2.7724	2.7724	4.1685	4.1685
C2	1.5271		1.5306	2.5363	2.1821	2.1784	2.1784	1.1018	1.1018	2.1615	2.1615	2.7601	2.7601
C3	2.5455	1.5306		1.4602	3.5027	2.8113	2.8113	2.1565	2.1565	1.1009	1.1009	2.0500	2.0500
N4	3.8758	2.5363	1.4602		4.7065	4.1845	4.1845	2.7827	2.7827	2.0795	2.0795	1.0166	1.0166
H5	1.0979	2.1821	3.5027	4.7065		1.7754	1.7754	2.5106	2.5106	3.7821	3.7821	4.8830	4.8830
H6	1.0996	2.1784	2.8113	4.1845	1.7754		1.7755	2.5271	3.0855	3.1331	2.5867	4.7010	4.3828
H7	1.0996	2.1784	2.8113	4.1845	1.7754	1.7755		3.0855	2.5271	2.5867	3.1331	4.3828	4.7010
H8	2.1646	1.1018	2.1565	2.7827	2.5106	2.5271	3.0855		1.7655	3.0668	2.5095	3.0927	2.5867
H9	2.1646	1.1018	2.1565	2.7827	2.5106	3.0855	2.5271	1.7655		2.5095	3.0668	2.5867	3.0927
H10	2.7724	2.1615	1.1009	2.0795	3.7821	3.1331	2.5867	3.0668	2.5095		1.7602	2.4009	2.9376
H11	2.7724	2.1615	1.1009	2.0795	3.7821	2.5867	3.1331	2.5095	3.0668	1.7602		2.9376	2.4009
H12	4.1685	2.7601	2.0500	1.0166	4.8830	4.7010	4.3828	3.0927	2.5867	2.4009	2.9376		1.6278
H13	4.1685	2.7601	2.0500	1.0166	4.8830	4.3828	4.7010	2.5867	3.0927	2.9376	2.4009	1.6278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.714	C1	C2	H8	109.794
C1	C2	H9	109.794	C2	C1	H5	111.418
C2	C1	H6	111.010	C2	C1	H7	111.010
C2	C3	N4	115.984	C2	C3	H10	109.367
C2	C3	H11	109.367	C3	C2	H8	108.925
C3	C2	H9	108.925	C3	N4	H12	110.447
C3	N4	H13	110.447	N4	C3	H10	107.755
N4	C3	H11	107.755	H5	C1	H6	107.785
H5	C1	H7	107.785	H6	C1	H7	107.666
H8	C2	H9	106.489	H10	C3	H11	106.161
H12	N4	H13	106.379

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

using model chemistry: wB97X-D/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	0.476
2	C	0.733
3	C	0.772
4	N	-0.230
5	H	-0.174
6	H	-0.155
7	H	-0.155
8	H	-0.290
9	H	-0.290
10	H	-0.304
11	H	-0.304
12	H	-0.039
13	H	-0.039

	x	y	z	Total
	-0.081	1.422	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	7.964	0.686	0.000
y	0.686	7.775	0.000
z	0.000	0.000	6.706

<r²>	112.995
(<r²>)^1/2	10.630

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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