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	hartrees
Energy at 0K	-32.298821
Energy at 298.15K	-32.309151
HF Energy	-32.298821
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3497	3.13
2	A'	3116	3116	54.73
3	A'	3041	3041	77.82
4	A'	3037	3037	34.07
5	A'	3025	3025	33.22
6	A'	1708	1708	33.02
7	A'	1524	1524	6.96
8	A'	1511	1511	1.33
9	A'	1502	1502	0.16
10	A'	1424	1424	1.05
11	A'	1411	1411	11.52
12	A'	1324	1324	8.56
13	A'	1144	1144	3.62
14	A'	1106	1106	22.42
15	A'	1046	1046	0.36
16	A'	925	925	146.03
17	A'	854	854	76.88
18	A'	444	444	3.79
19	A'	262	262	4.82
20	A"	3584	3584	1.42
21	A"	3110	3110	98.54
22	A"	3082	3082	54.28
23	A"	3053	3053	2.88
24	A"	1512	1512	8.52
25	A"	1395	1395	0.68
26	A"	1326	1326	0.73
27	A"	1241	1241	0.00
28	A"	1035	1035	0.12
29	A"	859	859	1.53
30	A"	742	742	1.62
31	A"	276	276	51.27
32	A"	215	215	7.11
33	A"	116	116	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.439	1.296	0.000
C2	0.000	0.753	0.000
C3	-0.053	-0.787	0.000
N4	-1.401	-1.383	0.000
H5	1.456	2.392	0.000
H6	1.989	0.952	0.886
H7	1.989	0.952	-0.886
H8	-0.540	1.130	0.882
H9	-0.540	1.130	-0.882
H10	0.484	-1.170	-0.878
H11	0.484	-1.170	0.878
H12	-1.916	-1.054	-0.815
H13	-1.916	-1.054	0.815

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5379	2.5623	3.9038	1.0963	1.0977	1.0977	2.1731	2.1731	2.7867	2.7867	4.1767	4.1767
C2	1.5379		1.5415	2.5546	2.1919	2.1863	2.1863	1.1003	1.1003	2.1696	2.1696	2.7575	2.7575
C3	2.5623	1.5415		1.4735	3.5191	2.8249	2.8249	2.1655	2.1655	1.0986	1.0986	2.0511	2.0511
N4	3.9038	2.5546	1.4735		4.7338	4.2104	4.2104	2.7984	2.7984	2.0903	2.0903	1.0188	1.0188
H5	1.0963	2.1919	3.5191	4.7338		1.7724	1.7724	2.5208	2.5208	3.7956	3.7956	4.8899	4.8899
H6	1.0977	2.1863	2.8249	4.2104	1.7724		1.7716	2.5353	3.0905	3.1436	2.6020	4.7083	4.3910
H7	1.0977	2.1863	2.8249	4.2104	1.7724	1.7716		3.0905	2.5353	2.6020	3.1436	4.3910	4.7083
H8	2.1731	1.1003	2.1655	2.7984	2.5208	2.5353	3.0905		1.7631	3.0721	2.5181	3.0890	2.5822
H9	2.1731	1.1003	2.1655	2.7984	2.5208	3.0905	2.5353	1.7631		2.5181	3.0721	2.5822	3.0890
H10	2.7867	2.1696	1.0986	2.0903	3.7956	3.1436	2.6020	3.0721	2.5181		1.7566	2.4040	2.9398
H11	2.7867	2.1696	1.0986	2.0903	3.7956	2.6020	3.1436	2.5181	3.0721	1.7566		2.9398	2.4040
H12	4.1767	2.7575	2.0511	1.0188	4.8899	4.7083	4.3910	3.0890	2.5822	2.4040	2.9398		1.6302
H13	4.1767	2.7575	2.0511	1.0188	4.8899	4.3910	4.7083	2.5822	3.0890	2.9398	2.4040	1.6302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.625	C1	C2	H8	109.804
C1	C2	H9	109.804	C2	C1	H5	111.526
C2	C1	H6	110.996	C2	C1	H7	110.996
C2	C3	N4	115.817	C2	C3	H10	109.381
C2	C3	H11	109.381	C3	C2	H8	108.966
C3	C2	H9	108.966	C3	N4	H12	109.410
C3	N4	H13	109.410	N4	C3	H10	107.832
N4	C3	H11	107.832	H5	C1	H6	107.773
H5	C1	H7	107.773	H6	C1	H7	107.604
H8	C2	H9	106.482	H10	C3	H11	106.159
H12	N4	H13	106.264

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.556
2	C	-0.270
3	C	-0.282
4	N	-0.634
5	H	0.184
6	H	0.168
7	H	0.168
8	H	0.147
9	H	0.147
10	H	0.163
11	H	0.163
12	H	0.301
13	H	0.301

	x	y	z	Total
	-0.172	1.552	0.000	1.562
CHELPG
AIM
ESP

	x	y	z
x	7.021	0.502	0.000
y	0.502	6.617	0.000
z	0.000	0.000	6.272

<r²>	96.192
(<r²>)^1/2	9.808

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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