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	hartrees
Energy at 0K	-174.288709
Energy at 298.15K	-174.299184
HF Energy	-174.087537
Nuclear repulsion energy	131.058611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3517	1.22
2	A'	3160	3160	34.53
3	A'	3079	3079	43.85
4	A'	3071	3071	40.97
5	A'	3057	3057	17.03
6	A'	1691	1691	20.79
7	A'	1547	1547	2.81
8	A'	1532	1532	0.80
9	A'	1521	1521	0.12
10	A'	1446	1446	1.60
11	A'	1430	1430	5.26
12	A'	1350	1350	11.67
13	A'	1164	1164	5.20
14	A'	1110	1110	12.03
15	A'	1054	1054	1.55
16	A'	940	940	126.35
17	A'	864	864	82.03
18	A'	451	451	2.99
19	A'	268	268	3.93
20	A"	3607	3607	0.34
21	A"	3153	3153	56.59
22	A"	3121	3121	43.01
23	A"	3092	3092	3.91
24	A"	1538	1538	5.71
25	A"	1412	1412	0.39
26	A"	1348	1348	0.49
27	A"	1269	1269	0.00
28	A"	1050	1050	0.07
29	A"	875	875	1.51
30	A"	757	757	1.93
31	A"	310	310	48.50
32	A"	234	234	5.23
33	A"	136	136	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.295	0.000
C2	0.000	0.748	0.000
C3	-0.053	-0.783	0.000
N4	-1.388	-1.382	0.000
H5	1.438	2.387	0.000
H6	1.977	0.957	0.882
H7	1.977	0.957	-0.882
H8	-0.541	1.122	0.877
H9	-0.541	1.122	-0.877
H10	0.485	-1.163	-0.875
H11	0.485	-1.163	0.875
H12	-1.905	-1.053	-0.810
H13	-1.905	-1.053	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5284	2.5515	3.8853	1.0914	1.0928	1.0928	2.1614	2.1614	2.7745	2.7745	4.1562	4.1562
C2	1.5284		1.5324	2.5429	2.1798	2.1747	2.1747	1.0961	1.0961	2.1573	2.1573	2.7440	2.7440
C3	2.5515	1.5324		1.4638	3.5028	2.8151	2.8151	2.1535	2.1535	1.0949	1.0949	2.0400	2.0400
N4	3.8853	2.5429	1.4638		4.7107	4.1921	4.1921	2.7855	2.7855	2.0788	2.0788	1.0160	1.0160
H5	1.0914	2.1798	3.5028	4.7107		1.7642	1.7642	2.5065	2.5065	3.7782	3.7782	4.8642	4.8642
H6	1.0928	2.1747	2.8151	4.1921	1.7642		1.7633	2.5230	3.0756	3.1318	2.5926	4.6875	4.3722
H7	1.0928	2.1747	2.8151	4.1921	1.7642	1.7633		3.0756	2.5230	2.5926	3.1318	4.3722	4.6875
H8	2.1614	1.0961	2.1535	2.7855	2.5065	2.5230	3.0756		1.7543	3.0566	2.5045	3.0721	2.5682
H9	2.1614	1.0961	2.1535	2.7855	2.5065	3.0756	2.5230	1.7543		2.5045	3.0566	2.5682	3.0721
H10	2.7745	2.1573	1.0949	2.0788	3.7782	3.1318	2.5926	3.0566	2.5045		1.7503	2.3934	2.9264
H11	2.7745	2.1573	1.0949	2.0788	3.7782	2.5926	3.1318	2.5045	3.0566	1.7503		2.9264	2.3934
H12	4.1562	2.7440	2.0400	1.0160	4.8642	4.6875	4.3722	3.0721	2.5682	2.3934	2.9264		1.6201
H13	4.1562	2.7440	2.0400	1.0160	4.8642	4.3722	4.6875	2.5682	3.0721	2.9264	2.3934	1.6201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.939	C1	C2	H8	109.788
C1	C2	H9	109.788	C2	C1	H5	111.526
C2	C1	H6	111.040	C2	C1	H7	111.040
C2	C3	N4	116.122	C2	C3	H10	109.259
C2	C3	H11	109.259	C3	C2	H8	108.894
C3	C2	H9	108.894	C3	N4	H12	109.367
C3	N4	H13	109.367	N4	C3	H10	107.802
N4	C3	H11	107.802	H5	C1	H6	107.744
H5	C1	H7	107.744	H6	C1	H7	107.572
H8	C2	H9	106.314	H10	C3	H11	106.135
H12	N4	H13	105.742

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

using model chemistry: B2PLYP/6-31G**

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	-0.326
2	C	-0.194
3	C	-0.050
4	N	-0.612
5	H	0.106
6	H	0.107
7	H	0.107
8	H	0.090
9	H	0.090
10	H	0.104
11	H	0.104
12	H	0.237
13	H	0.237

	x	y	z	Total
	-0.187	1.456	0.000	1.468
CHELPG
AIM
ESP

	x	y	z
x	6.379	0.532	0.000
y	0.532	5.829	0.000
z	0.000	0.000	5.670

<r²>	112.840
(<r²>)^1/2	10.623

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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