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	hartrees
Energy at 0K	-174.422450
Energy at 298.15K	-174.432862
HF Energy	-174.422450
Nuclear repulsion energy	130.946638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3330	1.70
2	A'	3131	2996	35.07
3	A'	3052	2920	47.62
4	A'	3044	2913	42.31
5	A'	3028	2897	18.85
6	A'	1702	1628	23.37
7	A'	1534	1467	4.87
8	A'	1519	1453	0.96
9	A'	1508	1443	0.27
10	A'	1432	1370	3.10
11	A'	1417	1356	5.79
12	A'	1338	1280	9.47
13	A'	1157	1107	3.69
14	A'	1110	1062	14.03
15	A'	1053	1007	1.32
16	A'	932	892	141.10
17	A'	859	822	82.47
18	A'	446	427	3.46
19	A'	262	251	4.09
20	A"	3569	3415	0.39
21	A"	3124	2989	57.72
22	A"	3092	2958	43.17
23	A"	3060	2928	4.25
24	A"	1525	1459	7.65
25	A"	1406	1346	0.42
26	A"	1337	1279	0.48
27	A"	1254	1200	0.02
28	A"	1045	999	0.01
29	A"	866	828	1.71
30	A"	749	716	3.19
31	A"	308	295	51.91
32	A"	227	217	5.65
33	A"	132	127	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.297	0.000
C2	0.000	0.749	0.000
C3	-0.055	-0.783	0.000
N4	-1.385	-1.385	0.000
H5	1.437	2.392	0.000
H6	1.980	0.959	0.884
H7	1.980	0.959	-0.884
H8	-0.543	1.126	0.879
H9	-0.543	1.126	-0.879
H10	0.486	-1.166	-0.877
H11	0.486	-1.166	0.877
H12	-1.906	-1.059	-0.812
H13	-1.906	-1.059	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5274	2.5529	3.8847	1.0956	1.0969	1.0969	2.1629	2.1629	2.7780	2.7780	4.1609	4.1609
C2	1.5274		1.5330	2.5438	2.1826	2.1789	2.1789	1.1001	1.1001	2.1613	2.1613	2.7501	2.7501
C3	2.5529	1.5330		1.4600	3.5081	2.8211	2.8211	2.1578	2.1578	1.0987	1.0987	2.0405	2.0405
N4	3.8847	2.5438	1.4600		4.7145	4.1953	4.1953	2.7904	2.7904	2.0774	2.0774	1.0184	1.0184
H5	1.0956	2.1826	3.5081	4.7145		1.7695	1.7695	2.5089	2.5089	3.7860	3.7860	4.8731	4.8731
H6	1.0969	2.1789	2.8211	4.1953	1.7695		1.7686	2.5286	3.0829	3.1387	2.5982	4.6964	4.3799
H7	1.0969	2.1789	2.8211	4.1953	1.7695	1.7686		3.0829	2.5286	2.5982	3.1387	4.3799	4.6964
H8	2.1629	1.1001	2.1578	2.7904	2.5089	2.5286	3.0829		1.7589	3.0651	2.5122	3.0816	2.5766
H9	2.1629	1.1001	2.1578	2.7904	2.5089	3.0829	2.5286	1.7589		2.5122	3.0651	2.5766	3.0816
H10	2.7780	2.1613	1.0987	2.0774	3.7860	3.1387	2.5982	3.0651	2.5122		1.7533	2.3950	2.9298
H11	2.7780	2.1613	1.0987	2.0774	3.7860	2.5982	3.1387	2.5122	3.0651	1.7533		2.9298	2.3950
H12	4.1609	2.7501	2.0405	1.0184	4.8731	4.6964	4.3799	3.0816	2.5766	2.3950	2.9298		1.6244
H13	4.1609	2.7501	2.0405	1.0184	4.8731	4.3799	4.6964	2.5766	3.0816	2.9298	2.3950	1.6244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.064	C1	C2	H8	109.739
C1	C2	H9	109.739	C2	C1	H5	111.575
C2	C1	H6	111.190	C2	C1	H7	111.190
C2	C3	N4	116.388	C2	C3	H10	109.314
C2	C3	H11	109.314	C3	C2	H8	108.957
C3	C2	H9	108.957	C3	N4	H12	109.548
C3	N4	H13	109.548	N4	C3	H10	107.726
N4	C3	H11	107.726	H5	C1	H6	107.620
H5	C1	H7	107.620	H6	C1	H7	107.447
H8	C2	H9	106.146	H10	C3	H11	105.855
H12	N4	H13	105.793

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

using model chemistry: B3PW91/6-31G*

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	-0.512
2	C	-0.315
3	C	-0.187
4	N	-0.735
5	H	0.169
6	H	0.167
7	H	0.167
8	H	0.151
9	H	0.151
10	H	0.164
11	H	0.164
12	H	0.308
13	H	0.308

	x	y	z	Total
	-0.227	1.491	0.000	1.508
CHELPG
AIM
ESP

	x	y	z
x	6.399	0.546	0.000
y	0.546	5.852	0.000
z	0.000	0.000	5.668

<r²>	112.782
(<r²>)^1/2	10.620

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

using model chemistry: B3PW91/6-31G*

States and conformations

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