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	hartrees
Energy at 0K	-32.230910
Energy at 298.15K	-32.241132
HF Energy	-32.230910
Nuclear repulsion energy	76.618964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3396	3.46
2	A'	3066	2988	64.24
3	A'	2989	2913	89.82
4	A'	2977	2901	18.72
5	A'	2967	2891	48.99
6	A'	1699	1656	34.24
7	A'	1531	1492	7.80
8	A'	1516	1477	1.16
9	A'	1504	1466	0.26
10	A'	1427	1390	6.34
11	A'	1394	1358	5.11
12	A'	1333	1299	3.97
13	A'	1125	1096	3.06
14	A'	1093	1065	25.48
15	A'	1027	1000	1.05
16	A'	880	858	25.67
17	A'	632	615	311.49
18	A'	435	424	9.77
19	A'	259	252	5.38
20	A"	3611	3519	0.71
21	A"	3063	2985	140.19
22	A"	3041	2963	19.78
23	A"	3004	2927	5.62
24	A"	1521	1483	8.34
25	A"	1373	1338	0.02
26	A"	1316	1282	0.22
27	A"	1240	1208	0.06
28	A"	1024	998	0.40
29	A"	860	838	0.78
30	A"	749	730	2.87
31	A"	252	246	38.84
32	A"	208	203	13.89
33	A"	124	121	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	1.320	0.000
C2	0.000	0.769	0.000
C3	-0.052	-0.788	0.000
N4	-1.407	-1.388	0.000
H5	1.462	2.419	0.000
H6	2.003	0.980	0.888
H7	2.003	0.980	-0.888
H8	-0.543	1.144	0.883
H9	-0.543	1.144	-0.883
H10	0.486	-1.169	-0.880
H11	0.486	-1.169	0.880
H12	-1.948	-1.211	-0.843
H13	-1.948	-1.211	0.843

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5514	2.5887	3.9367	1.0983	1.0998	1.0998	2.1870	2.1870	2.8107	2.8107	4.3210	4.3210
C2	1.5514		1.5577	2.5754	2.2040	2.2008	2.2008	1.1023	1.1023	2.1834	2.1834	2.9033	2.9033
C3	2.5887	1.5577		1.4815	3.5459	2.8520	2.8520	2.1798	2.1798	1.1003	1.1003	2.1177	2.1177
N4	3.9367	2.5754	1.4815		4.7665	4.2447	4.2447	2.8174	2.8174	2.0992	2.0992	1.0172	1.0172
H5	1.0983	2.2040	3.5459	4.7665		1.7754	1.7754	2.5344	2.5344	3.8205	3.8205	5.0514	5.0514
H6	1.0998	2.2008	2.8520	4.2447	1.7754		1.7751	2.5508	3.1052	3.1686	2.6295	4.8380	4.5182
H7	1.0998	2.2008	2.8520	4.2447	1.7754	1.7751		3.1052	2.5508	2.6295	3.1686	4.5182	4.8380
H8	2.1870	1.1023	2.1798	2.8174	2.5344	2.5508	3.1052		1.7665	3.0851	2.5312	3.2407	2.7432
H9	2.1870	1.1023	2.1798	2.8174	2.5344	3.1052	2.5508	1.7665		2.5312	3.0851	2.7432	3.2407
H10	2.8107	2.1834	1.1003	2.0992	3.8205	3.1686	2.6295	3.0851	2.5312		1.7610	2.4354	2.9831
H11	2.8107	2.1834	1.1003	2.0992	3.8205	2.6295	3.1686	2.5312	3.0851	1.7610		2.9831	2.4354
H12	4.3210	2.9033	2.1177	1.0172	5.0514	4.8380	4.5182	3.2407	2.7432	2.4354	2.9831		1.6852
H13	4.3210	2.9033	2.1177	1.0172	5.0514	4.5182	4.8380	2.7432	3.2407	2.9831	2.4354	1.6852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.735	C1	C2	H8	109.840
C1	C2	H9	109.840	C2	C1	H5	111.416
C2	C1	H6	111.075	C2	C1	H7	111.075
C2	C3	N4	115.834	C2	C3	H10	109.249
C2	C3	H11	109.249	C3	C2	H8	108.857
C3	C2	H9	108.857	C3	N4	H12	114.614
C3	N4	H13	114.614	N4	C3	H10	107.890
N4	C3	H11	107.890	H5	C1	H6	107.742
H5	C1	H7	107.742	H6	C1	H7	107.617
H8	C2	H9	106.511	H10	C3	H11	106.309
H12	N4	H13	111.855

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

using model chemistry: B3LYP/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	-0.473
2	C	-0.177
3	C	-0.244
4	N	-0.543
5	H	0.147
6	H	0.140
7	H	0.140
8	H	0.112
9	H	0.112
10	H	0.136
11	H	0.136
12	H	0.257
13	H	0.257

	x	y	z	Total
	-0.327	1.273	0.000	1.315
CHELPG
AIM
ESP

	x	y	z
x	7.033	0.584	0.000
y	0.584	6.624	0.000
z	0.000	0.000	6.278

<r²>	98.376
(<r²>)^1/2	9.918

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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