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	hartrees
Energy at 0K	-32.217303
Energy at 298.15K	-32.227419
HF Energy	-32.217303
Nuclear repulsion energy	76.350522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3414	1.36
2	A'	3108	3010	81.97
3	A'	3040	2944	87.39
4	A'	3025	2929	22.71
5	A'	3016	2921	55.71
6	A'	1679	1626	30.91
7	A'	1518	1470	10.86
8	A'	1504	1457	1.53
9	A'	1493	1446	0.16
10	A'	1421	1376	7.71
11	A'	1390	1346	4.05
12	A'	1327	1285	2.50
13	A'	1127	1091	4.08
14	A'	1094	1059	23.36
15	A'	1033	1000	1.22
16	A'	882	854	28.86
17	A'	586	568	315.82
18	A'	431	417	16.99
19	A'	255	247	7.51
20	A"	3653	3537	0.02
21	A"	3111	3013	189.95
22	A"	3091	2994	13.91
23	A"	3053	2957	5.02
24	A"	1510	1463	10.01
25	A"	1359	1317	0.00
26	A"	1310	1269	0.05
27	A"	1222	1184	0.14
28	A"	1012	980	0.41
29	A"	852	825	0.78
30	A"	739	716	6.25
31	A"	243	235	41.39
32	A"	205	199	22.72
33	A"	128	124	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	1.310	0.000
C2	0.000	0.775	0.000
C3	-0.055	-0.787	0.000
N4	-1.417	-1.381	0.000
H5	1.489	2.415	0.000
H6	2.012	0.958	0.893
H7	2.012	0.958	-0.893
H8	-0.540	1.155	0.889
H9	-0.540	1.155	-0.889
H10	0.484	-1.173	-0.886
H11	0.484	-1.173	0.886
H12	-1.961	-1.206	-0.847
H13	-1.961	-1.206	0.847

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5569	2.5885	3.9413	1.1046	1.1061	1.1061	2.1962	2.1962	2.8120	2.8120	4.3317	4.3317
C2	1.5569		1.5630	2.5801	2.2150	2.2090	2.2090	1.1079	1.1079	2.1935	2.1935	2.9130	2.9130
C3	2.5885	1.5630		1.4862	3.5547	2.8492	2.8492	2.1910	2.1910	1.1060	1.1060	2.1274	2.1274
N4	3.9413	2.5801	1.4862		4.7807	4.2465	4.2465	2.8275	2.8275	2.1074	2.1074	1.0218	1.0218
H5	1.1046	2.2150	3.5547	4.7807		1.7862	1.7862	2.5484	2.5484	3.8294	3.8294	5.0722	5.0722
H6	1.1061	2.2090	2.8492	4.2465	1.7862		1.7853	2.5602	3.1192	3.1689	2.6228	4.8474	4.5247
H7	1.1061	2.2090	2.8492	4.2465	1.7862	1.7853		3.1192	2.5602	2.6228	3.1689	4.5247	4.8474
H8	2.1962	1.1079	2.1910	2.8275	2.5484	2.5602	3.1192		1.7780	3.1015	2.5435	3.2570	2.7560
H9	2.1962	1.1079	2.1910	2.8275	2.5484	3.1192	2.5602	1.7780		2.5435	3.1015	2.7560	3.2570
H10	2.8120	2.1935	1.1060	2.1074	3.8294	3.1689	2.6228	3.1015	2.5435		1.7715	2.4451	2.9966
H11	2.8120	2.1935	1.1060	2.1074	3.8294	2.6228	3.1689	2.5435	3.1015	1.7715		2.9966	2.4451
H12	4.3317	2.9130	2.1274	1.0218	5.0722	4.8474	4.5247	3.2570	2.7560	2.4451	2.9966		1.6942
H13	4.3317	2.9130	2.1274	1.0218	5.0722	4.5247	4.8474	2.7560	3.2570	2.9966	2.4451	1.6942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.133	C1	C2	H8	109.865
C1	C2	H9	109.865	C2	C1	H5	111.529
C2	C1	H6	110.966	C2	C1	H7	110.966
C2	C3	N4	115.572	C2	C3	H10	109.343
C2	C3	H11	109.343	C3	C2	H8	109.048
C3	C2	H9	109.048	C3	N4	H12	114.781
C3	N4	H13	114.781	N4	C3	H10	107.880
N4	C3	H11	107.880	H5	C1	H6	107.799
H5	C1	H7	107.799	H6	C1	H7	107.612
H8	C2	H9	106.729	H10	C3	H11	106.431
H12	N4	H13	112.003

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

using model chemistry: B3LYP/CEP-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	-0.479
2	C	-0.127
3	C	-0.314
4	N	-0.453
5	H	0.161
6	H	0.131
7	H	0.131
8	H	0.107
9	H	0.107
10	H	0.136
11	H	0.136
12	H	0.232
13	H	0.232

	x	y	z	Total
	-0.288	1.424	0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	6.381	0.807	0.000
y	0.807	5.835	0.000
z	0.000	0.000	5.421

<r²>	98.401
(<r²>)^1/2	9.920

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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