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	hartrees
Energy at 0K	-174.319753
Energy at 298.15K	-174.330194
HF Energy	-174.092300
Nuclear repulsion energy	131.084292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3351	0.30
2	A'	3145	3003	29.76
3	A'	3065	2927	38.10
4	A'	3057	2920	42.47
5	A'	3045	2908	10.69
6	A'	1679	1603	19.34
7	A'	1529	1460	2.78
8	A'	1513	1445	0.78
9	A'	1501	1434	0.10
10	A'	1425	1361	2.41
11	A'	1411	1347	4.19
12	A'	1337	1277	10.66
13	A'	1157	1105	5.32
14	A'	1104	1055	11.47
15	A'	1048	1001	1.29
16	A'	937	895	122.37
17	A'	861	822	64.12
18	A'	448	428	2.46
19	A'	265	253	3.07
20	A"	3591	3429	0.02
21	A"	3138	2997	48.98
22	A"	3105	2965	36.66
23	A"	3077	2938	1.98
24	A"	1519	1451	5.50
25	A"	1404	1341	0.24
26	A"	1336	1276	0.47
27	A"	1256	1200	0.01
28	A"	1043	996	0.04
29	A"	866	827	1.25
30	A"	751	717	2.22
31	A"	299	286	40.44
32	A"	229	219	5.04
33	A"	134	128	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.429	1.288	0.000
C2	0.000	0.748	0.000
C3	0.054	-0.782	0.000
N4	1.390	-1.377	0.000
H5	-1.444	2.380	0.000
H6	-1.979	0.948	0.882
H7	-1.979	0.948	-0.882
H8	0.540	1.123	0.877
H9	0.540	1.123	-0.877
H10	-0.483	-1.163	0.876
H11	-0.483	-1.163	-0.876
H12	1.905	-1.039	-0.807
H13	1.905	-1.039	0.807

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5281	2.5469	3.8800	1.0918	1.0933	1.0933	2.1623	2.1623	2.7699	2.7699	4.1453	4.1453
C2	1.5281		1.5312	2.5394	2.1790	2.1755	2.1755	1.0963	1.0963	2.1569	2.1569	2.7336	2.7336
C3	2.5469	1.5312		1.4630	3.4989	2.8109	2.8109	2.1529	2.1529	1.0953	1.0953	2.0356	2.0356
N4	3.8800	2.5394	1.4630		4.7061	4.1872	4.1872	2.7823	2.7823	2.0788	2.0788	1.0149	1.0149
H5	1.0918	2.1790	3.4989	4.7061		1.7649	1.7649	2.5072	2.5072	3.7741	3.7741	4.8532	4.8532
H6	1.0933	2.1755	2.8109	4.1872	1.7649		1.7637	2.5247	3.0772	2.5872	3.1277	4.6776	4.3627
H7	1.0933	2.1755	2.8109	4.1872	1.7649	1.7637		3.0772	2.5247	3.1277	2.5872	4.3627	4.6776
H8	2.1623	1.0963	2.1529	2.7823	2.5072	2.5247	3.0772		1.7548	2.5042	3.0569	3.0615	2.5574
H9	2.1623	1.0963	2.1529	2.7823	2.5072	3.0772	2.5247	1.7548		3.0569	2.5042	2.5574	3.0615
H10	2.7699	2.1569	1.0953	2.0788	3.7741	2.5872	3.1277	2.5042	3.0569		1.7515	2.9235	2.3917
H11	2.7699	2.1569	1.0953	2.0788	3.7741	3.1277	2.5872	3.0569	2.5042	1.7515		2.3917	2.9235
H12	4.1453	2.7336	2.0356	1.0149	4.8532	4.6776	4.3627	3.0615	2.5574	2.9235	2.3917		1.6141
H13	4.1453	2.7336	2.0356	1.0149	4.8532	4.3627	4.6776	2.5574	3.0615	2.3917	2.9235	1.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.711	C1	C2	H8	109.870
C1	C2	H9	109.870	C2	C1	H5	111.461
C2	C1	H6	111.091	C2	C1	H7	111.091
C2	C3	N4	115.992	C2	C3	H10	109.291
C2	C3	H11	109.291	C3	C2	H8	108.926
C3	C2	H9	108.926	C3	N4	H12	109.127
C3	N4	H13	109.127	N4	C3	H10	107.825
N4	C3	H11	107.825	H5	C1	H6	107.745
H5	C1	H7	107.745	H6	C1	H7	107.528
H8	C2	H9	106.328	H10	C3	H11	106.168
H12	N4	H13	105.345

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.399
2	C	-0.191
3	C	-0.129
4	N	-0.539
5	H	0.123
6	H	0.124
7	H	0.124
8	H	0.099
9	H	0.099
10	H	0.112
11	H	0.112
12	H	0.232
13	H	0.232

	x	y	z	Total
	0.178	1.339	0.000	1.351
CHELPG
AIM
ESP

	x	y	z
x	6.572	0.577	0.000
y	0.577	6.068	0.000
z	0.000	0.000	5.740

<r²>	112.608
(<r²>)^1/2	10.612

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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