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	hartrees
Energy at 0K	-173.549831
Energy at 298.15K	-173.560140
HF Energy	-173.549831
Nuclear repulsion energy	131.810353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3362	0.20
2	A'	3069	3020	16.99
3	A'	2975	2927	25.82
4	A'	2954	2907	54.28
5	A'	2941	2894	3.86
6	A'	1591	1566	21.45
7	A'	1436	1413	6.25
8	A'	1417	1394	1.21
9	A'	1404	1381	0.18
10	A'	1339	1317	6.09
11	A'	1335	1314	6.25
12	A'	1260	1240	4.58
13	A'	1143	1125	4.95
14	A'	1105	1087	12.80
15	A'	1058	1041	0.18
16	A'	885	871	66.81
17	A'	819	806	137.97
18	A'	442	435	4.29
19	A'	250	246	4.26
20	A"	3499	3443	0.52
21	A"	3052	3003	26.67
22	A"	3003	2955	34.90
23	A"	2977	2929	0.54
24	A"	1424	1401	9.46
25	A"	1333	1312	0.41
26	A"	1266	1246	0.59
27	A"	1190	1171	0.04
28	A"	992	976	0.06
29	A"	822	809	1.47
30	A"	723	711	4.45
31	A"	298	293	39.90
32	A"	222	219	7.39
33	A"	137	135	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.418	1.263	0.000
C2	0.000	0.745	0.000
C3	-0.060	-0.768	0.000
N4	-1.377	-1.358	0.000
H5	1.465	2.363	0.000
H6	1.969	0.905	0.887
H7	1.969	0.905	-0.887
H8	-0.550	1.124	0.883
H9	-0.550	1.124	-0.883
H10	0.495	-1.150	-0.880
H11	0.495	-1.150	0.880
H12	-1.901	-1.027	-0.816
H13	-1.901	-1.027	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5099	2.5120	3.8318	1.1014	1.1040	1.1040	2.1623	2.1623	2.7293	2.7293	4.1141	4.1141
C2	1.5099		1.5146	2.5139	2.1823	2.1661	2.1661	1.1077	1.1077	2.1477	2.1477	2.7239	2.7239
C3	2.5120	1.5146		1.4431	3.4828	2.7763	2.7763	2.1453	2.1453	1.1083	1.1083	2.0301	2.0301
N4	3.8318	2.5139	1.4431		4.6820	4.1365	4.1365	2.7614	2.7614	2.0792	2.0792	1.0244	1.0244
H5	1.1014	2.1823	3.4828	4.6820		1.7796	1.7796	2.5248	2.5248	3.7494	3.7494	4.8461	4.8461
H6	1.1040	2.1661	2.7763	4.1365	1.7796		1.7749	2.5293	3.0876	3.0860	2.5299	4.6493	4.3266
H7	1.1040	2.1661	2.7763	4.1365	1.7796	1.7749		3.0876	2.5293	2.5299	3.0860	4.3266	4.6493
H8	2.1623	1.1077	2.1453	2.7614	2.5248	2.5293	3.0876		1.7669	3.0621	2.5035	3.0561	2.5410
H9	2.1623	1.1077	2.1453	2.7614	2.5248	3.0876	2.5293	1.7669		2.5035	3.0621	2.5410	3.0561
H10	2.7293	2.1477	1.1083	2.0792	3.7494	3.0860	2.5299	3.0621	2.5035		1.7594	2.4002	2.9380
H11	2.7293	2.1477	1.1083	2.0792	3.7494	2.5299	3.0860	2.5035	3.0621	1.7594		2.9380	2.4002
H12	4.1141	2.7239	2.0301	1.0244	4.8461	4.6493	4.3266	3.0561	2.5410	2.4002	2.9380		1.6318
H13	4.1141	2.7239	2.0301	1.0244	4.8461	4.3266	4.6493	2.5410	3.0561	2.9380	2.4002	1.6318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.315	C1	C2	H8	110.453
C1	C2	H9	110.453	C2	C1	H5	112.443
C2	C1	H6	110.980	C2	C1	H7	110.980
C2	C3	N4	116.393	C2	C3	H10	108.949
C2	C3	H11	108.949	C3	C2	H8	108.799
C3	C2	H9	108.799	C3	N4	H12	109.546
C3	N4	H13	109.546	N4	C3	H10	108.446
N4	C3	H11	108.446	H5	C1	H6	107.596
H5	C1	H7	107.596	H6	C1	H7	107.003
H8	C2	H9	105.792	H10	C3	H11	105.069
H12	N4	H13	105.589

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

using model chemistry: LSDA/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	-0.474
2	C	-0.231
3	C	-0.218
4	N	-0.509
5	H	0.147
6	H	0.148
7	H	0.148
8	H	0.119
9	H	0.119
10	H	0.131
11	H	0.131
12	H	0.245
13	H	0.245

	x	y	z	Total
	-0.258	1.280	0.000	1.306
CHELPG
AIM
ESP

	x	y	z
x	6.917	0.598	0.000
y	0.598	6.345	0.000
z	0.000	0.000	5.994

<r²>	110.739
(<r²>)^1/2	10.523

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

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

States and conformations

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