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	hartrees
Energy at 0K	-173.605699
Energy at 298.15K	-173.615938
HF Energy	-173.605699
Nuclear repulsion energy	132.093573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3424	1.05
2	A'	3046	3046	17.55
3	A'	2958	2958	30.58
4	A'	2940	2940	53.09
5	A'	2928	2928	2.08
6	A'	1581	1581	28.18
7	A'	1433	1433	11.50
8	A'	1416	1416	1.23
9	A'	1404	1404	0.01
10	A'	1337	1337	11.90
11	A'	1333	1333	3.60
12	A'	1260	1260	0.91
13	A'	1128	1128	13.51
14	A'	1102	1102	7.99
15	A'	1049	1049	0.04
16	A'	877	877	32.01
17	A'	762	762	168.72
18	A'	441	441	5.97
19	A'	253	253	5.61
20	A"	3505	3505	4.03
21	A"	3028	3028	28.80
22	A"	2986	2986	30.10
23	A"	2958	2958	0.33
24	A"	1421	1421	11.73
25	A"	1323	1323	0.20
26	A"	1262	1262	0.54
27	A"	1185	1185	0.03
28	A"	988	988	0.07
29	A"	820	820	0.93
30	A"	721	721	3.90
31	A"	265	265	31.47
32	A"	214	214	13.44
33	A"	135	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.417	1.258	0.000
C2	0.000	0.748	0.000
C3	-0.060	-0.761	0.000
N4	-1.373	-1.352	0.000
H5	1.467	2.355	0.000
H6	1.964	0.900	0.885
H7	1.964	0.900	-0.885
H8	-0.547	1.127	0.882
H9	-0.547	1.127	-0.882
H10	0.493	-1.142	-0.877
H11	0.493	-1.142	0.877
H12	-1.908	-1.065	-0.822
H13	-1.908	-1.065	0.822

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5055	2.5009	3.8201	1.0981	1.1008	1.1008	2.1560	2.1560	2.7167	2.7167	4.1382	4.1382
C2	1.5055		1.5099	2.5092	2.1759	2.1600	2.1600	1.1042	1.1042	2.1409	2.1409	2.7576	2.7576
C3	2.5009	1.5099		1.4398	3.4697	2.7643	2.7643	2.1391	2.1391	1.1047	1.1047	2.0453	2.0453
N4	3.8201	2.5092	1.4398		4.6700	4.1225	4.1225	2.7577	2.7577	2.0722	2.0722	1.0220	1.0220
H5	1.0981	2.1759	3.4697	4.6700		1.7737	1.7737	2.5183	2.5183	3.7342	3.7342	4.8750	4.8750
H6	1.1008	2.1600	2.7643	4.1225	1.7737		1.7707	2.5212	3.0787	3.0728	2.5171	4.6663	4.3432
H7	1.1008	2.1600	2.7643	4.1225	1.7737	1.7707		3.0787	2.5212	2.5171	3.0728	4.3432	4.6663
H8	2.1560	1.1042	2.1391	2.7577	2.5183	2.5212	3.0787		1.7632	3.0527	2.4951	3.0918	2.5810
H9	2.1560	1.1042	2.1391	2.7577	2.5183	3.0787	2.5212	1.7632		2.4951	3.0527	2.5810	3.0918
H10	2.7167	2.1409	1.1047	2.0722	3.7342	3.0728	2.5171	3.0527	2.4951		1.7543	2.4027	2.9422
H11	2.7167	2.1409	1.1047	2.0722	3.7342	2.5171	3.0728	2.4951	3.0527	1.7543		2.9422	2.4027
H12	4.1382	2.7576	2.0453	1.0220	4.8750	4.6663	4.3432	3.0918	2.5810	2.4027	2.9422		1.6437
H13	4.1382	2.7576	2.0453	1.0220	4.8750	4.3432	4.6663	2.5810	3.0918	2.9422	2.4027	1.6437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.071	C1	C2	H8	110.471
C1	C2	H9	110.471	C2	C1	H5	112.443
C2	C1	H6	110.999	C2	C1	H7	110.999
C2	C3	N4	116.546	C2	C3	H10	108.952
C2	C3	H11	108.952	C3	C2	H8	108.833
C3	C2	H9	108.833	C3	N4	H12	111.230
C3	N4	H13	111.230	N4	C3	H10	108.331
N4	C3	H11	108.331	H5	C1	H6	107.534
H5	C1	H7	107.534	H6	C1	H7	107.088
H8	C2	H9	105.955	H10	C3	H11	105.130
H12	N4	H13	107.056

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

using model chemistry: LSDA/6-311+G(3df,2p)

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	-0.582
2	C	-0.190
3	C	-0.040
4	N	-0.787
5	H	0.159
6	H	0.176
7	H	0.176
8	H	0.170
9	H	0.170
10	H	0.164
11	H	0.164
12	H	0.210
13	H	0.210

	x	y	z	Total
	-0.160	1.329	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	8.310	0.722	0.000
y	0.722	8.046	0.000
z	0.000	0.000	6.869

<r²>	111.060
(<r²>)^1/2	10.539

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

using model chemistry: LSDA/6-311+G(3df,2p)

States and conformations

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