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	hartrees
Energy at 0K	-173.317592
Energy at 298.15K	-173.328255
HF Energy	-173.317592
Nuclear repulsion energy	131.642730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3378	1.24
2	A'	3235	2925	70.67
3	A'	3187	2882	76.22
4	A'	3172	2869	19.33
5	A'	3157	2855	54.24
6	A'	1857	1679	34.69
7	A'	1642	1485	5.09
8	A'	1629	1473	1.29
9	A'	1618	1464	0.09
10	A'	1551	1403	0.56
11	A'	1541	1393	10.37
12	A'	1448	1310	11.60
13	A'	1232	1114	7.67
14	A'	1170	1058	26.31
15	A'	1096	992	2.13
16	A'	1005	909	163.44
17	A'	918	830	66.79
18	A'	476	430	2.74
19	A'	288	261	4.30
20	A"	3807	3443	0.27
21	A"	3233	2924	161.15
22	A"	3215	2908	8.73
23	A"	3175	2872	10.66
24	A"	1633	1477	6.91
25	A"	1518	1373	0.17
26	A"	1440	1303	0.52
27	A"	1353	1223	0.03
28	A"	1118	1011	0.11
29	A"	928	839	1.37
30	A"	794	718	1.04
31	A"	303	274	50.21
32	A"	246	222	6.13
33	A"	140	127	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.291	0.000
C2	0.000	0.746	0.000
C3	-0.054	-0.783	0.000
N4	-1.386	-1.368	0.000
H5	1.436	2.376	0.000
H6	1.976	0.959	0.876
H7	1.976	0.959	-0.876
H8	-0.535	1.121	0.871
H9	-0.535	1.121	-0.871
H10	0.476	-1.166	-0.868
H11	0.476	-1.166	0.868
H12	-1.902	-1.073	-0.803
H13	-1.902	-1.073	0.803

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5270	2.5481	3.8702	1.0849	1.0861	1.0861	2.1527	2.1527	2.7734	2.7734	4.1606	4.1606
C2	1.5270		1.5296	2.5276	2.1722	2.1718	2.1718	1.0887	1.0887	2.1522	2.1522	2.7514	2.7514
C3	2.5481	1.5296		1.4545	3.4924	2.8146	2.8146	2.1482	2.1482	1.0862	1.0862	2.0355	2.0355
N4	3.8702	2.5276	1.4545		4.6880	4.1812	4.1812	2.7709	2.7709	2.0636	2.0636	0.9993	0.9993
H5	1.0849	2.1722	3.4924	4.6880		1.7513	1.7513	2.4932	2.4932	3.7704	3.7704	4.8660	4.8660
H6	1.0861	2.1718	2.8146	4.1812	1.7513		1.7520	2.5162	3.0630	3.1313	2.6008	4.6888	4.3784
H7	1.0861	2.1718	2.8146	4.1812	1.7513	1.7520		3.0630	2.5162	2.6008	3.1313	4.3784	4.6888
H8	2.1527	1.0887	2.1482	2.7709	2.4932	2.5162	3.0630		1.7414	3.0450	2.5000	3.0797	2.5859
H9	2.1527	1.0887	2.1482	2.7709	2.4932	3.0630	2.5162	1.7414		2.5000	3.0450	2.5859	3.0797
H10	2.7734	2.1522	1.0862	2.0636	3.7704	3.1313	2.6008	3.0450	2.5000		1.7357	2.3800	2.9073
H11	2.7734	2.1522	1.0862	2.0636	3.7704	2.6008	3.1313	2.5000	3.0450	1.7357		2.9073	2.3800
H12	4.1606	2.7514	2.0355	0.9993	4.8660	4.6888	4.3784	3.0797	2.5859	2.3800	2.9073		1.6065
H13	4.1606	2.7514	2.0355	0.9993	4.8660	4.3784	4.6888	2.5859	3.0797	2.9073	2.3800	1.6065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.947	C1	C2	H8	109.630
C1	C2	H9	109.630	C2	C1	H5	111.412
C2	C1	H6	111.308	C2	C1	H7	111.308
C2	C3	N4	115.749	C2	C3	H10	109.556
C2	C3	H11	109.556	C3	C2	H8	109.097
C3	C2	H9	109.097	C3	N4	H12	110.734
C3	N4	H13	110.734	N4	C3	H10	107.738
N4	C3	H11	107.738	H5	C1	H6	107.545
H5	C1	H7	107.545	H6	C1	H7	107.519
H8	C2	H9	106.213	H10	C3	H11	106.054
H12	N4	H13	106.991

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

using model chemistry: HF/6-311G*

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	-0.616
2	C	-0.409
3	C	-0.202
4	N	-0.818
5	H	0.211
6	H	0.204
7	H	0.204
8	H	0.187
9	H	0.187
10	H	0.203
11	H	0.203
12	H	0.323
13	H	0.323

	x	y	z	Total
	-0.207	1.475	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	6.361	0.434	0.000
y	0.434	5.895	0.000
z	0.000	0.000	5.688

<r²>	112.553
(<r²>)^1/2	10.609

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

using model chemistry: HF/6-311G*

States and conformations

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