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	hartrees
Energy at 0K	-173.282475
Energy at 298.15K	-173.293132
HF Energy	-173.282475
Nuclear repulsion energy	131.591371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3341	0.42
2	A'	3265	2934	56.45
3	A'	3210	2884	68.55
4	A'	3198	2873	17.96
5	A'	3180	2858	44.63
6	A'	1838	1652	29.72
7	A'	1656	1488	2.49
8	A'	1643	1476	1.11
9	A'	1633	1467	0.12
10	A'	1566	1407	0.40
11	A'	1551	1393	8.20
12	A'	1457	1309	13.87
13	A'	1239	1113	8.00
14	A'	1176	1057	24.05
15	A'	1103	991	2.68
16	A'	1007	905	155.88
17	A'	920	827	76.49
18	A'	477	429	2.83
19	A'	289	260	4.26
20	A"	3802	3416	0.02
21	A"	3261	2930	125.23
22	A"	3244	2915	15.78
23	A"	3203	2878	11.14
24	A"	1644	1478	5.31
25	A"	1517	1363	0.18
26	A"	1445	1298	0.34
27	A"	1360	1222	0.04
28	A"	1118	1005	0.12
29	A"	932	837	1.40
30	A"	799	718	1.01
31	A"	308	277	54.35
32	A"	245	220	6.12
33	A"	141	126	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.290	0.000
C2	0.000	0.746	0.000
C3	-0.054	-0.784	0.000
N4	-1.386	-1.367	0.000
H5	1.436	2.375	0.000
H6	1.976	0.956	0.877
H7	1.976	0.956	-0.877
H8	-0.534	1.121	0.872
H9	-0.534	1.121	-0.872
H10	0.474	-1.165	-0.869
H11	0.474	-1.165	0.869
H12	-1.904	-1.069	-0.805
H13	-1.904	-1.069	0.805

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5284	2.5492	3.8710	1.0852	1.0864	1.0864	2.1537	2.1537	2.7735	2.7735	4.1613	4.1613
C2	1.5284		1.5306	2.5275	2.1720	2.1717	2.1717	1.0888	1.0888	2.1521	2.1521	2.7508	2.7508
C3	2.5492	1.5306		1.4544	3.4930	2.8134	2.8134	2.1488	2.1488	1.0862	1.0862	2.0372	2.0372
N4	3.8710	2.5275	1.4544		4.6878	4.1796	4.1796	2.7710	2.7710	2.0636	2.0636	1.0023	1.0023
H5	1.0852	2.1720	3.4930	4.6878		1.7535	1.7535	2.4930	2.4930	3.7701	3.7701	4.8650	4.8650
H6	1.0864	2.1717	2.8134	4.1796	1.7535		1.7538	2.5150	3.0631	3.1304	2.5984	4.6882	4.3767
H7	1.0864	2.1717	2.8134	4.1796	1.7535	1.7538		3.0631	2.5150	2.5984	3.1304	4.3767	4.6882
H8	2.1537	1.0888	2.1488	2.7710	2.4930	2.5150	3.0631		1.7432	3.0449	2.4984	3.0796	2.5841
H9	2.1537	1.0888	2.1488	2.7710	2.4930	3.0631	2.5150	1.7432		2.4984	3.0449	2.5841	3.0796
H10	2.7735	2.1521	1.0862	2.0636	3.7701	3.1304	2.5984	3.0449	2.4984		1.7379	2.3809	2.9097
H11	2.7735	2.1521	1.0862	2.0636	3.7701	2.5984	3.1304	2.4984	3.0449	1.7379		2.9097	2.3809
H12	4.1613	2.7508	2.0372	1.0023	4.8650	4.6882	4.3767	3.0796	2.5841	2.3809	2.9097		1.6100
H13	4.1613	2.7508	2.0372	1.0023	4.8650	4.3767	4.6882	2.5841	3.0796	2.9097	2.3809	1.6100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.887	C1	C2	H8	109.611
C1	C2	H9	109.611	C2	C1	H5	111.280
C2	C1	H6	111.179	C2	C1	H7	111.179
C2	C3	N4	115.692	C2	C3	H10	109.484
C2	C3	H11	109.484	C3	C2	H8	109.077
C3	C2	H9	109.077	C3	N4	H12	110.693
C3	N4	H13	110.693	N4	C3	H10	107.751
N4	C3	H11	107.751	H5	C1	H6	107.695
H5	C1	H7	107.695	H6	C1	H7	107.636
H8	C2	H9	106.364	H10	C3	H11	106.255
H12	N4	H13	106.863

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

using model chemistry: HF/6-31G*

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	-0.487
2	C	-0.315
3	C	-0.122
4	N	-0.835
5	H	0.165
6	H	0.159
7	H	0.159
8	H	0.148
9	H	0.148
10	H	0.161
11	H	0.161
12	H	0.329
13	H	0.329

	x	y	z	Total
	-0.185	1.533	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	6.003	0.418	0.000
y	0.418	5.461	0.000
z	0.000	0.000	5.464

<r²>	112.470
(<r²>)^1/2	10.605

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

using model chemistry: HF/6-31G*

States and conformations

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