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	hartrees
Energy at 0K	-173.309774
Energy at 298.15K	-173.320425
HF Energy	-173.309774
Nuclear repulsion energy	131.649220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3371	0.07
2	A'	3232	2926	51.87
3	A'	3168	2868	71.68
4	A'	3160	2862	14.47
5	A'	3146	2849	37.09
6	A'	1798	1628	26.34
7	A'	1629	1476	2.44
8	A'	1616	1463	0.95
9	A'	1606	1454	0.13
10	A'	1539	1393	0.61
11	A'	1531	1386	7.28
12	A'	1439	1303	13.25
13	A'	1226	1110	6.20
14	A'	1167	1057	23.45
15	A'	1093	989	1.65
16	A'	992	898	128.87
17	A'	909	823	73.36
18	A'	475	430	2.24
19	A'	287	260	3.26
20	A"	3803	3444	0.58
21	A"	3227	2922	103.66
22	A"	3204	2901	28.26
23	A"	3169	2869	5.78
24	A"	1617	1464	4.86
25	A"	1501	1359	0.06
26	A"	1428	1293	0.33
27	A"	1346	1219	0.01
28	A"	1106	1002	0.08
29	A"	922	835	1.11
30	A"	793	718	1.38
31	A"	301	273	42.24
32	A"	245	222	6.10
33	A"	141	128	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.289	0.000
C2	0.000	0.745	0.000
C3	-0.055	-0.784	0.000
N4	-1.386	-1.366	0.000
H5	1.436	2.374	0.000
H6	1.975	0.953	0.877
H7	1.975	0.953	-0.877
H8	-0.534	1.120	0.872
H9	-0.534	1.120	-0.872
H10	0.477	-1.163	-0.870
H11	0.477	-1.163	0.870
H12	-1.901	-1.066	-0.803
H13	-1.901	-1.066	0.803

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5278	2.5483	3.8689	1.0856	1.0869	1.0869	2.1537	2.1537	2.7702	2.7702	4.1563	4.1563
C2	1.5278		1.5299	2.5258	2.1717	2.1709	2.1709	1.0893	1.0893	2.1507	2.1507	2.7461	2.7461
C3	2.5483	1.5299		1.4533	3.4923	2.8119	2.8119	2.1484	2.1484	1.0875	1.0875	2.0334	2.0334
N4	3.8689	2.5258	1.4533		4.6858	4.1770	4.1770	2.7692	2.7692	2.0659	2.0659	1.0002	1.0002
H5	1.0856	2.1717	3.4923	4.6858		1.7548	1.7548	2.4929	2.4929	3.7673	3.7673	4.8600	4.8600
H6	1.0869	2.1709	2.8119	4.1770	1.7548		1.7547	2.5146	3.0632	3.1268	2.5933	4.6826	4.3714
H7	1.0869	2.1709	2.8119	4.1770	1.7548	1.7547		3.0632	2.5146	2.5933	3.1268	4.3714	4.6826
H8	2.1537	1.0893	2.1484	2.7692	2.4929	2.5146	3.0632		1.7438	3.0447	2.4974	3.0749	2.5795
H9	2.1537	1.0893	2.1484	2.7692	2.4929	3.0632	2.5146	1.7438		2.4974	3.0447	2.5795	3.0749
H10	2.7702	2.1507	1.0875	2.0659	3.7673	3.1268	2.5933	3.0447	2.4974		1.7393	2.3810	2.9091
H11	2.7702	2.1507	1.0875	2.0659	3.7673	2.5933	3.1268	2.4974	3.0447	1.7393		2.9091	2.3810
H12	4.1563	2.7461	2.0334	1.0002	4.8600	4.6826	4.3714	3.0749	2.5795	2.3810	2.9091		1.6063
H13	4.1563	2.7461	2.0334	1.0002	4.8600	4.3714	4.6826	2.5795	3.0749	2.9091	2.3810	1.6063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.903	C1	C2	H8	109.623
C1	C2	H9	109.623	C2	C1	H5	111.275
C2	C1	H6	111.127	C2	C1	H7	111.127
C2	C3	N4	115.677	C2	C3	H10	109.345
C2	C3	H11	109.345	C3	C2	H8	109.066
C3	C2	H9	109.066	C3	N4	H12	110.586
C3	N4	H13	110.586	N4	C3	H10	107.930
N4	C3	H11	107.930	H5	C1	H6	107.750
H5	C1	H7	107.750	H6	C1	H7	107.642
H8	C2	H9	106.345	H10	C3	H11	106.193
H12	N4	H13	106.825

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

using model chemistry: HF/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	-0.415
2	C	-0.227
3	C	-0.104
4	N	-0.637
5	H	0.135
6	H	0.132
7	H	0.132
8	H	0.111
9	H	0.111
10	H	0.124
11	H	0.124
12	H	0.257
13	H	0.257

	x	y	z	Total
	-0.192	1.356	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	6.279	0.482	0.000
y	0.482	5.802	0.000
z	0.000	0.000	5.597

<r²>	112.130
(<r²>)^1/2	10.589

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

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

States and conformations

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