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	hartrees
Energy at 0K	-174.388516
Energy at 298.15K	-174.398871
HF Energy	-174.388516
Nuclear repulsion energy	130.419161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	4.63
2	A'	3065	3065	42.78
3	A'	2985	2985	52.03
4	A'	2974	2974	60.04
5	A'	2961	2961	14.85
6	A'	1647	1647	17.03
7	A'	1495	1495	2.29
8	A'	1479	1479	0.66
9	A'	1467	1467	0.17
10	A'	1393	1393	2.24
11	A'	1378	1378	4.44
12	A'	1306	1306	13.50
13	A'	1127	1127	5.40
14	A'	1064	1064	7.33
15	A'	1014	1014	2.61
16	A'	911	911	141.38
17	A'	837	837	61.52
18	A'	440	440	2.70
19	A'	262	262	3.72
20	A"	3488	3488	2.27
21	A"	3059	3059	68.51
22	A"	3023	3023	52.11
23	A"	2994	2994	2.86
24	A"	1486	1486	5.55
25	A"	1376	1376	0.46
26	A"	1307	1307	0.55
27	A"	1225	1225	0.02
28	A"	1025	1025	0.03
29	A"	850	850	1.57
30	A"	736	736	2.62
31	A"	311	311	47.06
32	A"	225	225	4.38
33	A"	125	125	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.301	0.000
C2	0.000	0.752	0.000
C3	-0.054	-0.787	0.000
N4	-1.394	-1.392	0.000
H5	1.447	2.399	0.000
H6	1.987	0.959	0.887
H7	1.987	0.959	-0.887
H8	-0.545	1.128	0.882
H9	-0.545	1.128	-0.882
H10	0.489	-1.168	-0.880
H11	0.489	-1.168	0.880
H12	-1.910	-1.043	-0.811
H13	-1.910	-1.043	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5345	2.5636	3.9043	1.0983	1.0997	1.0997	2.1730	2.1730	2.7861	2.7861	4.1627	4.1627
C2	1.5345		1.5403	2.5574	2.1922	2.1852	2.1852	1.1031	1.1031	2.1682	2.1682	2.7438	2.7438
C3	2.5636	1.5403		1.4701	3.5222	2.8283	2.8283	2.1651	2.1651	1.1021	1.1021	2.0413	2.0413
N4	3.9043	2.5574	1.4701		4.7374	4.2120	4.2120	2.8016	2.8016	2.0905	2.0905	1.0222	1.0222
H5	1.0983	2.1922	3.5222	4.7374		1.7753	1.7753	2.5224	2.5224	3.7970	3.7970	4.8759	4.8759
H6	1.0997	2.1852	2.8283	4.2120	1.7753		1.7732	2.5374	3.0931	3.1446	2.6014	4.6980	4.3814
H7	1.0997	2.1852	2.8283	4.2120	1.7753	1.7732		3.0931	2.5374	2.6014	3.1446	4.3814	4.6980
H8	2.1730	1.1031	2.1651	2.8016	2.5224	2.5374	3.0931		1.7645	3.0737	2.5182	3.0729	2.5655
H9	2.1730	1.1031	2.1651	2.8016	2.5224	3.0931	2.5374	1.7645		2.5182	3.0737	2.5655	3.0729
H10	2.7861	2.1682	1.1021	2.0905	3.7970	3.1446	2.6014	3.0737	2.5182		1.7604	2.4030	2.9375
H11	2.7861	2.1682	1.1021	2.0905	3.7970	2.6014	3.1446	2.5182	3.0737	1.7604		2.9375	2.4030
H12	4.1627	2.7438	2.0413	1.0222	4.8759	4.6980	4.3814	3.0729	2.5655	2.4030	2.9375		1.6214
H13	4.1627	2.7438	2.0413	1.0222	4.8759	4.3814	4.6980	2.5655	3.0729	2.9375	2.4030	1.6214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.966	C1	C2	H8	109.859
C1	C2	H9	109.859	C2	C1	H5	111.671
C2	C1	H6	111.027	C2	C1	H7	111.027
C2	C3	N4	116.301	C2	C3	H10	109.151
C2	C3	H11	109.151	C3	C2	H8	108.854
C3	C2	H9	108.854	C3	N4	H12	108.643
C3	N4	H13	108.643	N4	C3	H10	107.872
N4	C3	H11	107.872	H5	C1	H6	107.738
H5	C1	H7	107.738	H6	C1	H7	107.455
H8	C2	H9	106.217	H10	C3	H11	106.010
H12	N4	H13	104.951

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

using model chemistry: B97D3/6-31G**

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	-0.337
2	C	-0.199
3	C	-0.072
4	N	-0.588
5	H	0.109
6	H	0.111
7	H	0.111
8	H	0.093
9	H	0.093
10	H	0.107
11	H	0.107
12	H	0.233
13	H	0.233

	x	y	z	Total
	-0.191	1.430	0.000	1.443
CHELPG
AIM
ESP

	x	y	z
x	6.700	0.619	0.000
y	0.619	6.143	0.000
z	0.000	0.000	5.850

<r²>	113.529
(<r²>)^1/2	10.655

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

using model chemistry: B97D3/6-31G**

States and conformations

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