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	hartrees
Energy at 0K	-174.481939
Energy at 298.15K	-174.492345
HF Energy	-174.481939
Nuclear repulsion energy	131.200572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3375	0.72
2	A'	3127	2991	37.05
3	A'	3045	2913	80.11
4	A'	3042	2909	16.06
5	A'	3032	2900	17.57
6	A'	1672	1599	26.27
7	A'	1513	1447	6.91
8	A'	1501	1435	1.90
9	A'	1492	1428	0.08
10	A'	1413	1352	1.69
11	A'	1407	1346	9.28
12	A'	1328	1270	5.12
13	A'	1151	1101	2.87
14	A'	1112	1064	16.76
15	A'	1050	1004	0.21
16	A'	919	879	109.03
17	A'	846	809	106.72
18	A'	453	433	3.22
19	A'	267	256	4.05
20	A"	3608	3451	0.00
21	A"	3114	2979	72.29
22	A"	3089	2955	37.78
23	A"	3061	2928	1.44
24	A"	1500	1434	8.83
25	A"	1394	1334	0.38
26	A"	1329	1271	0.61
27	A"	1244	1190	0.02
28	A"	1042	997	0.00
29	A"	868	831	1.44
30	A"	755	722	2.36
31	A"	298	285	45.74
32	A"	214	205	3.68
33	A"	122	116	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	1.287	0.000
C2	0.000	0.747	0.000
C3	0.053	-0.782	0.000
N4	1.388	-1.373	0.000
H5	-1.439	2.380	0.000
H6	-1.975	0.947	0.883
H7	-1.975	0.947	-0.883
H8	0.540	1.121	0.879
H9	0.540	1.121	-0.879
H10	-0.484	-1.163	0.876
H11	-0.484	-1.163	-0.876
H12	1.904	-1.046	-0.810
H13	1.904	-1.046	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5255	2.5437	3.8725	1.0925	1.0942	1.0942	2.1598	2.1598	2.7680	2.7680	4.1459	4.1459
C2	1.5255		1.5296	2.5333	2.1769	2.1729	2.1729	1.0969	1.0969	2.1562	2.1562	2.7372	2.7372
C3	2.5437	1.5296		1.4599	3.4962	2.8072	2.8072	2.1518	2.1518	1.0957	1.0957	2.0377	2.0377
N4	3.8725	2.5333	1.4599		4.6983	4.1796	4.1796	2.7765	2.7765	2.0771	2.0771	1.0148	1.0148
H5	1.0925	2.1769	3.4962	4.6983		1.7668	1.7668	2.5046	2.5046	3.7728	3.7728	4.8543	4.8543
H6	1.0942	2.1729	2.8072	4.1796	1.7668		1.7663	2.5209	3.0755	2.5837	3.1257	4.6778	4.3612
H7	1.0942	2.1729	2.8072	4.1796	1.7668	1.7663		3.0755	2.5209	3.1257	2.5837	4.3612	4.6778
H8	2.1598	1.0969	2.1518	2.7765	2.5046	2.5209	3.0755		1.7571	2.5031	3.0567	3.0669	2.5609
H9	2.1598	1.0969	2.1518	2.7765	2.5046	3.0755	2.5209	1.7571		3.0567	2.5031	2.5609	3.0669
H10	2.7680	2.1562	1.0957	2.0771	3.7728	2.5837	3.1257	2.5031	3.0567		1.7517	2.9254	2.3916
H11	2.7680	2.1562	1.0957	2.0771	3.7728	3.1257	2.5837	3.0567	2.5031	1.7517		2.3916	2.9254
H12	4.1459	2.7372	2.0377	1.0148	4.8543	4.6778	4.3612	3.0669	2.5609	2.9254	2.3916		1.6205
H13	4.1459	2.7372	2.0377	1.0148	4.8543	4.3612	4.6778	2.5609	3.0669	2.3916	2.9254	1.6205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.738	C1	C2	H8	109.820
C1	C2	H9	109.820	C2	C1	H5	111.438
C2	C1	H6	111.011	C2	C1	H7	111.011
C2	C3	N4	115.841	C2	C3	H10	109.324
C2	C3	H11	109.324	C3	C2	H8	108.907
C3	C2	H9	108.907	C3	N4	H12	109.541
C3	N4	H13	109.541	N4	C3	H10	107.887
N4	C3	H11	107.887	H5	C1	H6	107.792
H5	C1	H7	107.792	H6	C1	H7	107.627
H8	C2	H9	106.446	H10	C3	H11	106.137
H12	N4	H13	105.958

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

using model chemistry: wB97X-D/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	-0.326
2	C	-0.265
3	C	-0.117
4	N	-0.465
5	H	0.120
6	H	0.113
7	H	0.113
8	H	0.105
9	H	0.105
10	H	0.118
11	H	0.118
12	H	0.190
13	H	0.190

	x	y	z	Total
	0.193	1.375	0.000	1.389
CHELPG
AIM
ESP

<r²>	112.557
(<r²>)^1/2	10.609

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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