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	hartrees
Energy at 0K	-174.274076
Energy at 298.15K	-174.284382
HF Energy	-174.274076
Nuclear repulsion energy	130.340939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3345	6.90
2	A'	3036	3005	40.19
3	A'	2963	2932	50.37
4	A'	2951	2920	57.74
5	A'	2938	2907	14.51
6	A'	1670	1652	28.07
7	A'	1476	1461	7.65
8	A'	1459	1444	1.41
9	A'	1444	1429	0.27
10	A'	1372	1358	6.44
11	A'	1355	1341	4.39
12	A'	1287	1274	6.06
13	A'	1118	1107	3.75
14	A'	1068	1057	9.46
15	A'	1019	1008	0.86
16	A'	899	890	148.59
17	A'	828	820	80.67
18	A'	433	429	3.60
19	A'	253	251	4.46
20	A"	3459	3423	2.91
21	A"	3028	2996	68.39
22	A"	2993	2962	47.03
23	A"	2963	2932	2.15
24	A"	1470	1455	10.04
25	A"	1369	1355	0.73
26	A"	1297	1283	0.86
27	A"	1210	1198	0.01
28	A"	1017	1007	0.00
29	A"	839	830	1.67
30	A"	725	717	2.95
31	A"	301	298	46.36
32	A"	218	216	5.18
33	A"	128	127	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.306	0.000
C2	0.000	0.753	0.000
C3	-0.054	-0.785	0.000
N4	-1.388	-1.397	0.000
H5	1.441	2.407	0.000
H6	1.988	0.969	0.888
H7	1.988	0.969	-0.888
H8	-0.550	1.129	0.883
H9	-0.550	1.129	-0.883
H10	0.492	-1.169	-0.880
H11	0.492	-1.169	0.880
H12	-1.912	-1.067	-0.817
H13	-1.912	-1.067	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5314	2.5629	3.9034	1.1010	1.1025	1.1025	2.1733	2.1733	2.7893	2.7893	4.1781	4.1781
C2	1.5314		1.5384	2.5590	2.1937	2.1882	2.1882	1.1063	1.1063	2.1708	2.1708	2.7634	2.7634
C3	2.5629	1.5384		1.4676	3.5244	2.8348	2.8348	2.1651	2.1651	1.1051	1.1051	2.0489	2.0489
N4	3.9034	2.5590	1.4676		4.7405	4.2174	4.2174	2.8041	2.8041	2.0881	2.0881	1.0247	1.0247
H5	1.1010	2.1937	3.5244	4.7405		1.7762	1.7762	2.5251	2.5251	3.8036	3.8036	4.8970	4.8970
H6	1.1025	2.1882	2.8348	4.2174	1.7762		1.7756	2.5432	3.0990	3.1528	2.6104	4.7186	4.4006
H7	1.1025	2.1882	2.8348	4.2174	1.7762	1.7756		3.0990	2.5432	2.6104	3.1528	4.4006	4.7186
H8	2.1733	1.1063	2.1651	2.8041	2.5251	2.5432	3.0990		1.7662	3.0786	2.5236	3.0933	2.5854
H9	2.1733	1.1063	2.1651	2.8041	2.5251	3.0990	2.5432	1.7662		2.5236	3.0786	2.5854	3.0933
H10	2.7893	2.1708	1.1051	2.0881	3.8036	3.1528	2.6104	3.0786	2.5236		1.7605	2.4068	2.9441
H11	2.7893	2.1708	1.1051	2.0881	3.8036	2.6104	3.1528	2.5236	3.0786	1.7605		2.9441	2.4068
H12	4.1781	2.7634	2.0489	1.0247	4.8970	4.7186	4.4006	3.0933	2.5854	2.4068	2.9441		1.6332
H13	4.1781	2.7634	2.0489	1.0247	4.8970	4.4006	4.7186	2.5854	3.0933	2.9441	2.4068	1.6332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.202	C1	C2	H8	109.919
C1	C2	H9	109.919	C2	C1	H5	111.846
C2	C1	H6	111.313	C2	C1	H7	111.313
C2	C3	N4	116.685	C2	C3	H10	109.310
C2	C3	H11	109.310	C3	C2	H8	108.802
C3	C2	H9	108.802	C3	N4	H12	109.303
C3	N4	H13	109.303	N4	C3	H10	107.679
N4	C3	H11	107.679	H5	C1	H6	107.434
H5	C1	H7	107.434	H6	C1	H7	107.265
H8	C2	H9	105.929	H10	C3	H11	105.609
H12	N4	H13	105.670

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

using model chemistry: PBEPBE/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	-0.640
2	C	-0.429
3	C	-0.294
4	N	-0.701
5	H	0.218
6	H	0.213
7	H	0.213
8	H	0.195
9	H	0.195
10	H	0.212
11	H	0.212
12	H	0.303
13	H	0.303

	x	y	z	Total
	-0.260	1.391	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	7.212	0.642	0.000
y	0.642	6.770	0.000
z	0.000	0.000	6.202

<r²>	114.170
(<r²>)^1/2	10.685

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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