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	hartrees
Energy at 0K	-174.449219
Energy at 298.15K	-174.459557
HF Energy	-174.449219
Nuclear repulsion energy	130.889111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3373	2.03
2	A'	3119	3008	33.94
3	A'	3036	2928	72.82
4	A'	3031	2924	21.75
5	A'	3020	2913	13.50
6	A'	1641	1583	22.33
7	A'	1480	1428	6.34
8	A'	1467	1415	1.11
9	A'	1459	1407	0.07
10	A'	1385	1336	0.58
11	A'	1382	1333	8.74
12	A'	1302	1256	4.37
13	A'	1135	1094	3.35
14	A'	1104	1065	18.06
15	A'	1049	1012	0.33
16	A'	903	871	57.14
17	A'	821	792	116.38
18	A'	445	429	3.52
19	A'	264	254	3.87
20	A"	3581	3454	0.47
21	A"	3110	3000	58.72
22	A"	3081	2972	35.99
23	A"	3053	2945	1.50
24	A"	1469	1417	7.44
25	A"	1373	1324	0.13
26	A"	1306	1260	0.54
27	A"	1224	1181	0.02
28	A"	1023	987	0.01
29	A"	850	820	0.89
30	A"	735	709	2.51
31	A"	270	260	34.77
32	A"	217	210	8.58
33	A"	126	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.296	0.000
C2	0.000	0.749	0.000
C3	-0.053	-0.780	0.000
N4	-1.384	-1.382	0.000
H5	1.435	2.395	0.000
H6	1.981	0.959	0.887
H7	1.981	0.959	-0.887
H8	-0.544	1.126	0.882
H9	-0.544	1.126	-0.882
H10	0.488	-1.165	-0.879
H11	0.488	-1.165	0.879
H12	-1.913	-1.075	-0.814
H13	-1.913	-1.075	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5264	2.5491	3.8814	1.0986	1.1001	1.1001	2.1644	2.1644	2.7761	2.7761	4.1748	4.1748
C2	1.5264		1.5307	2.5415	2.1829	2.1808	2.1808	1.1026	1.1026	2.1621	2.1621	2.7661	2.7661
C3	2.5491	1.5307		1.4605	3.5065	2.8197	2.8197	2.1572	2.1572	1.1017	1.1017	2.0511	2.0511
N4	3.8814	2.5415	1.4605		4.7127	4.1942	4.1942	2.7883	2.7883	2.0796	2.0796	1.0177	1.0177
H5	1.0986	2.1829	3.5065	4.7127		1.7743	1.7743	2.5105	2.5105	3.7866	3.7866	4.8898	4.8898
H6	1.1001	2.1808	2.8197	4.1942	1.7743		1.7745	2.5308	3.0879	3.1399	2.5958	4.7111	4.3939
H7	1.1001	2.1808	2.8197	4.1942	1.7743	1.7745		3.0879	2.5308	2.5958	3.1399	4.3939	4.7111
H8	2.1644	1.1026	2.1572	2.7883	2.5105	2.5308	3.0879		1.7639	3.0683	2.5124	3.0977	2.5933
H9	2.1644	1.1026	2.1572	2.7883	2.5105	3.0879	2.5308	1.7639		2.5124	3.0683	2.5933	3.0977
H10	2.7761	2.1621	1.1017	2.0796	3.7866	3.1399	2.5958	3.0683	2.5124		1.7588	2.4033	2.9390
H11	2.7761	2.1621	1.1017	2.0796	3.7866	2.5958	3.1399	2.5124	3.0683	1.7588		2.9390	2.4033
H12	4.1748	2.7661	2.0511	1.0177	4.8898	4.7111	4.3939	3.0977	2.5933	2.4033	2.9390		1.6273
H13	4.1748	2.7661	2.0511	1.0177	4.8898	4.3939	4.7111	2.5933	3.0977	2.9390	2.4033	1.6273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.984	C1	C2	H8	109.777
C1	C2	H9	109.777	C2	C1	H5	111.479
C2	C1	H6	111.222	C2	C1	H7	111.222
C2	C3	N4	116.325	C2	C3	H10	109.351
C2	C3	H11	109.351	C3	C2	H8	108.919
C3	C2	H9	108.919	C3	N4	H12	110.446
C3	N4	H13	110.446	N4	C3	H10	107.694
N4	C3	H11	107.694	H5	C1	H6	107.604
H5	C1	H7	107.604	H6	C1	H7	107.514
H8	C2	H9	106.233	H10	C3	H11	105.920
H12	N4	H13	106.172

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.440
2	C	0.638
3	C	0.741
4	N	-0.252
5	H	-0.169
6	H	-0.139
7	H	-0.139
8	H	-0.248
9	H	-0.248
10	H	-0.277
11	H	-0.277
12	H	-0.036
13	H	-0.036

	x	y	z	Total
	-0.106	1.379	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	8.067	0.735	0.000
y	0.735	7.861	0.000
z	0.000	0.000	6.723

<r²>	113.249
(<r²>)^1/2	10.642

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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