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	hartrees
Energy at 0K	-174.331874
Energy at 298.15K	-174.342267
HF Energy	-174.331874
Nuclear repulsion energy	131.463019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3385	0.35
2	A'	3125	2999	31.25
3	A'	3046	2923	56.72
4	A'	3040	2918	32.97
5	A'	3028	2906	11.18
6	A'	1668	1600	29.46
7	A'	1506	1445	8.79
8	A'	1491	1431	0.89
9	A'	1480	1420	0.05
10	A'	1408	1351	4.51
11	A'	1404	1347	6.90
12	A'	1326	1273	4.69
13	A'	1147	1101	2.75
14	A'	1114	1069	17.25
15	A'	1053	1011	0.14
16	A'	911	874	67.90
17	A'	824	791	148.64
18	A'	449	431	4.01
19	A'	263	252	4.69
20	A"	3612	3466	0.38
21	A"	3116	2990	56.24
22	A"	3086	2961	35.59
23	A"	3057	2934	1.18
24	A"	1496	1435	9.09
25	A"	1391	1335	0.17
26	A"	1325	1272	0.38
27	A"	1241	1191	0.01
28	A"	1037	995	0.00
29	A"	861	826	1.25
30	A"	747	717	2.37
31	A"	283	272	43.12
32	A"	223	214	8.39
33	A"	132	126	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.287	0.000
C2	0.000	0.749	0.000
C3	-0.056	-0.776	0.000
N4	-1.381	-1.373	0.000
H5	1.441	2.379	0.000
H6	1.973	0.946	0.882
H7	1.973	0.946	-0.882
H8	-0.541	1.124	0.877
H9	-0.541	1.124	-0.877
H10	0.486	-1.156	-0.873
H11	0.486	-1.156	0.873
H12	-1.906	-1.077	-0.814
H13	-1.906	-1.077	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5208	2.5373	3.8643	1.0924	1.0940	1.0940	2.1564	2.1564	2.7580	2.7580	4.1625	4.1625
C2	1.5208		1.5254	2.5315	2.1758	2.1703	2.1703	1.0968	1.0968	2.1511	2.1511	2.7617	2.7617
C3	2.5373	1.5254		1.4537	3.4915	2.8033	2.8033	2.1481	2.1481	1.0958	1.0958	2.0438	2.0438
N4	3.8643	2.5315	1.4537		4.6947	4.1721	4.1721	2.7770	2.7770	2.0725	2.0725	1.0130	1.0130
H5	1.0924	2.1758	3.4915	4.6947		1.7644	1.7644	2.5042	2.5042	3.7644	3.7644	4.8791	4.8791
H6	1.0940	2.1703	2.8033	4.1721	1.7644		1.7637	2.5202	3.0734	3.1164	2.5751	4.6921	4.3755
H7	1.0940	2.1703	2.8033	4.1721	1.7644	1.7637		3.0734	2.5202	2.5751	3.1164	4.3755	4.6921
H8	2.1564	1.0968	2.1481	2.7770	2.5042	2.5202	3.0734		1.7545	3.0526	2.5008	3.0931	2.5907
H9	2.1564	1.0968	2.1481	2.7770	2.5042	3.0734	2.5202	1.7545		2.5008	3.0526	2.5907	3.0931
H10	2.7580	2.1511	1.0958	2.0725	3.7644	3.1164	2.5751	3.0526	2.5008		1.7467	2.3941	2.9284
H11	2.7580	2.1511	1.0958	2.0725	3.7644	2.5751	3.1164	2.5008	3.0526	1.7467		2.9284	2.3941
H12	4.1625	2.7617	2.0438	1.0130	4.8791	4.6921	4.3755	3.0931	2.5907	2.3941	2.9284		1.6278
H13	4.1625	2.7617	2.0438	1.0130	4.8791	4.3755	4.6921	2.5907	3.0931	2.9284	2.3941	1.6278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.805	C1	C2	H8	109.877
C1	C2	H9	109.877	C2	C1	H5	111.686
C2	C1	H6	111.146	C2	C1	H7	111.146
C2	C3	N4	116.353	C2	C3	H10	109.202
C2	C3	H11	109.202	C3	C2	H8	108.916
C3	C2	H9	108.916	C3	N4	H12	110.631
C3	N4	H13	110.631	N4	C3	H10	107.935
N4	C3	H11	107.935	H5	C1	H6	107.614
H5	C1	H7	107.614	H6	C1	H7	107.434
H8	C2	H9	106.229	H10	C3	H11	105.688
H12	N4	H13	106.928

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

using model chemistry: PBE1PBE/TZVP

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	-0.362
2	C	-0.208
3	C	-0.206
4	N	-0.391
5	H	0.128
6	H	0.112
7	H	0.112
8	H	0.098
9	H	0.098
10	H	0.117
11	H	0.117
12	H	0.192
13	H	0.192

	x	y	z	Total
	-0.191	1.426	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	7.236	0.609	0.000
y	0.609	6.901	0.000
z	0.000	0.000	6.303

<r²>	112.357
(<r²>)^1/2	10.600

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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