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	hartrees
Energy at 0K	-174.380883
Energy at 298.15K	-174.391270
HF Energy	-174.139140
Nuclear repulsion energy	131.269116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	1.31
2	A'	3117	3117	32.94
3	A'	3043	3043	58.30
4	A'	3038	3038	25.71
5	A'	3025	3025	13.12
6	A'	1666	1666	23.95
7	A'	1524	1524	6.10
8	A'	1511	1511	0.65
9	A'	1498	1498	0.01
10	A'	1422	1422	3.68
11	A'	1404	1404	4.84
12	A'	1336	1336	4.82
13	A'	1143	1143	2.37
14	A'	1097	1097	17.86
15	A'	1038	1038	0.50
16	A'	912	912	63.81
17	A'	824	824	120.84
18	A'	447	447	3.24
19	A'	266	266	3.98
20	A"	3598	3598	1.44
21	A"	3109	3109	59.01
22	A"	3083	3083	29.27
23	A"	3053	3053	2.07
24	A"	1515	1515	7.28
25	A"	1394	1394	0.15
26	A"	1332	1332	0.51
27	A"	1249	1249	0.01
28	A"	1037	1037	0.05
29	A"	864	864	0.92
30	A"	750	750	1.76
31	A"	271	271	34.39
32	A"	225	225	10.05
33	A"	133	133	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.286	0.000
C2	0.000	0.752	0.000
C3	-0.054	-0.777	0.000
N4	-1.388	-1.374	0.000
H5	1.450	2.375	0.000
H6	1.976	0.944	0.880
H7	1.976	0.944	-0.880
H8	-0.537	1.126	0.876
H9	-0.537	1.126	-0.876
H10	0.481	-1.157	-0.873
H11	0.481	-1.157	0.873
H12	-1.914	-1.076	-0.813
H13	-1.914	-1.076	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5266	2.5411	3.8750	1.0891	1.0906	1.0906	2.1592	2.1592	2.7621	2.7621	4.1737	4.1737
C2	1.5266		1.5293	2.5385	2.1769	2.1717	2.1717	1.0934	1.0934	2.1529	2.1529	2.7682	2.7682
C3	2.5411	1.5293		1.4616	3.4923	2.8031	2.8031	2.1494	2.1494	1.0923	1.0923	2.0515	2.0515
N4	3.8750	2.5385	1.4616		4.7021	4.1791	4.1791	2.7817	2.7817	2.0744	2.0744	1.0126	1.0126
H5	1.0891	2.1769	3.4923	4.7021		1.7601	1.7601	2.5056	2.5056	3.7648	3.7648	4.8874	4.8874
H6	1.0906	2.1717	2.8031	4.1791	1.7601		1.7599	2.5198	3.0711	3.1182	2.5785	4.6986	4.3837
H7	1.0906	2.1717	2.8031	4.1791	1.7601	1.7599		3.0711	2.5198	2.5785	3.1182	4.3837	4.6986
H8	2.1592	1.0934	2.1494	2.7817	2.5056	2.5198	3.0711		1.7515	3.0503	2.4989	3.0973	2.5974
H9	2.1592	1.0934	2.1494	2.7817	2.5056	3.0711	2.5198	1.7515		2.4989	3.0503	2.5974	3.0973
H10	2.7621	2.1529	1.0923	2.0744	3.7648	3.1182	2.5785	3.0503	2.4989		1.7468	2.3967	2.9297
H11	2.7621	2.1529	1.0923	2.0744	3.7648	2.5785	3.1182	2.4989	3.0503	1.7468		2.9297	2.3967
H12	4.1737	2.7682	2.0515	1.0126	4.8874	4.6986	4.3837	3.0973	2.5974	2.3967	2.9297		1.6253
H13	4.1737	2.7682	2.0515	1.0126	4.8874	4.3837	4.6986	2.5974	3.0973	2.9297	2.3967	1.6253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.513	C1	C2	H8	109.902
C1	C2	H9	109.902	C2	C1	H5	111.565
C2	C1	H6	111.060	C2	C1	H7	111.060
C2	C3	N4	116.125	C2	C3	H10	109.278
C2	C3	H11	109.278	C3	C2	H8	108.941
C3	C2	H9	108.941	C3	N4	H12	110.717
C3	N4	H13	110.717	N4	C3	H10	107.757
N4	C3	H11	107.757	H5	C1	H6	107.696
H5	C1	H7	107.696	H6	C1	H7	107.582
H8	C2	H9	106.450	H10	C3	H11	106.187
H12	N4	H13	106.751

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.509
2	C	-0.065
3	C	0.010
4	N	-0.817
5	H	0.139
6	H	0.150
7	H	0.150
8	H	0.135
9	H	0.135
10	H	0.141
11	H	0.141
12	H	0.195
13	H	0.195

	x	y	z	Total
	-0.085	1.395	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	7.795	0.735	0.000
y	0.735	7.608	0.000
z	0.000	0.000	6.497

<r²>	113.001
(<r²>)^1/2	10.630

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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