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	hartrees
Energy at 0K	-174.446200
Energy at 298.15K	-174.456505
HF Energy	-174.446200
Nuclear repulsion energy	130.737267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3357	3.75
2	A'	3044	3001	42.47
3	A'	2974	2932	57.85
4	A'	2964	2922	56.30
5	A'	2952	2910	9.64
6	A'	1633	1610	17.90
7	A'	1481	1460	3.73
8	A'	1466	1446	0.84
9	A'	1454	1434	0.04
10	A'	1381	1361	3.67
11	A'	1363	1344	3.25
12	A'	1301	1283	8.08
13	A'	1116	1101	4.54
14	A'	1055	1040	8.83
15	A'	1005	991	1.01
16	A'	898	885	114.64
17	A'	823	811	79.70
18	A'	437	431	2.45
19	A'	260	256	3.56
20	A"	3485	3436	0.58
21	A"	3036	2994	72.78
22	A"	3005	2963	42.48
23	A"	2976	2934	1.30
24	A"	1472	1451	6.16
25	A"	1365	1346	0.27
26	A"	1300	1282	0.65
27	A"	1219	1202	0.01
28	A"	1020	1005	0.01
29	A"	845	833	1.03
30	A"	732	722	2.39
31	A"	281	277	35.67
32	A"	215	212	5.14
33	A"	122	120	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.429	1.299	0.000
C2	0.000	0.751	0.000
C3	0.052	-0.783	0.000
N4	1.391	-1.389	0.000
H5	-1.441	2.394	0.000
H6	-1.981	0.959	0.884
H7	-1.981	0.959	-0.884
H8	0.544	1.124	0.879
H9	0.544	1.124	-0.879
H10	-0.488	-1.163	0.877
H11	-0.488	-1.163	-0.877
H12	1.910	-1.058	-0.811
H13	1.910	-1.058	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5308	2.5557	3.8956	1.0947	1.0962	1.0962	2.1670	2.1670	2.7787	2.7787	4.1674	4.1674
C2	1.5308		1.5350	2.5516	2.1857	2.1794	2.1794	1.0989	1.0989	2.1615	2.1615	2.7530	2.7530
C3	2.5557	1.5350		1.4689	3.5107	2.8201	2.8201	2.1567	2.1567	1.0981	1.0981	2.0456	2.0456
N4	3.8956	2.5516	1.4689		4.7251	4.2027	4.2027	2.7932	2.7932	2.0852	2.0852	1.0178	1.0178
H5	1.0947	2.1857	3.5107	4.7251		1.7695	1.7695	2.5152	2.5152	3.7861	3.7861	4.8793	4.8793
H6	1.0962	2.1794	2.8201	4.2027	1.7695		1.7679	2.5302	3.0839	2.5956	3.1367	4.6995	4.3840
H7	1.0962	2.1794	2.8201	4.2027	1.7695	1.7679		3.0839	2.5302	3.1367	2.5956	4.3840	4.6995
H8	2.1670	1.0989	2.1567	2.7932	2.5152	2.5302	3.0839		1.7585	2.5090	3.0628	3.0797	2.5756
H9	2.1670	1.0989	2.1567	2.7932	2.5152	3.0839	2.5302	1.7585		3.0628	2.5090	2.5756	3.0797
H10	2.7787	2.1615	1.0981	2.0852	3.7861	2.5956	3.1367	2.5090	3.0628		1.7545	2.9342	2.4011
H11	2.7787	2.1615	1.0981	2.0852	3.7861	3.1367	2.5956	3.0628	2.5090	1.7545		2.4011	2.9342
H12	4.1674	2.7530	2.0456	1.0178	4.8793	4.6995	4.3840	3.0797	2.5756	2.9342	2.4011		1.6210
H13	4.1674	2.7530	2.0456	1.0178	4.8793	4.3840	4.6995	2.5756	3.0797	2.4011	2.9342	1.6210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.987	C1	C2	H8	109.874
C1	C2	H9	109.874	C2	C1	H5	111.583
C2	C1	H6	111.070	C2	C1	H7	111.070
C2	C3	N4	116.298	C2	C3	H10	109.176
C2	C3	H11	109.176	C3	C2	H8	108.795
C3	C2	H9	108.795	C3	N4	H12	109.422
C3	N4	H13	109.422	N4	C3	H10	107.834
N4	C3	H11	107.834	H5	C1	H6	107.723
H5	C1	H7	107.723	H6	C1	H7	107.488
H8	C2	H9	106.285	H10	C3	H11	106.040
H12	N4	H13	105.516

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

using model chemistry: B97D3/cc-pVTZ

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	-0.268
2	C	-0.123
3	C	-0.057
4	N	-0.294
5	H	0.084
6	H	0.079
7	H	0.079
8	H	0.062
9	H	0.062
10	H	0.073
11	H	0.073
12	H	0.115
13	H	0.115

	x	y	z	Total
	0.180	1.268	0.000	1.281
CHELPG
AIM
ESP

	x	y	z
x	7.739	0.726	0.000
y	0.726	7.341	0.000
z	0.000	0.000	6.526

<r²>	113.446
(<r²>)^1/2	10.651

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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