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	hartrees
Energy at 0K	-174.414127
Energy at 298.15K	-174.424466
HF Energy	-174.414127
Nuclear repulsion energy	130.470908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3390	8.60
2	A'	3040	3040	54.14
3	A'	2970	2970	76.02
4	A'	2962	2962	43.46
5	A'	2947	2947	25.93
6	A'	1690	1690	26.71
7	A'	1497	1497	5.68
8	A'	1481	1481	1.05
9	A'	1466	1466	0.23
10	A'	1393	1393	4.83
11	A'	1376	1376	4.58
12	A'	1308	1308	8.82
13	A'	1125	1125	6.11
14	A'	1061	1061	6.67
15	A'	1011	1011	2.33
16	A'	912	912	160.05
17	A'	835	835	64.34
18	A'	438	438	3.03
19	A'	261	261	4.31
20	A"	3470	3470	4.60
21	A"	3034	3034	97.97
22	A"	3004	3004	46.14
23	A"	2971	2971	4.66
24	A"	1491	1491	8.48
25	A"	1387	1387	0.66
26	A"	1315	1315	0.86
27	A"	1228	1228	0.01
28	A"	1031	1031	0.01
29	A"	852	852	1.62
30	A"	734	734	2.20
31	A"	301	301	46.94
32	A"	220	220	4.53
33	A"	123	123	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.303	0.000
C2	0.000	0.752	0.000
C3	-0.053	-0.786	0.000
N4	-1.392	-1.393	0.000
H5	1.444	2.401	0.000
H6	1.986	0.964	0.885
H7	1.986	0.964	-0.885
H8	-0.547	1.127	0.881
H9	-0.547	1.127	-0.881
H10	0.488	-1.169	-0.878
H11	0.488	-1.169	0.878
H12	-1.910	-1.059	-0.813
H13	-1.910	-1.059	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5331	2.5625	3.9033	1.0974	1.0987	1.0987	2.1718	2.1718	2.7880	2.7880	4.1716	4.1716
C2	1.5331		1.5391	2.5571	2.1914	2.1849	2.1849	1.1022	1.1022	2.1683	2.1683	2.7550	2.7550
C3	2.5625	1.5391		1.4698	3.5207	2.8296	2.8296	2.1627	2.1627	1.1006	1.1006	2.0455	2.0455
N4	3.9033	2.5571	1.4698		4.7363	4.2133	4.2133	2.7998	2.7998	2.0868	2.0868	1.0204	1.0204
H5	1.0974	2.1914	3.5207	4.7363		1.7721	1.7721	2.5222	2.5222	3.7985	3.7985	4.8867	4.8867
H6	1.0987	2.1849	2.8296	4.2133	1.7721		1.7707	2.5381	3.0921	3.1477	2.6071	4.7075	4.3911
H7	1.0987	2.1849	2.8296	4.2133	1.7721	1.7707		3.0921	2.5381	2.6071	3.1477	4.3911	4.7075
H8	2.1718	1.1022	2.1627	2.7998	2.5222	2.5381	3.0921		1.7615	3.0719	2.5183	3.0829	2.5770
H9	2.1718	1.1022	2.1627	2.7998	2.5222	3.0921	2.5381	1.7615		2.5183	3.0719	2.5770	3.0829
H10	2.7880	2.1683	1.1006	2.0868	3.7985	3.1477	2.6071	3.0719	2.5183		1.7569	2.4017	2.9366
H11	2.7880	2.1683	1.1006	2.0868	3.7985	2.6071	3.1477	2.5183	3.0719	1.7569		2.9366	2.4017
H12	4.1716	2.7550	2.0455	1.0204	4.8867	4.7075	4.3911	3.0829	2.5770	2.4017	2.9366		1.6256
H13	4.1716	2.7550	2.0455	1.0204	4.8867	4.3911	4.7075	2.5770	3.0829	2.9366	2.4017	1.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.043	C1	C2	H8	109.922
C1	C2	H9	109.922	C2	C1	H5	111.763
C2	C1	H6	111.163	C2	C1	H7	111.163
C2	C3	N4	116.377	C2	C3	H10	109.332
C2	C3	H11	109.332	C3	C2	H8	108.810
C3	C2	H9	108.810	C3	N4	H12	109.123
C3	N4	H13	109.123	N4	C3	H10	107.693
N4	C3	H11	107.693	H5	C1	H6	107.588
H5	C1	H7	107.588	H6	C1	H7	107.368
H8	C2	H9	106.087	H10	C3	H11	105.901
H12	N4	H13	105.604

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

using model chemistry: B97D3/6-311G*

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	-0.604
2	C	-0.392
3	C	-0.255
4	N	-0.701
5	H	0.204
6	H	0.199
7	H	0.199
8	H	0.180
9	H	0.180
10	H	0.197
11	H	0.197
12	H	0.298
13	H	0.298

	x	y	z	Total
	-0.232	1.410	0.000	1.429
CHELPG
AIM
ESP

	x	y	z
x	7.136	0.629	0.000
y	0.629	6.691	0.000
z	0.000	0.000	6.148

<r²>	113.935
(<r²>)^1/2	10.674

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

using model chemistry: B97D3/6-311G*

States and conformations

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