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	hartrees
Energy at 0K	-174.565528
Energy at 298.15K	-174.575876
HF Energy	-174.565528
Nuclear repulsion energy	131.050317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3358	1.05
2	A'	3091	2975	35.94
3	A'	3026	2912	55.23
4	A'	3018	2905	36.99
5	A'	3004	2892	12.84
6	A'	1660	1598	21.49
7	A'	1511	1455	5.38
8	A'	1497	1441	0.92
9	A'	1486	1430	0.01
10	A'	1414	1361	4.35
11	A'	1398	1345	3.66
12	A'	1332	1282	5.76
13	A'	1136	1093	2.58
14	A'	1083	1043	15.17
15	A'	1026	988	0.40
16	A'	906	872	75.45
17	A'	819	789	124.72
18	A'	444	427	2.96
19	A'	265	255	3.85
20	A"	3564	3431	0.17
21	A"	3083	2968	65.86
22	A"	3056	2941	32.63
23	A"	3025	2912	2.06
24	A"	1500	1444	7.00
25	A"	1387	1335	0.12
26	A"	1325	1275	0.48
27	A"	1244	1197	0.00
28	A"	1036	997	0.00
29	A"	861	829	0.87
30	A"	747	719	2.23
31	A"	271	261	34.86
32	A"	219	211	8.82
33	A"	131	126	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.425	1.299	0.000
C2	0.000	0.749	0.000
C3	0.051	-0.781	0.000
N4	1.386	-1.385	0.000
H5	-1.432	2.390	0.000
H6	-1.977	0.965	0.881
H7	-1.977	0.965	-0.881
H8	0.541	1.122	0.876
H9	0.541	1.122	-0.876
H10	-0.487	-1.160	0.874
H11	-0.487	-1.160	-0.874
H12	1.912	-1.076	-0.811
H13	1.912	-1.076	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5276	2.5509	3.8866	1.0906	1.0922	1.0922	2.1596	2.1596	2.7735	2.7735	4.1757	4.1757
C2	1.5276		1.5311	2.5444	2.1779	2.1754	2.1754	1.0949	1.0949	2.1554	2.1554	2.7648	2.7648
C3	2.5509	1.5311		1.4651	3.5007	2.8174	2.8174	2.1516	2.1516	1.0937	1.0937	2.0515	2.0515
N4	3.8866	2.5444	1.4651		4.7106	4.1961	4.1961	2.7866	2.7866	2.0788	2.0788	1.0147	1.0147
H5	1.0906	2.1779	3.5007	4.7106		1.7619	1.7619	2.5036	2.5036	3.7762	3.7762	4.8840	4.8840
H6	1.0922	2.1754	2.8174	4.1961	1.7619		1.7616	2.5232	3.0745	2.5955	3.1328	4.7068	4.3929
H7	1.0922	2.1754	2.8174	4.1961	1.7619	1.7616		3.0745	2.5232	3.1328	2.5955	4.3929	4.7068
H8	2.1596	1.0949	2.1516	2.7866	2.5036	2.5232	3.0745		1.7519	2.5030	3.0539	3.0913	2.5914
H9	2.1596	1.0949	2.1516	2.7866	2.5036	3.0745	2.5232	1.7519		3.0539	2.5030	2.5914	3.0913
H10	2.7735	2.1554	1.0937	2.0788	3.7762	2.5955	3.1328	2.5030	3.0539		1.7472	2.9326	2.4015
H11	2.7735	2.1554	1.0937	2.0788	3.7762	3.1328	2.5955	3.0539	2.5030	1.7472		2.4015	2.9326
H12	4.1757	2.7648	2.0515	1.0147	4.8840	4.7068	4.3929	3.0913	2.5914	2.9326	2.4015		1.6215
H13	4.1757	2.7648	2.0515	1.0147	4.8840	4.3929	4.7068	2.5914	3.0913	2.4015	2.9326	1.6215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.017	C1	C2	H8	109.767
C1	C2	H9	109.767	C2	C1	H5	111.483
C2	C1	H6	111.187	C2	C1	H7	111.187
C2	C3	N4	116.234	C2	C3	H10	109.272
C2	C3	H11	109.272	C3	C2	H8	108.900
C3	C2	H9	108.900	C3	N4	H12	110.315
C3	N4	H13	110.315	N4	C3	H10	107.781
N4	C3	H11	107.781	H5	C1	H6	107.643
H5	C1	H7	107.643	H6	C1	H7	107.504
H8	C2	H9	106.260	H10	C3	H11	106.016
H12	N4	H13	106.068

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.256
2	C	-0.083
3	C	-0.012
4	N	-0.327
5	H	0.083
6	H	0.074
7	H	0.074
8	H	0.042
9	H	0.042
10	H	0.066
11	H	0.066
12	H	0.115
13	H	0.115

	x	y	z	Total
	0.172	1.319	0.000	1.330
CHELPG
AIM
ESP

	x	y	z
x	7.625	-0.707	0.000
y	-0.707	7.278	0.000
z	0.000	0.000	6.489

<r²>	113.336
(<r²>)^1/2	10.646

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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