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	hartrees
Energy at 0K	-174.309662
Energy at 298.15K	-174.319899
HF Energy	-174.309662
Nuclear repulsion energy	130.560208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3361	3.24
2	A'	3032	2998	30.09
3	A'	2959	2926	42.45
4	A'	2946	2913	56.20
5	A'	2935	2903	3.91
6	A'	1606	1588	20.19
7	A'	1454	1437	6.28
8	A'	1439	1423	0.72
9	A'	1426	1410	0.01
10	A'	1356	1341	4.55
11	A'	1338	1323	3.86
12	A'	1275	1261	4.33
13	A'	1102	1090	2.10
14	A'	1061	1049	14.68
15	A'	1010	999	0.16
16	A'	878	869	65.19
17	A'	799	790	110.90
18	A'	432	427	3.15
19	A'	254	251	3.76
20	A"	3477	3438	0.22
21	A"	3022	2988	49.65
22	A"	2988	2955	36.39
23	A"	2960	2927	0.39
24	A"	1446	1430	7.64
25	A"	1340	1325	0.24
26	A"	1278	1263	0.64
27	A"	1197	1184	0.02
28	A"	1000	989	0.00
29	A"	829	820	0.97
30	A"	719	711	2.73
31	A"	265	262	31.96
32	A"	212	210	8.76
33	A"	127	126	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.429	1.300	0.000
C2	0.000	0.754	0.000
C3	-0.055	-0.779	0.000
N4	-1.387	-1.391	0.000
H5	1.444	2.398	0.000
H6	1.984	0.959	0.887
H7	1.984	0.959	-0.887
H8	-0.545	1.131	0.882
H9	-0.545	1.131	-0.882
H10	0.490	-1.161	-0.880
H11	0.490	-1.161	0.880
H12	-1.918	-1.083	-0.817
H13	-1.918	-1.083	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5294	2.5540	3.8949	1.0987	1.1003	1.1003	2.1690	2.1690	2.7773	2.7773	4.1891	4.1891
C2	1.5294		1.5347	2.5548	2.1879	2.1830	2.1830	1.1034	1.1034	2.1643	2.1643	2.7793	2.7793
C3	2.5540	1.5347		1.4663	3.5132	2.8224	2.8224	2.1604	2.1604	1.1028	1.1028	2.0573	2.0573
N4	3.8949	2.5548	1.4663		4.7300	4.2043	4.2043	2.8010	2.8010	2.0854	2.0854	1.0219	1.0219
H5	1.0987	2.1879	3.5132	4.7300		1.7746	1.7746	2.5184	2.5184	3.7889	3.7889	4.9083	4.9083
H6	1.1003	2.1830	2.8224	4.2043	1.7746		1.7739	2.5352	3.0916	3.1389	2.5945	4.7227	4.4050
H7	1.1003	2.1830	2.8224	4.2043	1.7746	1.7739		3.0916	2.5352	2.5945	3.1389	4.4050	4.7227
H8	2.1690	1.1034	2.1604	2.8010	2.5184	2.5352	3.0916		1.7647	3.0708	2.5148	3.1105	2.6058
H9	2.1690	1.1034	2.1604	2.8010	2.5184	3.0916	2.5352	1.7647		2.5148	3.0708	2.6058	3.1105
H10	2.7773	2.1643	1.1028	2.0854	3.7889	3.1389	2.5945	3.0708	2.5148		1.7595	2.4096	2.9466
H11	2.7773	2.1643	1.1028	2.0854	3.7889	2.5945	3.1389	2.5148	3.0708	1.7595		2.9466	2.4096
H12	4.1891	2.7793	2.0573	1.0219	4.9083	4.7227	4.4050	3.1105	2.6058	2.4096	2.9466		1.6347
H13	4.1891	2.7793	2.0573	1.0219	4.9083	4.4050	4.7227	2.6058	3.1105	2.9466	2.4096	1.6347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.920	C1	C2	H8	109.890
C1	C2	H9	109.890	C2	C1	H5	111.662
C2	C1	H6	111.172	C2	C1	H7	111.172
C2	C3	N4	116.691	C2	C3	H10	109.193
C2	C3	H11	109.193	C3	C2	H8	108.853
C3	C2	H9	108.853	C3	N4	H12	110.272
C3	N4	H13	110.272	N4	C3	H10	107.692
N4	C3	H11	107.692	H5	C1	H6	107.601
H5	C1	H7	107.601	H6	C1	H7	107.430
H8	C2	H9	106.205	H10	C3	H11	105.838
H12	N4	H13	106.223

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

using model chemistry: PBEPBEultrafine/aug-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	-0.715
2	C	-0.071
3	C	-0.063
4	N	-0.443
5	H	0.178
6	H	0.191
7	H	0.191
8	H	0.133
9	H	0.133
10	H	0.189
11	H	0.189
12	H	0.044
13	H	0.044

	x	y	z	Total
	-0.112	1.337	0.000	1.342
CHELPG
AIM
ESP

	x	y	z
x	8.537	0.806	0.000
y	0.806	8.343	0.000
z	0.000	0.000	7.029

<r²>	114.018
(<r²>)^1/2	10.678

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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