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	hartrees
Energy at 0K	-174.263677
Energy at 298.15K	-174.273900
HF Energy	-174.263677
Nuclear repulsion energy	130.153081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3366	4.07
2	A'	3048	3029	31.58
3	A'	2964	2946	51.52
4	A'	2956	2938	51.65
5	A'	2946	2928	4.77
6	A'	1591	1581	19.35
7	A'	1432	1424	5.57
8	A'	1418	1410	1.01
9	A'	1409	1401	0.03
10	A'	1335	1327	4.38
11	A'	1330	1322	4.55
12	A'	1258	1250	4.53
13	A'	1101	1094	2.85
14	A'	1070	1063	15.66
15	A'	1021	1015	0.23
16	A'	876	871	60.36
17	A'	799	794	105.79
18	A'	433	431	3.50
19	A'	257	255	3.97
20	A"	3470	3449	0.01
21	A"	3038	3019	52.51
22	A"	3005	2987	39.14
23	A"	2978	2960	0.53
24	A"	1422	1414	7.43
25	A"	1332	1324	0.24
26	A"	1265	1258	0.68
27	A"	1186	1178	0.01
28	A"	994	988	0.01
29	A"	825	820	0.85
30	A"	715	711	2.45
31	A"	266	264	33.21
32	A"	210	209	8.04
33	A"	122	121	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	1.302	0.000
C2	0.000	0.755	0.000
C3	-0.054	-0.782	0.000
N4	-1.390	-1.394	0.000
H5	1.445	2.408	0.000
H6	1.991	0.961	0.893
H7	1.991	0.961	-0.893
H8	-0.549	1.133	0.888
H9	-0.549	1.133	-0.888
H10	0.491	-1.168	-0.886
H11	0.491	-1.168	0.886
H12	-1.922	-1.074	-0.818
H13	-1.922	-1.074	0.818

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5329	2.5600	3.9028	1.1058	1.1075	1.1075	2.1769	2.1769	2.7877	2.7877	4.1909	4.1909
C2	1.5329		1.5379	2.5589	2.1955	2.1916	2.1916	1.1102	1.1102	2.1732	2.1732	2.7762	2.7762
C3	2.5600	1.5379		1.4693	3.5248	2.8316	2.8316	2.1680	2.1680	1.1096	1.1096	2.0599	2.0599
N4	3.9028	2.5589	1.4693		4.7422	4.2158	4.2158	2.8070	2.8070	2.0921	2.0921	1.0267	1.0267
H5	1.1058	2.1955	3.5248	4.7422		1.7860	1.7860	2.5273	2.5273	3.8054	3.8054	4.9120	4.9120
H6	1.1075	2.1916	2.8316	4.2158	1.7860		1.7859	2.5452	3.1065	3.1535	2.6039	4.7307	4.4110
H7	1.1075	2.1916	2.8316	4.2158	1.7860	1.7859		3.1065	2.5452	2.6039	3.1535	4.4110	4.7307
H8	2.1769	1.1102	2.1680	2.8070	2.5273	2.5452	3.1065		1.7760	3.0857	2.5248	3.1091	2.6002
H9	2.1769	1.1102	2.1680	2.8070	2.5273	3.1065	2.5452	1.7760		2.5248	3.0857	2.6002	3.1091
H10	2.7877	2.1732	1.1096	2.0921	3.8054	3.1535	2.6039	3.0857	2.5248		1.7719	2.4163	2.9559
H11	2.7877	2.1732	1.1096	2.0921	3.8054	2.6039	3.1535	2.5248	3.0857	1.7719		2.9559	2.4163
H12	4.1909	2.7762	2.0599	1.0267	4.9120	4.7307	4.4110	3.1091	2.6002	2.4163	2.9559		1.6360
H13	4.1909	2.7762	2.0599	1.0267	4.9120	4.4110	4.7307	2.6002	3.1091	2.9559	2.4163	1.6360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.951	C1	C2	H8	109.871
C1	C2	H9	109.871	C2	C1	H5	111.594
C2	C1	H6	111.186	C2	C1	H7	111.186
C2	C3	N4	116.604	C2	C3	H10	109.268
C2	C3	H11	109.268	C3	C2	H8	108.840
C3	C2	H9	108.840	C3	N4	H12	109.967
C3	N4	H13	109.967	N4	C3	H10	107.608
N4	C3	H11	107.608	H5	C1	H6	107.602
H5	C1	H7	107.602	H6	C1	H7	107.471
H8	C2	H9	106.239	H10	C3	H11	105.960
H12	N4	H13	105.638

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.559
2	C	0.821
3	C	0.823
4	N	-0.224
5	H	-0.226
6	H	-0.188
7	H	-0.188
8	H	-0.311
9	H	-0.311
10	H	-0.333
11	H	-0.333
12	H	-0.044
13	H	-0.044

	x	y	z	Total
	-0.096	1.363	0.000	1.366
CHELPG
AIM
ESP

	x	y	z
x	8.575	0.805	0.000
y	0.805	8.400	0.000
z	0.000	0.000	7.065

<r²>	114.555
(<r²>)^1/2	10.703

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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