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	hartrees
Energy at 0K	-174.499078
Energy at 298.15K	-174.509451
HF Energy	-174.499078
Nuclear repulsion energy	131.469150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3372	0.76
2	A'	3130	2992	34.04
3	A'	3050	2915	75.78
4	A'	3047	2913	20.87
5	A'	3037	2903	10.75
6	A'	1666	1593	23.30
7	A'	1516	1449	6.10
8	A'	1502	1436	1.75
9	A'	1495	1429	0.09
10	A'	1412	1350	3.68
11	A'	1405	1344	5.79
12	A'	1329	1270	5.05
13	A'	1149	1099	3.06
14	A'	1111	1062	17.13
15	A'	1047	1001	0.23
16	A'	916	875	93.89
17	A'	840	803	106.95
18	A'	452	432	3.04
19	A'	266	254	3.86
20	A"	3608	3449	0.17
21	A"	3117	2980	64.10
22	A"	3091	2955	34.74
23	A"	3064	2930	0.82
24	A"	1499	1433	7.69
25	A"	1390	1329	0.18
26	A"	1328	1269	0.53
27	A"	1246	1192	0.01
28	A"	1040	994	0.00
29	A"	867	829	1.02
30	A"	755	722	2.52
31	A"	281	269	40.04
32	A"	205	196	3.98
33	A"	121	116	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.424	1.283	0.000
C2	0.000	0.746	0.000
C3	0.052	-0.779	0.000
N4	1.386	-1.369	0.000
H5	-1.439	2.372	0.000
H6	-1.971	0.941	0.881
H7	-1.971	0.941	-0.881
H8	0.537	1.120	0.876
H9	0.537	1.120	-0.876
H10	-0.483	-1.159	0.874
H11	-0.483	-1.159	-0.874
H12	1.902	-1.045	-0.808
H13	1.902	-1.045	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5222	2.5357	3.8640	1.0897	1.0914	1.0914	2.1549	2.1549	2.7584	2.7584	4.1399	4.1399
C2	1.5222		1.5257	2.5289	2.1713	2.1676	2.1676	1.0939	1.0939	2.1504	2.1504	2.7350	2.7350
C3	2.5357	1.5257		1.4586	3.4859	2.7978	2.7978	2.1466	2.1466	1.0929	1.0929	2.0366	2.0366
N4	3.8640	2.5289	1.4586		4.6880	4.1693	4.1693	2.7720	2.7720	2.0740	2.0740	1.0128	1.0128
H5	1.0897	2.1713	3.4859	4.6880		1.7626	1.7626	2.4984	2.4984	3.7607	3.7607	4.8470	4.8470
H6	1.0914	2.1676	2.7978	4.1693	1.7626		1.7619	2.5146	3.0679	2.5735	3.1148	4.6692	4.3535
H7	1.0914	2.1676	2.7978	4.1693	1.7626	1.7619		3.0679	2.5146	3.1148	2.5735	4.3535	4.6692
H8	2.1549	1.0939	2.1466	2.7720	2.4984	2.5146	3.0679		1.7529	2.4965	3.0489	3.0639	2.5600
H9	2.1549	1.0939	2.1466	2.7720	2.4984	3.0679	2.5146	1.7529		3.0489	2.4965	2.5600	3.0639
H10	2.7584	2.1504	1.0929	2.0740	3.7607	2.5735	3.1148	2.4965	3.0489		1.7477	2.9214	2.3893
H11	2.7584	2.1504	1.0929	2.0740	3.7607	3.1148	2.5735	3.0489	2.4965	1.7477		2.3893	2.9214
H12	4.1399	2.7350	2.0366	1.0128	4.8470	4.6692	4.3535	3.0639	2.5600	2.9214	2.3893		1.6168
H13	4.1399	2.7350	2.0366	1.0128	4.8470	4.3535	4.6692	2.5600	3.0639	2.3893	2.9214	1.6168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.601	C1	C2	H8	109.833
C1	C2	H9	109.833	C2	C1	H5	111.392
C2	C1	H6	110.996	C2	C1	H7	110.996
C2	C3	N4	115.844	C2	C3	H10	109.300
C2	C3	H11	109.300	C3	C2	H8	108.945
C3	C2	H9	108.945	C3	N4	H12	109.676
C3	N4	H13	109.676	N4	C3	H10	107.893
N4	C3	H11	107.893	H5	C1	H6	107.826
H5	C1	H7	107.826	H6	C1	H7	107.640
H8	C2	H9	106.490	H10	C3	H11	106.175
H12	N4	H13	105.917

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

using model chemistry: wB97X-D/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	-0.283
2	C	-0.166
3	C	-0.078
4	N	-0.308
5	H	0.094
6	H	0.085
7	H	0.085
8	H	0.080
9	H	0.080
10	H	0.087
11	H	0.087
12	H	0.118
13	H	0.118

	x	y	z	Total
	0.175	1.321	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	7.357	0.610	0.000
y	0.610	6.967	0.000
z	0.000	0.000	6.328

<r²>	112.149
(<r²>)^1/2	10.590

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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