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	hartrees
Energy at 0K	-174.385803
Energy at 298.15K	-174.396221
HF Energy	-174.141529
Nuclear repulsion energy	131.306638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3357	1.14
2	A'	3120	2994	34.11
3	A'	3048	2924	58.60
4	A'	3042	2919	29.98
5	A'	3029	2906	12.59
6	A'	1668	1600	20.78
7	A'	1523	1461	4.93
8	A'	1509	1448	0.91
9	A'	1497	1436	0.02
10	A'	1421	1364	3.69
11	A'	1405	1348	4.18
12	A'	1336	1282	6.55
13	A'	1149	1102	4.25
14	A'	1096	1052	13.18
15	A'	1040	998	0.61
16	A'	923	886	101.85
17	A'	846	811	96.02
18	A'	447	429	2.68
19	A'	265	254	3.70
20	A"	3581	3436	0.08
21	A"	3113	2986	61.53
22	A"	3085	2960	32.79
23	A"	3056	2932	1.95
24	A"	1514	1452	6.79
25	A"	1397	1341	0.24
26	A"	1333	1279	0.62
27	A"	1253	1202	0.00
28	A"	1041	999	0.03
29	A"	866	830	1.04
30	A"	751	721	1.94
31	A"	282	271	36.54
32	A"	225	216	6.42
33	A"	133	127	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	1.289	0.000
C2	0.000	0.747	0.000
C3	0.052	-0.779	0.000
N4	1.387	-1.377	0.000
H5	-1.438	2.378	0.000
H6	-1.974	0.950	0.880
H7	-1.974	0.950	-0.880
H8	0.539	1.120	0.875
H9	0.539	1.120	-0.875
H10	-0.484	-1.157	0.873
H11	-0.484	-1.157	-0.873
H12	1.906	-1.053	-0.808
H13	1.906	-1.053	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5249	2.5413	3.8753	1.0889	1.0904	1.0904	2.1571	2.1571	2.7626	2.7626	4.1511	4.1511
C2	1.5249		1.5275	2.5373	2.1739	2.1702	2.1702	1.0932	1.0932	2.1506	2.1506	2.7430	2.7430
C3	2.5413	1.5275		1.4632	3.4906	2.8045	2.8045	2.1469	2.1469	1.0920	1.0920	2.0408	2.0408
N4	3.8753	2.5373	1.4632		4.6989	4.1813	4.1813	2.7786	2.7786	2.0766	2.0766	1.0134	1.0134
H5	1.0889	2.1739	3.4906	4.6989		1.7602	1.7602	2.5013	2.5013	3.7641	3.7641	4.8579	4.8579
H6	1.0904	2.1702	2.8045	4.1813	1.7602		1.7595	2.5179	3.0693	2.5806	3.1196	4.6804	4.3662
H7	1.0904	2.1702	2.8045	4.1813	1.7602	1.7595		3.0693	2.5179	3.1196	2.5806	4.3662	4.6804
H8	2.1571	1.0932	2.1469	2.7786	2.5013	2.5179	3.0693		1.7509	2.4963	3.0477	3.0693	2.5675
H9	2.1571	1.0932	2.1469	2.7786	2.5013	3.0693	2.5179	1.7509		3.0477	2.4963	2.5675	3.0693
H10	2.7626	2.1506	1.0920	2.0766	3.7641	2.5806	3.1196	2.4963	3.0477		1.7461	2.9237	2.3931
H11	2.7626	2.1506	1.0920	2.0766	3.7641	3.1196	2.5806	3.0477	2.4963	1.7461		2.3931	2.9237
H12	4.1511	2.7430	2.0408	1.0134	4.8579	4.6804	4.3662	3.0693	2.5675	2.9237	2.3931		1.6156
H13	4.1511	2.7430	2.0408	1.0134	4.8579	4.3662	4.6804	2.5675	3.0693	2.3931	2.9237	1.6156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.729	C1	C2	H8	109.861
C1	C2	H9	109.861	C2	C1	H5	111.460
C2	C1	H6	111.071	C2	C1	H7	111.071
C2	C3	N4	116.059	C2	C3	H10	109.245
C2	C3	H11	109.245	C3	C2	H8	108.885
C3	C2	H9	108.885	C3	N4	H12	109.645
C3	N4	H13	109.645	N4	C3	H10	107.836
N4	C3	H11	107.836	H5	C1	H6	107.744
H5	C1	H7	107.744	H6	C1	H7	107.575
H8	C2	H9	106.416	H10	C3	H11	106.168
H12	N4	H13	105.713

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

using model chemistry: B2PLYP/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	-0.339
2	C	-0.178
3	C	-0.109
4	N	-0.336
5	H	0.111
6	H	0.102
7	H	0.102
8	H	0.089
9	H	0.089
10	H	0.101
11	H	0.101
12	H	0.133
13	H	0.133

	x	y	z	Total
	0.165	1.309	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	7.394	0.648	0.000
y	0.648	6.992	0.000
z	0.000	0.000	6.306

<r²>	112.741
(<r²>)^1/2	10.618

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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