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	hartrees
Energy at 0K	-174.452773
Energy at 298.15K	-174.463141
HF Energy	-174.452773
Nuclear repulsion energy	131.041796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3383	0.49
2	A'	3146	2995	36.09
3	A'	3059	2913	81.47
4	A'	3055	2909	12.45
5	A'	3044	2899	23.89
6	A'	1678	1598	35.75
7	A'	1518	1445	7.91
8	A'	1506	1434	1.77
9	A'	1499	1428	0.10
10	A'	1420	1352	2.42
11	A'	1411	1344	10.21
12	A'	1329	1266	4.76
13	A'	1147	1092	5.00
14	A'	1118	1064	20.99
15	A'	1051	1001	0.14
16	A'	909	865	65.58
17	A'	823	784	157.77
18	A'	454	433	4.26
19	A'	270	257	4.88
20	A"	3647	3473	1.45
21	A"	3131	2982	68.03
22	A"	3108	2960	36.65
23	A"	3079	2932	3.09
24	A"	1505	1433	9.82
25	A"	1390	1323	0.11
26	A"	1329	1266	0.38
27	A"	1244	1185	0.00
28	A"	1038	989	0.01
29	A"	867	826	1.36
30	A"	754	718	1.84
31	A"	284	271	52.14
32	A"	215	205	5.31
33	A"	121	115	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.430	1.287	0.000
C2	0.000	0.750	0.000
C3	0.053	-0.780	0.000
N4	1.389	-1.374	0.000
H5	-1.444	2.381	0.000
H6	-1.978	0.945	0.884
H7	-1.978	0.945	-0.884
H8	0.539	1.127	0.880
H9	0.539	1.127	-0.880
H10	-0.483	-1.162	0.877
H11	-0.483	-1.162	-0.877
H12	1.913	-1.067	-0.815
H13	1.913	-1.067	0.815

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5271	2.5439	3.8762	1.0938	1.0955	1.0955	2.1619	2.1619	2.7692	2.7692	4.1693	4.1693
C2	1.5271		1.5312	2.5378	2.1779	2.1757	2.1757	1.0983	1.0983	2.1591	2.1591	2.7620	2.7620
C3	2.5439	1.5312		1.4619	3.4974	2.8079	2.8079	2.1557	2.1557	1.0967	1.0967	2.0512	2.0512
N4	3.8762	2.5378	1.4619		4.7033	4.1830	4.1830	2.7840	2.7840	2.0777	2.0777	1.0164	1.0164
H5	1.0938	2.1779	3.4974	4.7033		1.7689	1.7689	2.5052	2.5052	3.7750	3.7750	4.8810	4.8810
H6	1.0955	2.1757	2.8079	4.1830	1.7689		1.7687	2.5235	3.0790	2.5846	3.1279	4.6992	4.3816
H7	1.0955	2.1757	2.8079	4.1830	1.7689	1.7687		3.0790	2.5235	3.1279	2.5846	4.3816	4.6992
H8	2.1619	1.0983	2.1557	2.7840	2.5052	2.5235	3.0790		1.7597	2.5072	3.0616	3.0949	2.5902
H9	2.1619	1.0983	2.1557	2.7840	2.5052	3.0790	2.5235	1.7597		3.0616	2.5072	2.5902	3.0949
H10	2.7692	2.1591	1.0967	2.0777	3.7750	2.5846	3.1279	2.5072	3.0616		1.7545	2.9348	2.3984
H11	2.7692	2.1591	1.0967	2.0777	3.7750	3.1279	2.5846	3.0616	2.5072	1.7545		2.3984	2.9348
H12	4.1693	2.7620	2.0512	1.0164	4.8810	4.6992	4.3816	3.0949	2.5902	2.9348	2.3984		1.6305
H13	4.1693	2.7620	2.0512	1.0164	4.8810	4.3816	4.6992	2.5902	3.0949	2.3984	2.9348	1.6305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.570	C1	C2	H8	109.785
C1	C2	H9	109.785	C2	C1	H5	111.328
C2	C1	H6	111.045	C2	C1	H7	111.045
C2	C3	N4	115.941	C2	C3	H10	109.379
C2	C3	H11	109.379	C3	C2	H8	109.021
C3	C2	H9	109.021	C3	N4	H12	110.422
C3	N4	H13	110.422	N4	C3	H10	107.733
N4	C3	H11	107.733	H5	C1	H6	107.800
H5	C1	H7	107.800	H6	C1	H7	107.658
H8	C2	H9	106.470	H10	C3	H11	106.233
H12	N4	H13	106.660

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

using model chemistry: wB97X-D/6-31+G**

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	-0.576
2	C	-0.146
3	C	-0.285
4	N	-0.631
5	H	0.159
6	H	0.155
7	H	0.155
8	H	0.145
9	H	0.145
10	H	0.148
11	H	0.148
12	H	0.292
13	H	0.292

	x	y	z	Total
	0.115	1.541	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	7.161	0.540	0.000
y	0.540	7.010	0.000
z	0.000	0.000	6.156

<r²>	113.110
(<r²>)^1/2	10.635

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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