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	hartrees
Energy at 0K	-174.395281
Energy at 298.15K	-174.405666
HF Energy	-174.395281
Nuclear repulsion energy	131.579612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3380	0.29
2	A'	3146	3013	29.33
3	A'	3059	2930	35.48
4	A'	3048	2919	58.79
5	A'	3038	2909	4.13
6	A'	1665	1595	20.11
7	A'	1509	1445	3.55
8	A'	1493	1430	0.77
9	A'	1481	1419	0.14
10	A'	1404	1345	2.06
11	A'	1401	1341	6.01
12	A'	1320	1264	9.92
13	A'	1154	1105	3.23
14	A'	1114	1067	16.40
15	A'	1057	1012	0.34
16	A'	923	884	105.67
17	A'	854	818	83.24
18	A'	443	424	3.01
19	A'	255	244	3.34
20	A"	3611	3458	0.07
21	A"	3136	3004	46.71
22	A"	3098	2967	41.38
23	A"	3071	2941	0.36
24	A"	1497	1434	6.28
25	A"	1392	1333	0.26
26	A"	1321	1265	0.47
27	A"	1241	1189	0.01
28	A"	1032	989	0.01
29	A"	854	817	1.26
30	A"	741	710	2.77
31	A"	294	282	39.85
32	A"	223	214	5.87
33	A"	131	126	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	1.282	0.000
C2	0.000	0.746	0.000
C3	-0.056	-0.778	0.000
N4	-1.383	-1.371	0.000
H5	1.444	2.373	0.000
H6	1.972	0.940	0.881
H7	1.972	0.940	-0.881
H8	-0.541	1.122	0.876
H9	-0.541	1.122	-0.876
H10	0.485	-1.158	-0.873
H11	0.485	-1.158	0.873
H12	-1.900	-1.042	-0.807
H13	-1.900	-1.042	0.807

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5210	2.5363	3.8626	1.0911	1.0928	1.0928	2.1566	2.1566	2.7566	2.7566	4.1350	4.1350
C2	1.5210		1.5254	2.5295	2.1752	2.1686	2.1686	1.0957	1.0957	2.1505	2.1505	2.7312	2.7312
C3	2.5363	1.5254		1.4541	3.4899	2.8000	2.8000	2.1475	2.1475	1.0952	1.0952	2.0300	2.0300
N4	3.8626	2.5295	1.4541		4.6920	4.1686	4.1686	2.7737	2.7737	2.0733	2.0733	1.0130	1.0130
H5	1.0911	2.1752	3.4899	4.6920		1.7632	1.7632	2.5044	2.5044	3.7619	3.7619	4.8474	4.8474
H6	1.0928	2.1686	2.8000	4.1686	1.7632		1.7614	2.5195	3.0714	3.1129	2.5717	4.6658	4.3504
H7	1.0928	2.1686	2.8000	4.1686	1.7632	1.7614		3.0714	2.5195	2.5717	3.1129	4.3504	4.6658
H8	2.1566	1.0957	2.1475	2.7737	2.5044	2.5195	3.0714		1.7519	3.0512	2.4999	3.0600	2.5565
H9	2.1566	1.0957	2.1475	2.7737	2.5044	3.0714	2.5195	1.7519		2.4999	3.0512	2.5565	3.0600
H10	2.7566	2.1505	1.0952	2.0733	3.7619	3.1129	2.5717	3.0512	2.4999		1.7467	2.3882	2.9194
H11	2.7566	2.1505	1.0952	2.0733	3.7619	2.5717	3.1129	2.4999	3.0512	1.7467		2.9194	2.3882
H12	4.1350	2.7312	2.0300	1.0130	4.8474	4.6658	4.3504	3.0600	2.5565	2.3882	2.9194		1.6143
H13	4.1350	2.7312	2.0300	1.0130	4.8474	4.3504	4.6658	2.5565	3.0600	2.9194	2.3882	1.6143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.724	C1	C2	H8	109.941
C1	C2	H9	109.941	C2	C1	H5	111.710
C2	C1	H6	111.078	C2	C1	H7	111.078
C2	C3	N4	116.177	C2	C3	H10	109.190
C2	C3	H11	109.190	C3	C2	H8	108.928
C3	C2	H9	108.928	C3	N4	H12	109.439
C3	N4	H13	109.439	N4	C3	H10	108.008
N4	C3	H11	108.008	H5	C1	H6	107.686
H5	C1	H7	107.686	H6	C1	H7	107.408
H8	C2	H9	106.157	H10	C3	H11	105.766
H12	N4	H13	105.648

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.403
2	C	-0.207
3	C	-0.131
4	N	-0.545
5	H	0.126
6	H	0.127
7	H	0.127
8	H	0.103
9	H	0.103
10	H	0.115
11	H	0.115
12	H	0.235
13	H	0.235

	x	y	z	Total
	-0.206	1.308	0.000	1.325
CHELPG
AIM
ESP

	x	y	z
x	6.641	0.583	0.000
y	0.583	6.130	0.000
z	0.000	0.000	5.782

<r²>	111.582
(<r²>)^1/2	10.563

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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