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	hartrees
Energy at 0K	-174.252347
Energy at 298.15K	-174.262708
Nuclear repulsion energy	134.858789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3340	5.45
2	A'	3075	3033	49.13
3	A'	3056	3014	43.30
4	A'	2981	2940	4.69
5	A'	2850	2811	86.93
6	A'	1617	1595	26.78
7	A'	1475	1455	4.32
8	A'	1459	1439	4.35
9	A'	1377	1358	14.53
10	A'	1336	1318	20.07
11	A'	1173	1157	5.47
12	A'	1127	1112	18.55
13	A'	982	968	6.53
14	A'	847	835	107.85
15	A'	806	795	12.52
16	A'	460	454	11.46
17	A'	353	348	0.10
18	A'	260	256	0.21
19	A"	3476	3428	2.09
20	A"	3070	3028	0.00
21	A"	3054	3012	19.04
22	A"	2977	2936	40.95
23	A"	1454	1434	0.02
24	A"	1449	1429	0.30
25	A"	1377	1358	16.82
26	A"	1345	1326	0.00
27	A"	1239	1222	0.12
28	A"	1018	1004	1.30
29	A"	938	925	0.43
30	A"	903	891	0.56
31	A"	395	390	7.05
32	A"	294	290	36.70
33	A"	213	210	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.221	0.000
N2	-0.923	1.055	0.000
H3	1.234	0.822	0.000
C4	0.294	-0.643	1.266
C5	0.294	-0.643	-1.266
H6	-0.900	1.677	-0.816
H7	-0.900	1.677	0.816
H8	-0.612	-1.271	1.294
H9	-0.612	-1.271	-1.294
H10	1.180	-1.297	1.298
H11	1.180	-1.297	-1.298
H12	0.303	-0.019	2.176
H13	0.303	-0.019	-2.176

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4748	1.1162	1.5323	1.5323	2.0525	2.0525	2.1730	2.1730	2.1851	2.1851	2.1894	2.1894
N2	1.4748		2.1692	2.4422	2.4422	1.0267	1.0267	2.6800	2.6800	3.4114	3.4114	2.7190	2.7190
H3	1.1162	2.1692		2.1524	2.1524	2.4398	2.4398	3.0765	3.0765	2.4855	2.4855	2.5118	2.5118
C4	1.5323	2.4422	2.1524		2.5312	3.3381	2.6479	1.1025	2.7872	1.1020	2.7904	1.1038	3.4979
C5	1.5323	2.4422	2.1524	2.5312		2.6479	3.3381	2.7872	1.1025	2.7904	1.1020	3.4979	1.1038
H6	2.0525	1.0267	2.4398	3.3381	2.6479		1.6324	3.6375	3.0008	4.2004	3.6613	3.6443	2.4852
H7	2.0525	1.0267	2.4398	2.6479	3.3381	1.6324		3.0008	3.6375	3.6613	4.2004	2.4852	3.6443
H8	2.1730	2.6800	3.0765	1.1025	2.7872	3.6375	3.0008		2.5889	1.7925	3.1520	1.7841	3.8014
H9	2.1730	2.6800	3.0765	2.7872	1.1025	3.0008	3.6375	2.5889		3.1520	1.7925	3.8014	1.7841
H10	2.1851	3.4114	2.4855	1.1020	2.7904	4.2004	3.6613	1.7925	3.1520		2.5964	1.7810	3.8042
H11	2.1851	3.4114	2.4855	2.7904	1.1020	3.6613	4.2004	3.1520	1.7925	2.5964		3.8042	1.7810
H12	2.1894	2.7190	2.5118	1.1038	3.4979	3.6443	2.4852	1.7841	3.8014	1.7810	3.8042		4.3523
H13	2.1894	2.7190	2.5118	3.4979	1.1038	2.4852	3.6443	3.8014	1.7841	3.8042	1.7810	4.3523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.953	C1	N2	H7	108.953
C1	C4	H8	110.045	C1	C4	H10	111.029
C1	C4	H12	111.264	C1	C5	H9	110.045
C1	C5	H11	111.029	C1	C5	H13	111.264
N2	C1	H3	112.967	N2	C1	C4	108.595
N2	C1	C5	108.595	H3	C1	C4	107.677
H3	C1	C5	107.677	C4	C1	C5	111.365
H6	N2	H7	105.311	H8	C4	H10	108.800
H8	C4	H12	107.919	H9	C5	H11	108.800
H9	C5	H13	107.919	H10	C4	H12	107.680
H11	C5	H13	107.680

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)

using model chemistry: PBEPBE/6-31G**

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	0.009
2	N	-0.575
3	H	0.084
4	C	-0.346
5	C	-0.346
6	H	0.234
7	H	0.234
8	H	0.131
9	H	0.131
10	H	0.114
11	H	0.114
12	H	0.108
13	H	0.108

	x	y	z	Total
	0.933	0.903	0.000	1.299
CHELPG
AIM
ESP

	x	y	z
x	5.854	-0.527	0.000
y	-0.527	6.286	0.000
z	0.000	0.000	6.698

<r²>	93.767
(<r²>)^1/2	9.683

All results from a given calculation for CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)