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	hartrees
Energy at 0K	-174.277227
Energy at 298.15K	-174.287591
Nuclear repulsion energy	134.992315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3342	8.71
2	A'	3050	3019	64.81
3	A'	3031	2999	56.06
4	A'	2965	2935	5.12
5	A'	2841	2812	92.77
6	A'	1664	1647	40.69
7	A'	1479	1464	10.04
8	A'	1462	1447	6.38
9	A'	1376	1362	16.85
10	A'	1332	1318	15.94
11	A'	1173	1160	5.39
12	A'	1127	1115	19.23
13	A'	980	970	7.81
14	A'	853	844	119.87
15	A'	806	798	8.48
16	A'	462	457	11.64
17	A'	355	351	0.10
18	A'	256	253	0.15
19	A"	3457	3421	3.56
20	A"	3045	3013	0.00
21	A"	3028	2997	23.05
22	A"	2961	2930	51.17
23	A"	1456	1441	0.05
24	A"	1453	1438	0.82
25	A"	1377	1363	19.16
26	A"	1348	1334	1.51
27	A"	1244	1231	0.23
28	A"	1022	1011	1.53
29	A"	940	930	0.30
30	A"	905	896	0.21
31	A"	395	391	7.64
32	A"	292	289	41.14
33	A"	209	207	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.220	0.000
N2	-0.922	1.054	0.000
H3	1.229	0.827	0.000
C4	0.294	-0.642	1.264
C5	0.294	-0.642	-1.264
H6	-0.906	1.672	-0.818
H7	-0.906	1.672	0.818
H8	-0.613	-1.266	1.296
H9	-0.613	-1.266	-1.296
H10	1.177	-1.299	1.299
H11	1.177	-1.299	-1.299
H12	0.308	-0.019	2.174
H13	0.308	-0.019	-2.174

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4748	1.1146	1.5296	1.5296	2.0539	2.0539	2.1702	2.1702	2.1846	2.1846	2.1871	2.1871
N2	1.4748		2.1628	2.4397	2.4397	1.0250	1.0250	2.6752	2.6752	3.4101	3.4101	2.7183	2.7183
H3	1.1146	2.1628		2.1514	2.1514	2.4376	2.4376	3.0744	3.0744	2.4919	2.4919	2.5081	2.5081
C4	1.5296	2.4397	2.1514		2.5278	3.3358	2.6444	1.1014	2.7869	1.1011	2.7890	1.1029	3.4939
C5	1.5296	2.4397	2.1514	2.5278		2.6444	3.3358	2.7869	1.1014	2.7890	1.1011	3.4939	1.1029
H6	2.0539	1.0250	2.4376	3.3358	2.6444		1.6355	3.6309	2.9906	4.2006	3.6602	3.6445	2.4842
H7	2.0539	1.0250	2.4376	2.6444	3.3358	1.6355		2.9906	3.6309	3.6602	4.2006	2.4842	3.6445
H8	2.1702	2.6752	3.0744	1.1014	2.7869	3.6309	2.9906		2.5925	1.7902	3.1526	1.7811	3.8006
H9	2.1702	2.6752	3.0744	2.7869	1.1014	2.9906	3.6309	2.5925		3.1526	1.7902	3.8006	1.7811
H10	2.1846	3.4101	2.4919	1.1011	2.7890	4.2006	3.6602	1.7902	3.1526		2.5975	1.7779	3.8019
H11	2.1846	3.4101	2.4919	2.7890	1.1011	3.6602	4.2006	3.1526	1.7902	2.5975		3.8019	1.7779
H12	2.1871	2.7183	2.5081	1.1029	3.4939	3.6445	2.4842	1.7811	3.8006	1.7779	3.8019		4.3480
H13	2.1871	2.7183	2.5081	3.4939	1.1029	2.4842	3.6445	3.8006	1.7811	3.8019	1.7779	4.3480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.167	C1	N2	H7	109.167
C1	C4	H8	110.078	C1	C4	H10	111.242
C1	C4	H12	111.328	C1	C5	H9	110.078
C1	C5	H11	111.242	C1	C5	H13	111.328
N2	C1	H3	112.544	N2	C1	C4	108.577
N2	C1	C5	108.577	H3	C1	C4	107.870
H3	C1	C5	107.870	C4	C1	C5	111.439
H6	N2	H7	105.843	H8	C4	H10	108.738
H8	C4	H12	107.798	H9	C5	H11	108.738
H9	C5	H13	107.798	H10	C4	H12	107.537
H11	C5	H13	107.537

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

using model chemistry: PBEPBE/6-311G*

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	-0.119
2	N	-0.714
3	H	0.182
4	C	-0.617
5	C	-0.617
6	H	0.308
7	H	0.308
8	H	0.220
9	H	0.220
10	H	0.210
11	H	0.210
12	H	0.205
13	H	0.205

	x	y	z	Total
	0.978	1.001	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	6.331	-0.475	0.000
y	-0.475	6.765	0.000
z	0.000	0.000	7.241

<r²>	94.061
(<r²>)^1/2	9.698

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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