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	hartrees
Energy at 0K	-174.257747
Energy at 298.15K	-174.268295
HF Energy	-174.073507
Nuclear repulsion energy	135.528827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3304	2.52
2	A'	3167	3006	55.31
3	A'	3146	2986	49.46
4	A'	3077	2921	3.70
5	A'	2971	2820	83.29
6	A'	1715	1628	32.62
7	A'	1560	1481	4.99
8	A'	1546	1468	3.39
9	A'	1463	1389	11.98
10	A'	1415	1343	21.32
11	A'	1237	1174	4.90
12	A'	1190	1129	20.92
13	A'	1024	972	6.84
14	A'	903	857	128.33
15	A'	837	795	1.78
16	A'	482	458	11.54
17	A'	369	351	0.12
18	A'	274	260	0.24
19	A"	3570	3389	1.10
20	A"	3161	3000	0.60
21	A"	3143	2984	20.31
22	A"	3073	2917	40.77
23	A"	1540	1461	0.11
24	A"	1536	1458	0.43
25	A"	1461	1387	15.64
26	A"	1429	1357	0.17
27	A"	1297	1232	0.03
28	A"	1063	1009	1.25
29	A"	987	937	0.28
30	A"	954	905	0.24
31	A"	410	389	6.96
32	A"	306	291	41.76
33	A"	225	213	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.221	0.000
N2	-0.915	1.053	0.000
H3	1.222	0.819	0.000
C4	0.293	-0.641	1.261
C5	0.293	-0.641	-1.261
H6	-0.922	1.659	-0.816
H7	-0.922	1.659	0.816
H8	-0.602	-1.268	1.284
H9	-0.602	-1.268	-1.284
H10	1.178	-1.284	1.294
H11	1.178	-1.284	-1.294
H12	0.297	-0.019	2.163
H13	0.297	-0.019	-2.163

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4671	1.1045	1.5269	1.5269	2.0527	2.0527	2.1605	2.1605	2.1726	2.1726	2.1758	2.1758
N2	1.4671		2.1496	2.4324	2.4324	1.0171	1.0171	2.6710	2.6710	3.3931	3.3931	2.7004	2.7004
H3	1.1045	2.1496		2.1405	2.1405	2.4431	2.4431	3.0548	3.0548	2.4692	2.4692	2.4969	2.4969
C4	1.5269	2.4324	2.1405		2.5215	3.3289	2.6391	1.0937	2.7698	1.0940	2.7791	1.0955	3.4793
C5	1.5269	2.4324	2.1405	2.5215		2.6391	3.3289	2.7698	1.0937	2.7791	1.0940	3.4793	1.0955
H6	2.0527	1.0171	2.4431	3.3289	2.6391		1.6325	3.6174	2.9822	4.1863	3.6468	3.6296	2.4725
H7	2.0527	1.0171	2.4431	2.6391	3.3289	1.6325		2.9822	3.6174	3.6468	4.1863	2.4725	3.6296
H8	2.1605	2.6710	3.0548	1.0937	2.7698	3.6174	2.9822		2.5682	1.7799	3.1330	1.7722	3.7747
H9	2.1605	2.6710	3.0548	2.7698	1.0937	2.9822	3.6174	2.5682		3.1330	1.7799	3.7747	1.7722
H10	2.1726	3.3931	2.4692	1.0940	2.7791	4.1863	3.6468	1.7799	3.1330		2.5883	1.7694	3.7849
H11	2.1726	3.3931	2.4692	2.7791	1.0940	3.6468	4.1863	3.1330	1.7799	2.5883		3.7849	1.7694
H12	2.1758	2.7004	2.4969	1.0955	3.4793	3.6296	2.4725	1.7722	3.7747	1.7694	3.7849		4.3251
H13	2.1758	2.7004	2.4969	3.4793	1.0955	2.4725	3.6296	3.7747	1.7722	3.7849	1.7694	4.3251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.121	C1	N2	H7	110.121
C1	C4	H8	109.964	C1	C4	H10	110.901
C1	C4	H12	111.067	C1	C5	H9	109.964
C1	C5	H11	110.901	C1	C5	H13	111.067
N2	C1	H3	112.659	N2	C1	C4	108.657
N2	C1	C5	108.657	H3	C1	C4	107.790
H3	C1	C5	107.790	C4	C1	C5	111.318
H6	N2	H7	106.745	H8	C4	H10	108.899
H8	C4	H12	108.096	H9	C5	H11	108.899
H9	C5	H13	108.096	H10	C4	H12	107.828
H11	C5	H13	107.828

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

using model chemistry: B2PLYP/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	0.029
2	N	-0.738
3	H	0.113
4	C	-0.450
5	C	-0.450
6	H	0.300
7	H	0.300
8	H	0.162
9	H	0.162
10	H	0.145
11	H	0.145
12	H	0.140
13	H	0.140

	x	y	z	Total
	1.022	0.930	0.000	1.381
CHELPG
AIM
ESP

	x	y	z
x	5.528	-0.481	0.000
y	-0.481	5.875	0.000
z	0.000	0.000	6.250

<r²>	93.221
(<r²>)^1/2	9.655

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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