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	hartrees
Energy at 0K	-174.407222
Energy at 298.15K	-174.417770
HF Energy	-174.407222
Nuclear repulsion energy	135.890163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3358	0.26
2	A'	3158	3008	42.96
3	A'	3142	2992	35.05
4	A'	3064	2918	4.58
5	A'	2975	2834	68.09
6	A'	1652	1573	32.47
7	A'	1516	1444	4.74
8	A'	1499	1428	3.44
9	A'	1418	1351	16.09
10	A'	1384	1318	16.61
11	A'	1216	1158	5.51
12	A'	1174	1118	18.65
13	A'	1015	967	3.29
14	A'	869	827	114.97
15	A'	839	799	4.98
16	A'	476	454	9.88
17	A'	367	350	0.12
18	A'	286	272	0.26
19	A"	3609	3437	0.22
20	A"	3153	3003	0.08
21	A"	3140	2990	18.45
22	A"	3061	2915	31.75
23	A"	1493	1422	0.01
24	A"	1490	1419	0.31
25	A"	1426	1358	15.69
26	A"	1384	1319	0.10
27	A"	1270	1209	0.00
28	A"	1050	1000	0.79
29	A"	968	922	0.58
30	A"	934	889	0.29
31	A"	408	388	6.36
32	A"	301	287	28.33
33	A"	228	217	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.224	0.000
N2	-0.915	1.046	0.000
H3	1.219	0.826	0.000
C4	0.294	-0.639	1.255
C5	0.294	-0.639	-1.255
H6	-0.926	1.650	-0.815
H7	-0.926	1.650	0.815
H8	-0.601	-1.267	1.272
H9	-0.601	-1.267	-1.272
H10	1.179	-1.280	1.286
H11	1.179	-1.280	-1.286
H12	0.293	-0.018	2.157
H13	0.293	-0.018	-2.157

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4617	1.1030	1.5229	1.5229	2.0456	2.0456	2.1547	2.1547	2.1679	2.1679	2.1702	2.1702
N2	1.4617		2.1445	2.4236	2.4236	1.0141	1.0141	2.6586	2.6586	3.3834	3.3834	2.6912	2.6912
H3	1.1030	2.1445		2.1388	2.1388	2.4375	2.4375	3.0510	3.0510	2.4679	2.4679	2.4941	2.4941
C4	1.5229	2.4236	2.1388		2.5097	3.3180	2.6304	1.0935	2.7532	1.0931	2.7662	1.0944	3.4674
C5	1.5229	2.4236	2.1388	2.5097		2.6304	3.3180	2.7532	1.0935	2.7662	1.0931	3.4674	1.0944
H6	2.0456	1.0141	2.4375	3.3180	2.6304		1.6297	3.6013	2.9705	4.1746	3.6380	3.6191	2.4636
H7	2.0456	1.0141	2.4375	2.6304	3.3180	1.6297		2.9705	3.6013	3.6380	4.1746	2.4636	3.6191
H8	2.1547	2.6586	3.0510	1.0935	2.7532	3.6013	2.9705		2.5438	1.7795	3.1163	1.7722	3.7567
H9	2.1547	2.6586	3.0510	2.7532	1.0935	2.9705	3.6013	2.5438		3.1163	1.7795	3.7567	1.7722
H10	2.1679	3.3834	2.4679	1.0931	2.7662	4.1746	3.6380	1.7795	3.1163		2.5728	1.7700	3.7722
H11	2.1679	3.3834	2.4679	2.7662	1.0931	3.6380	4.1746	3.1163	1.7795	2.5728		3.7722	1.7700
H12	2.1702	2.6912	2.4941	1.0944	3.4674	3.6191	2.4636	1.7722	3.7567	1.7700	3.7722		4.3132
H13	2.1702	2.6912	2.4941	3.4674	1.0944	2.4636	3.6191	3.7567	1.7722	3.7722	1.7700	4.3132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.116	C1	N2	H7	110.116
C1	C4	H8	109.790	C1	C4	H10	110.859
C1	C4	H12	110.967	C1	C5	H9	109.790
C1	C5	H11	110.859	C1	C5	H13	110.967
N2	C1	H3	112.728	N2	C1	C4	108.577
N2	C1	C5	108.577	H3	C1	C4	108.005
H3	C1	C5	108.005	C4	C1	C5	110.971
H6	N2	H7	106.925	H8	C4	H10	108.942
H8	C4	H12	108.187	H9	C5	H11	108.942
H9	C5	H13	108.187	H10	C4	H12	108.021
H11	C5	H13	108.021

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

using model chemistry: M06-2X/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	0.028
2	N	-0.558
3	H	0.073
4	C	-0.391
5	C	-0.391
6	H	0.241
7	H	0.241
8	H	0.136
9	H	0.136
10	H	0.124
11	H	0.124
12	H	0.119
13	H	0.119

	x	y	z	Total
	0.872	0.830	0.000	1.204
CHELPG
AIM
ESP

	x	y	z
x	5.841	-0.475	0.000
y	-0.475	6.200	0.000
z	0.000	0.000	6.604

<r²>	92.623
(<r²>)^1/2	9.624

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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