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	hartrees
Energy at 0K	-174.479589
Energy at 298.15K	-174.490093
Nuclear repulsion energy	135.986837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3362	3.75
2	A'	3140	2997	66.76
3	A'	3120	2978	57.43
4	A'	3053	2914	4.92
5	A'	2947	2813	88.12
6	A'	1722	1643	45.87
7	A'	1531	1461	9.20
8	A'	1515	1446	6.31
9	A'	1430	1365	20.22
10	A'	1391	1328	15.22
11	A'	1219	1163	6.44
12	A'	1177	1124	23.28
13	A'	1012	966	4.06
14	A'	880	840	136.23
15	A'	837	799	2.05
16	A'	475	453	12.22
17	A'	364	347	0.13
18	A'	265	253	0.18
19	A"	3602	3438	1.05
20	A"	3134	2991	0.14
21	A"	3117	2975	23.96
22	A"	3048	2909	50.29
23	A"	1508	1439	0.27
24	A"	1505	1436	0.55
25	A"	1435	1370	19.91
26	A"	1398	1334	1.25
27	A"	1284	1225	0.04
28	A"	1055	1007	1.25
29	A"	973	928	0.46
30	A"	937	894	0.23
31	A"	405	387	7.88
32	A"	299	285	42.66
33	A"	219	209	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.365	0.000
N2	-1.386	-0.099	0.000
H3	0.072	1.466	0.000
C4	0.686	-0.149	1.256
C5	0.686	-0.149	-1.256
H6	-1.871	0.264	-0.812
H7	-1.871	0.264	0.812
H8	0.644	-1.240	1.287
H9	0.644	-1.240	-1.287
H10	1.732	0.163	1.292
H11	1.732	0.163	-1.292
H12	0.197	0.230	2.158
H13	0.197	0.230	-2.158

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4618	1.1042	1.5204	1.5204	2.0425	2.0425	2.1557	2.1557	2.1703	2.1703	2.1715	2.1715
N2	1.4618		2.1398	2.4234	2.4234	1.0133	1.0133	2.6608	2.6608	3.3854	3.3854	2.6970	2.6970
H3	1.1042	2.1398		2.1364	2.1364	2.4256	2.4256	3.0513	3.0513	2.4747	2.4747	2.4906	2.4906
C4	1.5204	2.4234	2.1364		2.5120	3.3145	2.6280	1.0924	2.7676	1.0923	2.7722	1.0940	3.4700
C5	1.5204	2.4234	2.1364	2.5120		2.6280	3.3145	2.7676	1.0924	2.7722	1.0923	3.4700	1.0940
H6	2.0425	1.0133	2.4256	3.3145	2.6280		1.6241	3.6049	2.9690	4.1740	3.6366	3.6198	2.4683
H7	2.0425	1.0133	2.4256	2.6280	3.3145	1.6241		2.9690	3.6049	3.6366	4.1740	2.4683	3.6198
H8	2.1557	2.6608	3.0513	1.0924	2.7676	3.6049	2.9690		2.5741	1.7755	3.1312	1.7667	3.7726
H9	2.1557	2.6608	3.0513	2.7676	1.0924	2.9690	3.6049	2.5741		3.1312	1.7755	3.7726	1.7667
H10	2.1703	3.3854	2.4747	1.0923	2.7722	4.1740	3.6366	1.7755	3.1312		2.5843	1.7637	3.7771
H11	2.1703	3.3854	2.4747	2.7722	1.0923	3.6366	4.1740	3.1312	1.7755	2.5843		3.7771	1.7637
H12	2.1715	2.6970	2.4906	1.0940	3.4700	3.6198	2.4683	1.7667	3.7726	1.7637	3.7771		4.3167
H13	2.1715	2.6970	2.4906	3.4700	1.0940	2.4683	3.6198	3.7726	1.7667	3.7771	1.7637	4.3167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.897	C1	N2	H7	109.897
C1	C4	H8	110.106	C1	C4	H10	111.273
C1	C4	H12	111.272	C1	C5	H9	110.106
C1	C5	H11	111.273	C1	C5	H13	111.272
N2	C1	H3	112.258	N2	C1	C4	108.687
N2	C1	C5	108.687	H3	C1	C4	107.921
H3	C1	C5	107.921	C4	C1	C5	111.398
H6	N2	H7	106.528	H8	C4	H10	108.713
H8	C4	H12	107.805	H9	C5	H11	108.713
H9	C5	H13	107.805	H10	C4	H12	107.552
H11	C5	H13	107.552

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

using model chemistry: mPW1PW91/6-311G*

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	-0.118
2	N	-0.759
3	H	0.190
4	C	-0.636
5	C	-0.636
6	H	0.322
7	H	0.322
8	H	0.228
9	H	0.228
10	H	0.217
11	H	0.217
12	H	0.212
13	H	0.212

	x	y	z	Total
	-0.188	1.392	0.000	1.404
CHELPG
AIM
ESP

<r²>	92.787
(<r²>)^1/2	9.633

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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