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	hartrees
Energy at 0K	-174.464505
Energy at 298.15K	-174.475100
HF Energy	-174.464505
Nuclear repulsion energy	136.083660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3364	0.00
2	A'	3142	3001	41.28
3	A'	3129	2988	33.94
4	A'	3059	2922	5.25
5	A'	2989	2855	57.24
6	A'	1651	1577	33.72
7	A'	1519	1451	8.20
8	A'	1501	1434	4.27
9	A'	1422	1358	16.43
10	A'	1385	1323	17.19
11	A'	1216	1162	6.76
12	A'	1173	1120	16.58
13	A'	1011	965	2.89
14	A'	849	811	115.27
15	A'	840	802	9.85
16	A'	483	462	10.69
17	A'	371	355	0.12
18	A'	303	289	0.27
19	A"	3606	3444	1.03
20	A"	3138	2997	0.00
21	A"	3127	2986	17.95
22	A"	3056	2919	31.44
23	A"	1497	1429	0.02
24	A"	1493	1426	0.63
25	A"	1429	1365	16.65
26	A"	1392	1330	0.66
27	A"	1273	1216	0.17
28	A"	1052	1004	0.80
29	A"	975	931	0.27
30	A"	946	903	0.32
31	A"	411	393	6.23
32	A"	289	276	18.62
33	A"	233	223	18.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.223	0.000
N2	-0.914	1.047	0.000
H3	1.213	0.825	0.000
C4	0.295	-0.638	1.252
C5	0.295	-0.638	-1.252
H6	-0.936	1.648	-0.815
H7	-0.936	1.648	0.815
H8	-0.597	-1.266	1.267
H9	-0.597	-1.266	-1.267
H10	1.178	-1.277	1.284
H11	1.178	-1.277	-1.284
H12	0.292	-0.019	2.151
H13	0.292	-0.019	-2.151

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4631	1.0986	1.5197	1.5197	2.0518	2.0518	2.1486	2.1486	2.1625	2.1625	2.1648	2.1648
N2	1.4631		2.1388	2.4227	2.4227	1.0128	1.0128	2.6563	2.6563	3.3799	3.3799	2.6867	2.6867
H3	1.0986	2.1388		2.1340	2.1340	2.4413	2.4413	3.0423	3.0423	2.4634	2.4634	2.4881	2.4881
C4	1.5197	2.4227	2.1340		2.5047	3.3188	2.6328	1.0905	2.7452	1.0901	2.7605	1.0914	3.4594
C5	1.5197	2.4227	2.1340	2.5047		2.6328	3.3188	2.7452	1.0905	2.7605	1.0901	3.4594	1.0914
H6	2.0518	1.0128	2.4413	3.3188	2.6328		1.6302	3.5972	2.9680	4.1745	3.6387	3.6174	2.4640
H7	2.0518	1.0128	2.4413	2.6328	3.3188	1.6302		2.9680	3.5972	3.6387	4.1745	2.4640	3.6174
H8	2.1486	2.6563	3.0423	1.0905	2.7452	3.5972	2.9680		2.5339	1.7748	3.1076	1.7679	3.7454
H9	2.1486	2.6563	3.0423	2.7452	1.0905	2.9680	3.5972	2.5339		3.1076	1.7748	3.7454	1.7679
H10	2.1625	3.3799	2.4634	1.0901	2.7605	4.1745	3.6387	1.7748	3.1076		2.5681	1.7658	3.7640
H11	2.1625	3.3799	2.4634	2.7605	1.0901	3.6387	4.1745	3.1076	1.7748	2.5681		3.7640	1.7658
H12	2.1648	2.6867	2.4881	1.0914	3.4594	3.6174	2.4640	1.7679	3.7454	1.7658	3.7640		4.3025
H13	2.1648	2.6867	2.4881	3.4594	1.0914	2.4640	3.6174	3.7454	1.7679	3.7640	1.7658	4.3025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.617	C1	N2	H7	110.617
C1	C4	H8	109.706	C1	C4	H10	110.836
C1	C4	H12	110.947	C1	C5	H9	109.706
C1	C5	H11	110.836	C1	C5	H13	110.947
N2	C1	H3	112.435	N2	C1	C4	108.611
N2	C1	C5	108.611	H3	C1	C4	108.109
H3	C1	C5	108.109	C4	C1	C5	110.989
H6	N2	H7	107.178	H8	C4	H10	108.950
H8	C4	H12	108.244	H9	C5	H11	108.950
H9	C5	H13	108.244	H10	C4	H12	108.087
H11	C5	H13	108.087

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.035
2	N	-0.421
3	H	0.125
4	C	-0.348
5	C	-0.348
6	H	0.171
7	H	0.171
8	H	0.126
9	H	0.126
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108

	x	y	z	Total
	0.944	0.838	0.000	1.262
CHELPG
AIM
ESP

	x	y	z
x	6.457	-0.457	0.000
y	-0.457	6.844	0.000
z	0.000	0.000	7.276

<r²>	92.762
(<r²>)^1/2	9.631

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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