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	hartrees
Energy at 0K	-174.566119
Energy at 298.15K	-174.576546
Nuclear repulsion energy	135.556432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3374	1.20
2	A'	3097	2996	55.78
3	A'	3081	2981	49.17
4	A'	3025	2927	5.13
5	A'	2926	2831	67.71
6	A'	1655	1601	31.88
7	A'	1508	1459	7.15
8	A'	1495	1447	5.71
9	A'	1417	1371	11.14
10	A'	1371	1326	23.31
11	A'	1200	1161	7.57
12	A'	1156	1118	12.56
13	A'	985	953	5.72
14	A'	827	800	101.13
15	A'	813	787	18.13
16	A'	476	460	11.17
17	A'	363	351	0.14
18	A'	257	248	0.24
19	A"	3565	3449	0.27
20	A"	3091	2991	0.00
21	A"	3079	2979	19.55
22	A"	3020	2922	43.16
23	A"	1489	1441	0.32
24	A"	1486	1437	0.54
25	A"	1410	1365	16.23
26	A"	1393	1348	0.02
27	A"	1264	1223	0.40
28	A"	1031	998	1.44
29	A"	963	931	0.08
30	A"	933	902	0.17
31	A"	405	391	5.79
32	A"	274	265	27.95
33	A"	208	201	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.213	0.000
N2	-0.908	1.064	0.000
H3	1.214	0.812	0.000
C4	0.292	-0.643	1.262
C5	0.292	-0.643	-1.262
H6	-0.927	1.665	-0.815
H7	-0.927	1.665	0.815
H8	-0.596	-1.276	1.291
H9	-0.596	-1.276	-1.291
H10	1.176	-1.280	1.300
H11	1.176	-1.280	-1.300
H12	0.291	-0.021	2.160
H13	0.291	-0.021	-2.160

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4706	1.1002	1.5254	1.5254	2.0634	2.0634	2.1618	2.1618	2.1683	2.1683	2.1727	2.1727
N2	1.4706		2.1372	2.4385	2.4385	1.0130	1.0130	2.6908	2.6908	3.3952	3.3952	2.6983	2.6983
H3	1.1002	2.1372		2.1362	2.1362	2.4449	2.4449	3.0508	3.0508	2.4633	2.4633	2.4926	2.4926
C4	1.5254	2.4385	2.1362		2.5249	3.3360	2.6483	1.0911	2.7762	1.0907	2.7845	1.0920	3.4785
C5	1.5254	2.4385	2.1362	2.5249		2.6483	3.3360	2.7762	1.0911	2.7845	1.0907	3.4785	1.0920
H6	2.0634	1.0130	2.4449	3.3360	2.6483		1.6300	3.6328	2.9983	4.1917	3.6514	3.6303	2.4773
H7	2.0634	1.0130	2.4449	2.6483	3.3360	1.6300		2.9983	3.6328	3.6514	4.1917	2.4773	3.6303
H8	2.1618	2.6908	3.0508	1.0911	2.7762	3.6328	2.9983		2.5812	1.7727	3.1389	1.7662	3.7776
H9	2.1618	2.6908	3.0508	2.7762	1.0911	2.9983	3.6328	2.5812		3.1389	1.7727	3.7776	1.7662
H10	2.1683	3.3952	2.4633	1.0907	2.7845	4.1917	3.6514	1.7727	3.1389		2.5997	1.7630	3.7867
H11	2.1683	3.3952	2.4633	2.7845	1.0907	3.6514	4.1917	3.1389	1.7727	2.5997		3.7867	1.7630
H12	2.1727	2.6983	2.4926	1.0920	3.4785	3.6303	2.4773	1.7662	3.7776	1.7630	3.7867		4.3201
H13	2.1727	2.6983	2.4926	3.4785	1.0920	2.4773	3.6303	3.7776	1.7662	3.7867	1.7630	4.3201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.026	C1	N2	H7	111.026
C1	C4	H8	110.321	C1	C4	H10	110.861
C1	C4	H12	111.136	C1	C5	H9	110.321
C1	C5	H11	110.861	C1	C5	H13	111.136
N2	C1	H3	111.662	N2	C1	C4	108.949
N2	C1	C5	108.949	H3	C1	C4	107.798
H3	C1	C5	107.798	C4	C1	C5	111.704
H6	N2	H7	107.136	H8	C4	H10	108.678
H8	C4	H12	108.003	H9	C5	H11	108.678
H9	C5	H13	108.003	H10	C4	H12	107.739
H11	C5	H13	107.739

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

using model chemistry: B3LYP/aug-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	0.799
2	N	-0.535
3	H	0.153
4	C	-0.811
5	C	-0.811
6	H	0.034
7	H	0.034
8	H	0.206
9	H	0.206
10	H	0.194
11	H	0.194
12	H	0.169
13	H	0.169

	x	y	z	Total
	1.008	0.754	0.000	1.258
CHELPG
AIM
ESP

	x	y	z
x	7.319	-0.398	0.000
y	-0.398	7.579	0.000
z	0.000	0.000	7.888

<r²>	93.825
(<r²>)^1/2	9.686

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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