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	hartrees
Energy at 0K	-172.338828
Energy at 298.15K	-172.348919
Nuclear repulsion energy	132.583492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3114	3.12
2	A'	3478	3104	3.36
3	A'	3458	3086	19.82
4	A'	3312	2955	0.52
5	A'	3276	2924	20.25
6	A'	1853	1653	4.20
7	A'	1691	1509	3.65
8	A'	1683	1502	2.59
9	A'	1578	1408	1.91
10	A'	1481	1322	24.25
11	A'	1306	1165	7.64
12	A'	1236	1103	18.52
13	A'	1108	989	20.79
14	A'	964	860	30.38
15	A'	862	769	0.28
16	A'	466	416	9.38
17	A'	363	324	0.57
18	A'	223	199	0.47
19	A"	3643	3251	20.21
20	A"	3488	3113	0.20
21	A"	3477	3103	1.59
22	A"	3311	2955	3.22
23	A"	1681	1500	0.38
24	A"	1677	1497	0.53
25	A"	1572	1403	4.55
26	A"	1526	1362	4.54
27	A"	1384	1235	1.03
28	A"	1139	1016	3.36
29	A"	1048	935	0.36
30	A"	1014	904	0.57
31	A"	388	346	4.96
32	A"	284	253	46.06
33	A"	191	170	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	0.218	0.000
N2	-0.963	1.080	0.000
H3	1.226	0.838	0.000
C4	0.300	-0.661	1.289
C5	0.300	-0.661	-1.289
H6	-0.834	1.739	-0.824
H7	-0.834	1.739	0.824
H8	-0.602	-1.290	1.316
H9	-0.602	-1.290	-1.316
H10	1.188	-1.310	1.310
H11	1.188	-1.310	-1.310
H12	0.310	-0.026	2.188
H13	0.310	-0.026	-2.188

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5288	1.1148	1.5599	1.5599	2.0680	2.0680	2.1957	2.1957	2.2007	2.2007	2.2021	2.2021
N2	1.5288		2.2032	2.5069	2.5069	1.0633	1.0633	2.7346	2.7346	3.4724	3.4724	2.7631	2.7631
H3	1.1148	2.2032		2.1830	2.1830	2.3953	2.3953	3.0991	3.0991	2.5167	2.5167	2.5249	2.5249
C4	1.5599	2.5069	2.1830		2.5772	3.3922	2.6941	1.1000	2.8274	1.1007	2.8223	1.1011	3.5345
C5	1.5599	2.5069	2.1830	2.5772		2.6941	3.3922	2.8274	1.1000	2.8223	1.1007	3.5345	1.1011
H6	2.0680	1.0633	2.3953	3.3922	2.6941		1.6488	3.7161	3.0771	4.2359	3.6908	3.6745	2.5071
H7	2.0680	1.0633	2.3953	2.6941	3.3922	1.6488		3.0771	3.7161	3.6908	4.2359	2.5071	3.6745
H8	2.1957	2.7346	3.0991	1.1000	2.8274	3.7161	3.0771		2.6325	1.7901	3.1785	1.7862	3.8357
H9	2.1957	2.7346	3.0991	2.8274	1.1000	3.0771	3.7161	2.6325		3.1785	1.7901	3.8357	1.7862
H10	2.2007	3.4724	2.5167	1.1007	2.8223	4.2359	3.6908	1.7901	3.1785		2.6206	1.7862	3.8289
H11	2.2007	3.4724	2.5167	2.8223	1.1007	3.6908	4.2359	3.1785	1.7901	2.6206		3.8289	1.7862
H12	2.2021	2.7631	2.5249	1.1011	3.5345	3.6745	2.5071	1.7862	3.8357	1.7862	3.8289		4.3769
H13	2.2021	2.7631	2.5249	3.5345	1.1011	2.5071	3.6745	3.8357	1.7862	3.8289	1.7862	4.3769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	104.401	C1	N2	H7	104.401
C1	C4	H8	110.073	C1	C4	H10	110.423
C1	C4	H12	110.512	C1	C5	H9	110.073
C1	C5	H11	110.423	C1	C5	H13	110.512
N2	C1	H3	111.952	N2	C1	C4	108.509
N2	C1	C5	108.509	H3	C1	C4	108.253
H3	C1	C5	108.253	C4	C1	C5	111.396
H6	N2	H7	101.661	H8	C4	H10	108.862
H8	C4	H12	108.486	H9	C5	H11	108.862
H9	C5	H13	108.486	H10	C4	H12	108.431
H11	C5	H13	108.431

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

using model chemistry: B3LYP/STO-3G

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	0.020
2	N	-0.365
3	H	0.054
4	C	-0.219
5	C	-0.219
6	H	0.142
7	H	0.142
8	H	0.081
9	H	0.081
10	H	0.072
11	H	0.072
12	H	0.070
13	H	0.070

	x	y	z	Total
	1.372	0.792	0.000	1.584
CHELPG
AIM
ESP

	x	y	z
x	2.786	-0.388	0.000
y	-0.388	3.281	0.000
z	0.000	0.000	3.429

<r²>	95.402
(<r²>)^1/2	9.767

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

using model chemistry: B3LYP/STO-3G

States and conformations

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