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	hartrees
Energy at 0K	-174.398070
Energy at 298.15K	-174.408463
Nuclear repulsion energy	136.018628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3365	1.01
2	A'	3147	3014	48.91
3	A'	3130	2997	41.31
4	A'	3052	2923	5.13
5	A'	2948	2823	73.65
6	A'	1651	1581	29.88
7	A'	1502	1439	3.85
8	A'	1487	1424	4.36
9	A'	1404	1345	14.98
10	A'	1371	1313	17.25
11	A'	1203	1152	5.71
12	A'	1160	1111	19.02
13	A'	1005	962	4.19
14	A'	861	825	108.50
15	A'	830	795	10.18
16	A'	459	440	9.93
17	A'	349	334	0.08
18	A'	257	246	0.26
19	A"	3598	3446	0.03
20	A"	3143	3010	0.01
21	A"	3128	2995	18.99
22	A"	3049	2920	38.21
23	A"	1483	1420	0.00
24	A"	1476	1414	0.23
25	A"	1412	1352	15.63
26	A"	1374	1315	0.10
27	A"	1265	1211	0.00
28	A"	1044	1000	0.97
29	A"	958	917	0.59
30	A"	919	880	0.33
31	A"	396	379	6.79
32	A"	281	269	29.18
33	A"	209	200	5.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.220	0.000
N2	-0.912	1.048	0.000
H3	1.218	0.820	0.000
C4	0.292	-0.638	1.256
C5	0.292	-0.638	-1.256
H6	-0.906	1.658	-0.810
H7	-0.906	1.658	0.810
H8	-0.604	-1.263	1.282
H9	-0.604	-1.263	-1.282
H10	1.172	-1.284	1.289
H11	1.172	-1.284	-1.289
H12	0.297	-0.019	2.157
H13	0.297	-0.019	-2.157

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4611	1.1036	1.5209	1.5209	2.0395	2.0395	2.1552	2.1552	2.1674	2.1674	2.1703	2.1703
N2	1.4611		2.1420	2.4228	2.4228	1.0140	1.0140	2.6610	2.6610	3.3828	3.3828	2.6933	2.6933
H3	1.1036	2.1420		2.1356	2.1356	2.4228	2.4228	3.0501	3.0501	2.4677	2.4677	2.4909	2.4909
C4	1.5209	2.4228	2.1356		2.5112	3.3130	2.6282	1.0927	2.7624	1.0922	2.7687	1.0938	3.4684
C5	1.5209	2.4228	2.1356	2.5112		2.6282	3.3130	2.7624	1.0927	2.7687	1.0922	3.4684	1.0938
H6	2.0395	1.0140	2.4228	3.3130	2.6282		1.6200	3.6057	2.9747	4.1690	3.6338	3.6145	2.4649
H7	2.0395	1.0140	2.4228	2.6282	3.3130	1.6200		2.9747	3.6057	3.6338	4.1690	2.4649	3.6145
H8	2.1552	2.6610	3.0501	1.0927	2.7624	3.6057	2.9747		2.5632	1.7765	3.1246	1.7685	3.7664
H9	2.1552	2.6610	3.0501	2.7624	1.0927	2.9747	3.6057	2.5632		3.1246	1.7765	3.7664	1.7685
H10	2.1674	3.3828	2.4677	1.0922	2.7687	4.1690	3.6338	1.7765	3.1246		2.5776	1.7662	3.7736
H11	2.1674	3.3828	2.4677	2.7687	1.0922	3.6338	4.1690	3.1246	1.7765	2.5776		3.7736	1.7662
H12	2.1703	2.6933	2.4909	1.0938	3.4684	3.6145	2.4649	1.7685	3.7664	1.7662	3.7736		4.3142
H13	2.1703	2.6933	2.4909	3.4684	1.0938	2.4649	3.6145	3.7664	1.7685	3.7736	1.7662	4.3142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.657	C1	N2	H7	109.657
C1	C4	H8	110.021	C1	C4	H10	111.018
C1	C4	H12	111.154	C1	C5	H9	110.021
C1	C5	H11	111.018	C1	C5	H13	111.154
N2	C1	H3	112.518	N2	C1	C4	108.661
N2	C1	C5	108.661	H3	C1	C4	107.868
H3	C1	C5	107.868	C4	C1	C5	111.294
H6	N2	H7	106.039	H8	C4	H10	108.793
H8	C4	H12	107.962	H9	C5	H11	108.793
H9	C5	H13	107.962	H10	C4	H12	107.794
H11	C5	H13	107.794

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

using model chemistry: B1B95/6-31G(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	0.040
2	N	-0.542
3	H	0.069
4	C	-0.384
5	C	-0.384
6	H	0.232
7	H	0.232
8	H	0.133
9	H	0.133
10	H	0.120
11	H	0.120
12	H	0.115
13	H	0.115

	x	y	z	Total
	0.862	0.826	0.000	1.194
CHELPG
AIM
ESP

	x	y	z
x	5.806	-0.483	0.000
y	-0.483	6.224	0.000
z	0.000	0.000	6.628

<r²>	92.382
(<r²>)^1/2	9.612

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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