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	hartrees
Energy at 0K	-173.358317
Energy at 298.15K	-173.369069
Nuclear repulsion energy	136.286302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3388	0.35
2	A'	3227	2938	87.69
3	A'	3208	2921	75.24
4	A'	3156	2873	5.20
5	A'	3077	2802	72.22
6	A'	1792	1632	38.94
7	A'	1624	1479	4.92
8	A'	1613	1468	4.96
9	A'	1543	1404	13.95
10	A'	1499	1365	21.92
11	A'	1301	1184	8.28
12	A'	1260	1147	18.65
13	A'	1064	968	6.79
14	A'	912	830	129.20
15	A'	866	788	1.78
16	A'	508	462	10.72
17	A'	389	354	0.14
18	A'	286	260	0.25
19	A"	3799	3459	1.32
20	A"	3218	2929	0.76
21	A"	3204	2917	26.50
22	A"	3150	2867	56.21
23	A"	1607	1463	0.11
24	A"	1602	1458	0.17
25	A"	1546	1408	15.41
26	A"	1506	1371	0.23
27	A"	1360	1238	0.71
28	A"	1106	1007	1.27
29	A"	1032	940	0.09
30	A"	1004	914	0.04
31	A"	430	392	5.71
32	A"	302	275	31.86
33	A"	231	210	7.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.213	0.000
N2	-0.895	1.064	0.000
H3	1.204	0.807	0.000
C4	0.288	-0.642	1.259
C5	0.288	-0.642	-1.259
H6	-0.922	1.653	-0.805
H7	-0.922	1.653	0.805
H8	-0.593	-1.272	1.290
H9	-0.593	-1.272	-1.290
H10	1.168	-1.274	1.296
H11	1.168	-1.274	-1.296
H12	0.289	-0.023	2.150
H13	0.289	-0.023	-2.150

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4576	1.0911	1.5224	1.5224	2.0460	2.0460	2.1555	2.1555	2.1599	2.1599	2.1632	2.1632
N2	1.4576		2.1149	2.4286	2.4286	0.9981	0.9981	2.6855	2.6855	3.3769	3.3769	2.6847	2.6847
H3	1.0911	2.1149		2.1268	2.1268	2.4258	2.4258	3.0354	3.0354	2.4515	2.4515	2.4795	2.4795
C4	1.5224	2.4286	2.1268		2.5188	3.3160	2.6341	1.0837	2.7699	1.0839	2.7751	1.0851	3.4655
C5	1.5224	2.4286	2.1268	2.5188		2.6341	3.3160	2.7699	1.0837	2.7751	1.0839	3.4655	1.0851
H6	2.0460	0.9981	2.4258	3.3160	2.6341		1.6107	3.6130	2.9830	4.1655	3.6301	3.6070	2.4665
H7	2.0460	0.9981	2.4258	2.6341	3.3160	1.6107		2.9830	3.6130	3.6301	4.1655	2.4665	3.6070
H8	2.1555	2.6855	3.0354	1.0837	2.7699	3.6130	2.9830		2.5798	1.7611	3.1282	1.7549	3.7649
H9	2.1555	2.6855	3.0354	2.7699	1.0837	2.9830	3.6130	2.5798		3.1282	1.7611	3.7649	1.7549
H10	2.1599	3.3769	2.4515	1.0839	2.7751	4.1655	3.6301	1.7611	3.1282		2.5911	1.7520	3.7700
H11	2.1599	3.3769	2.4515	2.7751	1.0839	3.6301	4.1655	3.1282	1.7611	2.5911		3.7700	1.7520
H12	2.1632	2.6847	2.4795	1.0851	3.4655	3.6070	2.4665	1.7549	3.7649	1.7520	3.7700		4.3006
H13	2.1632	2.6847	2.4795	3.4655	1.0851	2.4665	3.6070	3.7649	1.7549	3.7700	1.7520	4.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.481	C1	N2	H7	111.481
C1	C4	H8	110.474	C1	C4	H10	110.814
C1	C4	H12	111.001	C1	C5	H9	110.474
C1	C5	H11	110.814	C1	C5	H13	111.001
N2	C1	H3	111.343	N2	C1	C4	109.147
N2	C1	C5	109.147	H3	C1	C4	107.789
H3	C1	C5	107.789	C4	C1	C5	111.632
H6	N2	H7	107.585	H8	C4	H10	108.673
H8	C4	H12	108.021	H9	C5	H11	108.673
H9	C5	H13	108.021	H10	C4	H12	107.754
H11	C5	H13	107.754

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

using model chemistry: HF/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	0.543
2	N	-0.657
3	H	0.288
4	C	-1.026
5	C	-1.026
6	H	0.085
7	H	0.085
8	H	0.289
9	H	0.289
10	H	0.288
11	H	0.288
12	H	0.277
13	H	0.277

	x	y	z	Total
	1.033	0.785	0.000	1.297
CHELPG
AIM
ESP

	x	y	z
x	6.578	-0.355	0.000
y	-0.355	6.832	0.000
z	0.000	0.000	7.164

<r²>	92.940
(<r²>)^1/2	9.641

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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