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	hartrees
Energy at 0K	-174.446718
Energy at 298.15K	-174.457120
HF Energy	-174.446718
Nuclear repulsion energy	135.159869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3369	3.24
2	A'	3060	3016	66.08
3	A'	3043	2999	57.83
4	A'	2978	2935	6.20
5	A'	2858	2817	90.31
6	A'	1636	1612	33.83
7	A'	1484	1463	7.43
8	A'	1470	1449	3.95
9	A'	1392	1371	12.31
10	A'	1345	1326	23.09
11	A'	1178	1161	6.83
12	A'	1132	1115	14.05
13	A'	972	958	6.21
14	A'	827	815	115.45
15	A'	797	786	16.84
16	A'	470	463	11.87
17	A'	362	357	0.15
18	A'	262	258	0.16
19	A"	3505	3455	0.70
20	A"	3054	3010	0.00
21	A"	3040	2996	23.60
22	A"	2973	2930	52.34
23	A"	1463	1442	0.21
24	A"	1461	1440	0.39
25	A"	1383	1363	17.19
26	A"	1364	1345	0.00
27	A"	1248	1230	0.05
28	A"	1016	1001	2.02
29	A"	946	933	0.07
30	A"	918	905	0.09
31	A"	403	397	7.38
32	A"	281	277	34.04
33	A"	212	209	6.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.217	0.000
N2	-0.915	1.063	0.000
H3	1.224	0.818	0.000
C4	0.293	-0.644	1.264
C5	0.293	-0.644	-1.264
H6	-0.916	1.671	-0.817
H7	-0.916	1.671	0.817
H8	-0.604	-1.275	1.290
H9	-0.604	-1.275	-1.290
H10	1.179	-1.288	1.296
H11	1.179	-1.288	-1.296
H12	0.298	-0.021	2.168
H13	0.298	-0.021	-2.168

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4749	1.1081	1.5296	1.5296	2.0598	2.0598	2.1666	2.1666	2.1749	2.1749	2.1806	2.1806
N2	1.4749		2.1529	2.4439	2.4439	1.0179	1.0179	2.6887	2.6887	3.4051	3.4051	2.7102	2.7102
H3	1.1081	2.1529		2.1453	2.1453	2.4444	2.4444	3.0633	3.0633	2.4732	2.4732	2.5018	2.5018
C4	1.5296	2.4439	2.1453		2.5284	3.3394	2.6498	1.0963	2.7798	1.0961	2.7846	1.0975	3.4879
C5	1.5296	2.4439	2.1453	2.5284		2.6498	3.3394	2.7798	1.0963	2.7846	1.0961	3.4879	1.0975
H6	2.0598	1.0179	2.4444	3.3394	2.6498		1.6336	3.6352	2.9998	4.1964	3.6573	3.6391	2.4821
H7	2.0598	1.0179	2.4444	2.6498	3.3394	1.6336		2.9998	3.6352	3.6573	4.1964	2.4821	3.6391
H8	2.1666	2.6887	3.0633	1.0963	2.7798	3.6352	2.9998		2.5809	1.7828	3.1412	1.7760	3.7872
H9	2.1666	2.6887	3.0633	2.7798	1.0963	2.9998	3.6352	2.5809		3.1412	1.7828	3.7872	1.7760
H10	2.1749	3.4051	2.4732	1.0961	2.7846	4.1964	3.6573	1.7828	3.1412		2.5917	1.7727	3.7918
H11	2.1749	3.4051	2.4732	2.7846	1.0961	3.6573	4.1964	3.1412	1.7828	2.5917		3.7918	1.7727
H12	2.1806	2.7102	2.5018	1.0975	3.4879	3.6391	2.4821	1.7760	3.7872	1.7727	3.7918		4.3352
H13	2.1806	2.7102	2.5018	3.4879	1.0975	2.4821	3.6391	3.7872	1.7760	3.7918	1.7727	4.3352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.092	C1	N2	H7	110.092
C1	C4	H8	110.099	C1	C4	H10	110.771
C1	C4	H12	111.136	C1	C5	H9	110.099
C1	C5	H11	110.771	C1	C5	H13	111.136
N2	C1	H3	112.139	N2	C1	C4	108.849
N2	C1	C5	108.849	H3	C1	C4	107.776
H3	C1	C5	107.776	C4	C1	C5	111.476
H6	N2	H7	106.726	H8	C4	H10	108.818
H8	C4	H12	108.103	H9	C5	H11	108.818
H9	C5	H13	108.103	H10	C4	H12	107.825
H11	C5	H13	107.825

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

using model chemistry: B97D3/TZVP

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	-0.000
2	N	-0.428
3	H	0.092
4	C	-0.336
5	C	-0.336
6	H	0.189
7	H	0.189
8	H	0.112
9	H	0.112
10	H	0.102
11	H	0.102
12	H	0.101
13	H	0.101

	x	y	z	Total
	0.988	0.862	0.000	1.311
CHELPG
AIM
ESP

	x	y	z
x	6.810	-0.454	0.000
y	-0.454	7.103	0.000
z	0.000	0.000	7.523

<r²>	93.981
(<r²>)^1/2	9.694

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

using model chemistry: B97D3/TZVP

States and conformations

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