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	hartrees
Energy at 0K	-174.453229
Energy at 298.15K	-174.463592
HF Energy	-174.453229
Nuclear repulsion energy	135.239854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3367	3.99
2	A'	3055	3008	62.85
3	A'	3039	2992	55.17
4	A'	2975	2930	7.01
5	A'	2862	2818	79.71
6	A'	1627	1602	28.26
7	A'	1479	1456	6.81
8	A'	1465	1443	4.96
9	A'	1386	1365	10.18
10	A'	1337	1316	23.62
11	A'	1175	1157	6.77
12	A'	1128	1111	11.53
13	A'	969	954	6.43
14	A'	821	809	92.94
15	A'	795	783	19.72
16	A'	468	461	11.00
17	A'	360	355	0.16
18	A'	255	251	0.25
19	A"	3503	3450	0.06
20	A"	3049	3002	0.10
21	A"	3036	2990	22.19
22	A"	2971	2925	51.44
23	A"	1459	1437	0.16
24	A"	1456	1433	0.48
25	A"	1378	1357	15.22
26	A"	1361	1340	0.01
27	A"	1245	1226	0.19
28	A"	1013	998	1.74
29	A"	944	929	0.05
30	A"	914	900	0.12
31	A"	400	394	5.65
32	A"	273	269	27.36
33	A"	204	201	6.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.215	0.000
N2	-0.914	1.064	0.000
H3	1.221	0.817	0.000
C4	0.292	-0.644	1.264
C5	0.292	-0.644	-1.264
H6	-0.917	1.672	-0.815
H7	-0.917	1.672	0.815
H8	-0.601	-1.278	1.289
H9	-0.601	-1.278	-1.289
H10	1.180	-1.285	1.296
H11	1.180	-1.285	-1.296
H12	0.294	-0.021	2.166
H13	0.294	-0.021	-2.166

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4747	1.1060	1.5284	1.5284	2.0611	2.0611	2.1655	2.1655	2.1722	2.1722	2.1786	2.1786
N2	1.4747		2.1486	2.4434	2.4434	1.0168	1.0168	2.6915	2.6915	3.4030	3.4030	2.7068	2.7068
H3	1.1060	2.1486		2.1432	2.1432	2.4425	2.4425	3.0605	3.0605	2.4696	2.4696	2.5002	2.5002
C4	1.5284	2.4434	2.1432		2.5274	3.3390	2.6511	1.0953	2.7778	1.0949	2.7839	1.0963	3.4855
C5	1.5284	2.4434	2.1432	2.5274		2.6511	3.3390	2.7778	1.0953	2.7839	1.0949	3.4855	1.0963
H6	2.0611	1.0168	2.4425	3.3390	2.6511		1.6305	3.6370	3.0040	4.1948	3.6565	3.6358	2.4812
H7	2.0611	1.0168	2.4425	2.6511	3.3390	1.6305		3.0040	3.6370	3.6565	4.1948	2.4812	3.6358
H8	2.1655	2.6915	3.0605	1.0953	2.7778	3.6370	3.0040		2.5784	1.7806	3.1391	1.7743	3.7836
H9	2.1655	2.6915	3.0605	2.7778	1.0953	3.0040	3.6370	2.5784		3.1391	1.7806	3.7836	1.7743
H10	2.1722	3.4030	2.4696	1.0949	2.7839	4.1948	3.6565	1.7806	3.1391		2.5922	1.7714	3.7902
H11	2.1722	3.4030	2.4696	2.7839	1.0949	3.6565	4.1948	3.1391	1.7806	2.5922		3.7902	1.7714
H12	2.1786	2.7068	2.5002	1.0963	3.4855	3.6358	2.4812	1.7743	3.7836	1.7714	3.7902		4.3314
H13	2.1786	2.7068	2.5002	3.4855	1.0963	2.4812	3.6358	3.7836	1.7743	3.7902	1.7714	4.3314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.282	C1	N2	H7	110.282
C1	C4	H8	110.154	C1	C4	H10	110.712
C1	C4	H12	111.131	C1	C5	H9	110.154
C1	C5	H11	110.712	C1	C5	H13	111.131
N2	C1	H3	111.937	N2	C1	C4	108.889
N2	C1	C5	108.889	H3	C1	C4	107.806
H3	C1	C5	107.806	C4	C1	C5	111.538
H6	N2	H7	106.608	H8	C4	H10	108.772
H8	C4	H12	108.104	H9	C5	H11	108.772
H9	C5	H13	108.104	H10	C4	H12	107.878
H11	C5	H13	107.878

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

using model chemistry: B97D3/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	0.808
2	N	-0.483
3	H	0.077
4	C	-0.617
5	C	-0.617
6	H	0.013
7	H	0.013
8	H	0.155
9	H	0.155
10	H	0.139
11	H	0.139
12	H	0.110
13	H	0.110

	x	y	z	Total
	0.994	0.755	0.000	1.249
CHELPG
AIM
ESP

	x	y	z
x	7.604	-0.408	0.000
y	-0.408	7.859	0.000
z	0.000	0.000	8.157

<r²>	94.051
(<r²>)^1/2	9.698

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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