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	hartrees
Energy at 0K	-174.389812
Energy at 298.15K	-174.400306
HF Energy	-174.144854
Nuclear repulsion energy	135.882620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3356	0.80
2	A'	3129	3002	54.44
3	A'	3113	2987	47.14
4	A'	3047	2923	5.25
5	A'	2958	2838	69.17
6	A'	1663	1596	29.78
7	A'	1522	1460	6.82
8	A'	1509	1447	4.90
9	A'	1426	1368	12.88
10	A'	1385	1329	18.06
11	A'	1213	1164	5.50
12	A'	1167	1120	15.66
13	A'	1004	963	4.68
14	A'	864	829	118.13
15	A'	826	792	5.48
16	A'	477	457	10.12
17	A'	363	348	0.12
18	A'	266	255	0.24
19	A"	3581	3436	0.00
20	A"	3124	2997	0.04
21	A"	3111	2984	20.57
22	A"	3043	2920	40.78
23	A"	1503	1442	0.14
24	A"	1499	1439	0.52
25	A"	1424	1367	15.93
26	A"	1400	1343	0.30
27	A"	1277	1225	0.10
28	A"	1046	1004	1.23
29	A"	971	931	0.14
30	A"	939	900	0.16
31	A"	406	389	6.97
32	A"	286	275	29.95
33	A"	214	206	5.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.219	0.000
N2	-0.912	1.053	0.000
H3	1.215	0.817	0.000
C4	0.293	-0.640	1.257
C5	0.293	-0.640	-1.257
H6	-0.928	1.655	-0.813
H7	-0.928	1.655	0.813
H8	-0.598	-1.266	1.281
H9	-0.598	-1.266	-1.281
H10	1.174	-1.280	1.291
H11	1.174	-1.280	-1.291
H12	0.296	-0.020	2.154
H13	0.296	-0.020	-2.154

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4657	1.0986	1.5228	1.5228	2.0530	2.0530	2.1544	2.1544	2.1657	2.1657	2.1677	2.1677
N2	1.4657		2.1407	2.4291	2.4291	1.0120	1.0120	2.6681	2.6681	3.3857	3.3857	2.6931	2.6931
H3	1.0986	2.1407		2.1337	2.1337	2.4410	2.4410	3.0442	3.0442	2.4624	2.4624	2.4875	2.4875
C4	1.5228	2.4291	2.1337		2.5142	3.3236	2.6379	1.0895	2.7616	1.0894	2.7707	1.0908	3.4675
C5	1.5228	2.4291	2.1337	2.5142		2.6379	3.3236	2.7616	1.0895	2.7707	1.0894	3.4675	1.0908
H6	2.0530	1.0120	2.4410	3.3236	2.6379		1.6261	3.6097	2.9774	4.1788	3.6421	3.6209	2.4707
H7	2.0530	1.0120	2.4410	2.6379	3.3236	1.6261		2.9774	3.6097	3.6421	4.1788	2.4707	3.6209
H8	2.1544	2.6681	3.0442	1.0895	2.7616	3.6097	2.9774		2.5612	1.7723	3.1229	1.7651	3.7619
H9	2.1544	2.6681	3.0442	2.7616	1.0895	2.9774	3.6097	2.5612		3.1229	1.7723	3.7619	1.7651
H10	2.1657	3.3857	2.4624	1.0894	2.7707	4.1788	3.6421	1.7723	3.1229		2.5814	1.7622	3.7721
H11	2.1657	3.3857	2.4624	2.7707	1.0894	3.6421	4.1788	3.1229	1.7723	2.5814		3.7721	1.7622
H12	2.1677	2.6931	2.4875	1.0908	3.4675	3.6209	2.4707	1.7651	3.7619	1.7622	3.7721		4.3090
H13	2.1677	2.6931	2.4875	3.4675	1.0908	2.4707	3.6209	3.7619	1.7651	3.7721	1.7622	4.3090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.573	C1	N2	H7	110.573
C1	C4	H8	110.015	C1	C4	H10	110.914
C1	C4	H12	110.998	C1	C5	H9	110.015
C1	C5	H11	110.914	C1	C5	H13	110.998
N2	C1	H3	112.395	N2	C1	C4	108.727
N2	C1	C5	108.727	H3	C1	C4	107.869
H3	C1	C5	107.869	C4	C1	C5	111.280
H6	N2	H7	106.916	H8	C4	H10	108.858
H8	C4	H12	108.111	H9	C5	H11	108.858
H9	C5	H13	108.111	H10	C4	H12	107.859
H11	C5	H13	107.859

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

using model chemistry: B2PLYP/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	0.031
2	N	-0.341
3	H	0.083
4	C	-0.317
5	C	-0.317
6	H	0.131
7	H	0.131
8	H	0.106
9	H	0.106
10	H	0.097
11	H	0.097
12	H	0.096
13	H	0.096

	x	y	z	Total
	0.932	0.842	0.000	1.256
CHELPG
AIM
ESP

	x	y	z
x	6.504	-0.453	0.000
y	-0.453	6.923	0.000
z	0.000	0.000	7.346

<r²>	93.189
(<r²>)^1/2	9.653

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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