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	hartrees
Energy at 0K	-174.396828
Energy at 298.15K	-174.407307
HF Energy	-174.147833
Nuclear repulsion energy	135.835121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3366	1.00
2	A'	3126	3004	51.29
3	A'	3111	2990	45.25
4	A'	3045	2926	5.56
5	A'	2960	2844	62.95
6	A'	1661	1596	31.88
7	A'	1521	1462	7.08
8	A'	1509	1450	5.43
9	A'	1425	1370	12.05
10	A'	1381	1327	22.64
11	A'	1212	1165	7.21
12	A'	1165	1120	12.02
13	A'	999	960	5.25
14	A'	841	808	102.69
15	A'	824	792	13.69
16	A'	476	458	10.69
17	A'	363	349	0.13
18	A'	266	255	0.27
19	A"	3586	3446	0.52
20	A"	3121	2999	0.02
21	A"	3109	2987	19.47
22	A"	3041	2923	39.96
23	A"	1502	1444	0.34
24	A"	1499	1440	0.55
25	A"	1423	1367	15.64
26	A"	1400	1345	0.14
27	A"	1272	1223	0.27
28	A"	1042	1002	1.32
29	A"	971	933	0.17
30	A"	938	902	0.16
31	A"	405	390	6.45
32	A"	281	270	27.14
33	A"	214	206	7.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.217	0.000
N2	-0.909	1.058	0.000
H3	1.214	0.815	0.000
C4	0.293	-0.642	1.258
C5	0.293	-0.642	-1.258
H6	-0.934	1.659	-0.815
H7	-0.934	1.659	0.815
H8	-0.596	-1.272	1.280
H9	-0.596	-1.272	-1.280
H10	1.177	-1.278	1.293
H11	1.177	-1.278	-1.293
H12	0.291	-0.021	2.155
H13	0.291	-0.021	-2.155

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4673	1.0984	1.5231	1.5231	2.0612	2.0612	2.1554	2.1554	2.1650	2.1650	2.1684	2.1684
N2	1.4673		2.1371	2.4327	2.4327	1.0125	1.0125	2.6775	2.6775	3.3883	3.3883	2.6929	2.6929
H3	1.0984	2.1371		2.1341	2.1341	2.4477	2.4477	3.0449	3.0449	2.4606	2.4606	2.4894	2.4894
C4	1.5231	2.4327	2.1341		2.5157	3.3309	2.6446	1.0898	2.7615	1.0896	2.7733	1.0910	3.4690
C5	1.5231	2.4327	2.1341	2.5157		2.6446	3.3309	2.7615	1.0898	2.7733	1.0896	3.4690	1.0910
H6	2.0612	1.0125	2.4477	3.3309	2.6446		1.6303	3.6185	2.9868	4.1860	3.6480	3.6259	2.4738
H7	2.0612	1.0125	2.4477	2.6446	3.3309	1.6303		2.9868	3.6185	3.6480	4.1860	2.4738	3.6259
H8	2.1554	2.6775	3.0449	1.0898	2.7615	3.6185	2.9868		2.5593	1.7725	3.1238	1.7658	3.7616
H9	2.1554	2.6775	3.0449	2.7615	1.0898	2.9868	3.6185	2.5593		3.1238	1.7725	3.7616	1.7658
H10	2.1650	3.3883	2.4606	1.0896	2.7733	4.1860	3.6480	1.7725	3.1238		2.5853	1.7628	3.7751
H11	2.1650	3.3883	2.4606	2.7733	1.0896	3.6480	4.1860	3.1238	1.7725	2.5853		3.7751	1.7628
H12	2.1684	2.6929	2.4894	1.0910	3.4690	3.6259	2.4738	1.7658	3.7616	1.7628	3.7751		4.3105
H13	2.1684	2.6929	2.4894	3.4690	1.0910	2.4738	3.6259	3.7616	1.7658	3.7751	1.7628	4.3105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.119	C1	N2	H7	111.119
C1	C4	H8	110.051	C1	C4	H10	110.830
C1	C4	H12	111.016	C1	C5	H9	110.051
C1	C5	H11	110.830	C1	C5	H13	111.016
N2	C1	H3	112.003	N2	C1	C4	108.867
N2	C1	C5	108.867	H3	C1	C4	107.889
H3	C1	C5	107.889	C4	C1	C5	111.346
H6	N2	H7	107.240	H8	C4	H10	108.841
H8	C4	H12	108.137	H9	C5	H11	108.841
H9	C5	H13	108.137	H10	C4	H12	107.880
H11	C5	H13	107.880

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

using model chemistry: B2PLYP/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	0.642
2	N	-0.576
3	H	0.220
4	C	-0.915
5	C	-0.915
6	H	0.065
7	H	0.065
8	H	0.248
9	H	0.248
10	H	0.238
11	H	0.238
12	H	0.220
13	H	0.220

	x	y	z	Total
	1.023	0.761	0.000	1.275
CHELPG
AIM
ESP

	x	y	z
x	7.214	-0.393	0.000
y	-0.393	7.470	0.000
z	0.000	0.000	7.777

<r²>	93.439
(<r²>)^1/2	9.666

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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