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	hartrees
Energy at 0K	-174.568886
Energy at 298.15K	-174.579322
HF Energy	-174.568886
Nuclear repulsion energy	135.593704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3360	0.79
2	A'	3101	2985	57.39
3	A'	3085	2970	49.99
4	A'	3027	2914	5.01
5	A'	2923	2814	72.44
6	A'	1657	1595	31.38
7	A'	1509	1453	7.20
8	A'	1496	1440	5.27
9	A'	1419	1366	11.60
10	A'	1375	1324	20.54
11	A'	1201	1156	6.45
12	A'	1159	1115	15.14
13	A'	990	953	4.70
14	A'	837	806	119.48
15	A'	816	786	9.05
16	A'	477	459	11.06
17	A'	363	350	0.14
18	A'	259	250	0.22
19	A"	3568	3434	0.01
20	A"	3095	2980	0.00
21	A"	3083	2967	20.05
22	A"	3023	2910	43.97
23	A"	1490	1435	0.29
24	A"	1487	1431	0.51
25	A"	1413	1360	16.52
26	A"	1395	1342	0.06
27	A"	1267	1219	0.37
28	A"	1033	995	1.32
29	A"	964	928	0.08
30	A"	934	899	0.17
31	A"	406	391	6.16
32	A"	280	269	29.82
33	A"	213	205	5.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.215	0.000
N2	-0.906	1.066	0.000
H3	1.218	0.808	0.000
C4	0.291	-0.644	1.262
C5	0.291	-0.644	-1.262
H6	-0.928	1.667	-0.815
H7	-0.928	1.667	0.815
H8	-0.601	-1.272	1.291
H9	-0.601	-1.272	-1.291
H10	1.172	-1.287	1.297
H11	1.172	-1.287	-1.297
H12	0.297	-0.023	2.161
H13	0.297	-0.023	-2.161

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4686	1.1006	1.5268	1.5268	2.0638	2.0638	2.1615	2.1615	2.1710	2.1710	2.1737	2.1737
N2	1.4686		2.1391	2.4394	2.4394	1.0130	1.0130	2.6878	2.6878	3.3963	3.3963	2.7019	2.7019
H3	1.1006	2.1391		2.1360	2.1360	2.4507	2.4507	3.0499	3.0499	2.4644	2.4644	2.4917	2.4917
C4	1.5268	2.4394	2.1360		2.5243	3.3382	2.6509	1.0910	2.7763	1.0909	2.7818	1.0923	3.4787
C5	1.5268	2.4394	2.1360	2.5243		2.6509	3.3382	2.7763	1.0910	2.7818	1.0909	3.4787	1.0923
H6	2.0638	1.0130	2.4507	3.3382	2.6509		1.6307	3.6302	2.9946	4.1947	3.6559	3.6348	2.4830
H7	2.0638	1.0130	2.4507	2.6509	3.3382	1.6307		2.9946	3.6302	3.6559	4.1947	2.4830	3.6348
H8	2.1615	2.6878	3.0499	1.0910	2.7763	3.6302	2.9946		2.5819	1.7734	3.1373	1.7666	3.7786
H9	2.1615	2.6878	3.0499	2.7763	1.0910	2.9946	3.6302	2.5819		3.1373	1.7734	3.7786	1.7666
H10	2.1710	3.3963	2.4644	1.0909	2.7818	4.1947	3.6559	1.7734	3.1373		2.5941	1.7632	3.7840
H11	2.1710	3.3963	2.4644	2.7818	1.0909	3.6559	4.1947	3.1373	1.7734	2.5941		3.7840	1.7632
H12	2.1737	2.7019	2.4917	1.0923	3.4787	3.6348	2.4830	1.7666	3.7786	1.7632	3.7840		4.3212
H13	2.1737	2.7019	2.4917	3.4787	1.0923	2.4830	3.6348	3.7786	1.7666	3.7840	1.7632	4.3212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.198	C1	N2	H7	111.198
C1	C4	H8	110.203	C1	C4	H10	110.965
C1	C4	H12	111.096	C1	C5	H9	110.203
C1	C5	H11	110.965	C1	C5	H13	111.096
N2	C1	H3	111.939	N2	C1	C4	109.038
N2	C1	C5	109.038	H3	C1	C4	107.665
H3	C1	C5	107.665	C4	C1	C5	111.511
H6	N2	H7	107.192	H8	C4	H10	108.732
H8	C4	H12	108.016	H9	C5	H11	108.732
H9	C5	H13	108.016	H10	C4	H12	107.727
H11	C5	H13	107.727

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

using model chemistry: B3LYP/Def2TZVPP

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	0.140
2	N	-0.359
3	H	0.048
4	C	-0.252
5	C	-0.252
6	H	0.117
7	H	0.117
8	H	0.083
9	H	0.083
10	H	0.070
11	H	0.070
12	H	0.068
13	H	0.068

	x	y	z	Total
	0.940	0.813	0.000	1.243
CHELPG
AIM
ESP

	x	y	z
x	6.771	-0.460	0.000
y	-0.460	7.148	0.000
z	0.000	0.000	7.555

<r²>	93.658
(<r²>)^1/2	9.678

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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