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	hartrees
Energy at 0K	-174.404721
Energy at 298.15K	-174.415005
Nuclear repulsion energy	134.017246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3354	4.52
2	A'	3031	3026	60.60
3	A'	3016	3010	52.30
4	A'	2954	2949	6.85
5	A'	2854	2848	76.17
6	A'	1596	1593	27.19
7	A'	1446	1443	6.76
8	A'	1432	1429	4.22
9	A'	1358	1356	10.86
10	A'	1310	1307	22.71
11	A'	1152	1150	6.49
12	A'	1106	1104	10.38
13	A'	950	949	6.43
14	A'	810	809	88.25
15	A'	783	782	21.09
16	A'	462	461	10.10
17	A'	357	357	0.20
18	A'	245	245	0.24
19	A"	3441	3434	0.25
20	A"	3025	3020	0.05
21	A"	3013	3008	21.83
22	A"	2949	2944	46.38
23	A"	1426	1423	0.09
24	A"	1423	1420	0.43
25	A"	1353	1350	15.69
26	A"	1331	1329	0.01
27	A"	1221	1218	0.12
28	A"	999	997	1.59
29	A"	928	927	0.07
30	A"	897	895	0.10
31	A"	394	394	4.61
32	A"	275	274	29.55
33	A"	193	193	5.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.214	0.000
N2	-0.924	1.069	0.000
H3	1.230	0.824	0.000
C4	0.296	-0.648	1.277
C5	0.296	-0.648	-1.277
H6	-0.928	1.686	-0.821
H7	-0.928	1.686	0.821
H8	-0.606	-1.287	1.310
H9	-0.606	-1.287	-1.310
H10	1.192	-1.294	1.313
H11	1.192	-1.294	-1.313
H12	0.301	-0.015	2.185
H13	0.301	-0.015	-2.185

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4891	1.1155	1.5409	1.5409	2.0819	2.0819	2.1872	2.1872	2.1913	2.1913	2.1970	2.1970
N2	1.4891		2.1675	2.4628	2.4628	1.0268	1.0268	2.7145	2.7145	3.4328	3.4328	2.7291	2.7291
H3	1.1155	2.1675		2.1611	2.1611	2.4637	2.4637	3.0894	3.0894	2.4921	2.4921	2.5182	2.5182
C4	1.5409	2.4628	2.1611		2.5542	3.3679	2.6738	1.1060	2.8131	1.1057	2.8157	1.1069	3.5196
C5	1.5409	2.4628	2.1611	2.5542		2.6738	3.3679	2.8131	1.1060	2.8157	1.1057	3.5196	1.1069
H6	2.0819	1.0268	2.4637	3.3679	2.6738		1.6418	3.6718	3.0301	4.2335	3.6895	3.6654	2.5020
H7	2.0819	1.0268	2.4637	2.6738	3.3679	1.6418		3.0301	3.6718	3.6895	4.2335	2.5020	3.6654
H8	2.1872	2.7145	3.0894	1.1060	2.8131	3.6718	3.0301		2.6194	1.7984	3.1798	1.7912	3.8283
H9	2.1872	2.7145	3.0894	2.8131	1.1060	3.0301	3.6718	2.6194		3.1798	1.7984	3.8283	1.7912
H10	2.1913	3.4328	2.4921	1.1057	2.8157	4.2335	3.6895	1.7984	3.1798		2.6254	1.7867	3.8296
H11	2.1913	3.4328	2.4921	2.8157	1.1057	3.6895	4.2335	3.1798	1.7984	2.6254		3.8296	1.7867
H12	2.1970	2.7291	2.5182	1.1069	3.5196	3.6654	2.5020	1.7912	3.8283	1.7867	3.8296		4.3701
H13	2.1970	2.7291	2.5182	3.5196	1.1069	2.5020	3.6654	3.8283	1.7912	3.8296	1.7867	4.3701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.334	C1	N2	H7	110.334
C1	C4	H8	110.369	C1	C4	H10	110.705
C1	C4	H12	111.085	C1	C5	H9	110.369
C1	C5	H11	110.705	C1	C5	H13	111.085
N2	C1	H3	111.847	N2	C1	C4	108.727
N2	C1	C5	108.727	H3	C1	C4	107.811
H3	C1	C5	107.811	C4	C1	C5	111.950
H6	N2	H7	106.164	H8	C4	H10	108.805
H8	C4	H12	108.078	H9	C5	H11	108.805
H9	C5	H13	108.078	H10	C4	H12	107.702
H11	C5	H13	107.702

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.377
2	N	0.117
3	H	-0.582
4	C	1.160
5	C	1.160
6	H	-0.137
7	H	-0.137
8	H	-0.259
9	H	-0.259
10	H	-0.336
11	H	-0.336
12	H	-0.384
13	H	-0.384

	x	y	z	Total
	1.027	0.746	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	7.829	-0.440	0.000
y	-0.440	8.099	0.000
z	0.000	0.000	8.408

<r²>	95.847
(<r²>)^1/2	9.790

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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