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	hartrees
Energy at 0K	-174.506074
Energy at 298.15K	-174.516541
HF Energy	-174.506074
Nuclear repulsion energy	135.965403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3379	0.81
2	A'	3127	2991	54.42
3	A'	3112	2977	46.35
4	A'	3042	2910	6.09
5	A'	2965	2836	64.97
6	A'	1659	1587	36.22
7	A'	1515	1449	9.92
8	A'	1491	1426	3.73
9	A'	1420	1359	16.82
10	A'	1382	1322	21.50
11	A'	1216	1163	9.68
12	A'	1175	1124	12.23
13	A'	1005	961	3.60
14	A'	841	804	113.92
15	A'	833	797	4.08
16	A'	488	467	11.04
17	A'	375	359	0.10
18	A'	257	245	0.45
19	A"	3615	3458	0.65
20	A"	3122	2987	0.11
21	A"	3109	2974	19.93
22	A"	3038	2906	40.92
23	A"	1492	1428	0.15
24	A"	1484	1420	0.49
25	A"	1429	1367	17.85
26	A"	1391	1331	0.66
27	A"	1275	1220	0.32
28	A"	1046	1001	1.19
29	A"	974	931	0.19
30	A"	938	898	0.34
31	A"	418	400	6.04
32	A"	276	264	30.78
33	A"	193	185	5.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.217	0.000
N2	-0.904	1.061	0.000
H3	1.214	0.813	0.000
C4	0.291	-0.642	1.256
C5	0.291	-0.642	-1.256
H6	-0.927	1.660	-0.815
H7	-0.927	1.660	0.815
H8	-0.601	-1.270	1.279
H9	-0.601	-1.270	-1.279
H10	1.173	-1.283	1.287
H11	1.173	-1.283	-1.287
H12	0.294	-0.023	2.155
H13	0.294	-0.023	-2.155

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4633	1.0989	1.5216	1.5216	2.0564	2.0564	2.1542	2.1542	2.1639	2.1639	2.1681	2.1681
N2	1.4633		2.1327	2.4305	2.4305	1.0115	1.0115	2.6761	2.6761	3.3858	3.3858	2.6934	2.6934
H3	1.0989	2.1327		2.1324	2.1324	2.4422	2.4422	3.0443	3.0443	2.4596	2.4596	2.4876	2.4876
C4	1.5216	2.4305	2.1324		2.5118	3.3273	2.6413	1.0907	2.7592	1.0904	2.7664	1.0917	3.4665
C5	1.5216	2.4305	2.1324	2.5118		2.6413	3.3273	2.7592	1.0907	2.7664	1.0904	3.4665	1.0917
H6	2.0564	1.0115	2.4422	3.3273	2.6413		1.6301	3.6157	2.9840	4.1814	3.6454	3.6252	2.4732
H7	2.0564	1.0115	2.4422	2.6413	3.3273	1.6301		2.9840	3.6157	3.6454	4.1814	2.4732	3.6252
H8	2.1542	2.6761	3.0443	1.0907	2.7592	3.6157	2.9840		2.5573	1.7736	3.1188	1.7675	3.7610
H9	2.1542	2.6761	3.0443	2.7592	1.0907	2.9840	3.6157	2.5573		3.1188	1.7736	3.7610	1.7675
H10	2.1639	3.3858	2.4596	1.0904	2.7664	4.1814	3.6454	1.7736	3.1188		2.5734	1.7644	3.7688
H11	2.1639	3.3858	2.4596	2.7664	1.0904	3.6454	4.1814	3.1188	1.7736	2.5734		3.7688	1.7644
H12	2.1681	2.6934	2.4876	1.0917	3.4665	3.6252	2.4732	1.7675	3.7610	1.7644	3.7688		4.3097
H13	2.1681	2.6934	2.4876	3.4665	1.0917	2.4732	3.6252	3.7610	1.7675	3.7688	1.7644	4.3097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.079	C1	N2	H7	111.079
C1	C4	H8	110.007	C1	C4	H10	110.796
C1	C4	H12	111.054	C1	C5	H9	110.007
C1	C5	H11	110.796	C1	C5	H13	111.054
N2	C1	H3	111.905	N2	C1	C4	109.016
N2	C1	C5	109.016	H3	C1	C4	107.835
H3	C1	C5	107.835	C4	C1	C5	111.249
H6	N2	H7	107.380	H8	C4	H10	108.819
H8	C4	H12	108.168	H9	C5	H11	108.819
H9	C5	H13	108.168	H10	C4	H12	107.914
H11	C5	H13	107.914

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

using model chemistry: wB97X-D/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	0.724
2	N	-0.550
3	H	0.267
4	C	-1.080
5	C	-1.080
6	H	0.047
7	H	0.047
8	H	0.271
9	H	0.271
10	H	0.281
11	H	0.281
12	H	0.260
13	H	0.260

	x	y	z	Total
	1.016	0.782	0.000	1.282
CHELPG
AIM
ESP

	x	y	z
x	7.162	-0.352	0.000
y	-0.352	7.400	0.000
z	0.000	0.000	7.694

<r²>	92.992
(<r²>)^1/2	9.643

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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