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	hartrees
Energy at 0K	-174.452548
Energy at 298.15K	-174.462969
Nuclear repulsion energy	135.409618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3377	1.39
2	A'	3129	3018	54.01
3	A'	3114	3004	46.33
4	A'	3037	2930	6.76
5	A'	2945	2841	72.32
6	A'	1637	1579	33.28
7	A'	1481	1429	6.70
8	A'	1466	1414	5.60
9	A'	1393	1343	18.65
10	A'	1355	1307	18.68
11	A'	1195	1153	9.36
12	A'	1150	1109	12.30
13	A'	993	958	3.27
14	A'	836	806	70.53
15	A'	825	796	43.10
16	A'	470	453	10.71
17	A'	363	350	0.16
18	A'	258	249	0.28
19	A"	3587	3460	0.15
20	A"	3124	3013	0.07
21	A"	3111	3001	20.88
22	A"	3033	2926	42.28
23	A"	1462	1410	0.03
24	A"	1456	1404	0.29
25	A"	1402	1352	17.51
26	A"	1360	1312	0.55
27	A"	1256	1211	0.13
28	A"	1041	1004	0.90
29	A"	955	921	0.49
30	A"	917	885	0.35
31	A"	403	389	5.45
32	A"	280	270	29.63
33	A"	204	197	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.214	0.000
N2	-0.908	1.060	0.000
H3	1.222	0.816	0.000
C4	0.291	-0.642	1.262
C5	0.291	-0.642	-1.262
H6	-0.917	1.668	-0.815
H7	-0.917	1.668	0.815
H8	-0.608	-1.274	1.293
H9	-0.608	-1.274	-1.293
H10	1.179	-1.288	1.296
H11	1.179	-1.288	-1.296
H12	0.298	-0.015	2.166
H13	0.298	-0.015	-2.166

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4671	1.1091	1.5247	1.5247	2.0586	2.0586	2.1666	2.1666	2.1739	2.1739	2.1783	2.1783
N2	1.4671		2.1443	2.4341	2.4341	1.0172	1.0172	2.6848	2.6848	3.3983	3.3983	2.7024	2.7024
H3	1.1091	2.1443		2.1413	2.1413	2.4429	2.4429	3.0643	3.0643	2.4718	2.4718	2.4975	2.4975
C4	1.5247	2.4341	2.1413		2.5237	3.3330	2.6447	1.0991	2.7815	1.0988	2.7841	1.1000	3.4847
C5	1.5247	2.4341	2.1413	2.5237		2.6447	3.3330	2.7815	1.0991	2.7841	1.0988	3.4847	1.1000
H6	2.0586	1.0172	2.4429	3.3330	2.6447		1.6304	3.6327	2.9965	4.1942	3.6556	3.6331	2.4772
H7	2.0586	1.0172	2.4429	2.6447	3.3330	1.6304		2.9965	3.6327	3.6556	4.1942	2.4772	3.6331
H8	2.1666	2.6848	3.0643	1.0991	2.7815	3.6327	2.9965		2.5869	1.7867	3.1464	1.7793	3.7911
H9	2.1666	2.6848	3.0643	2.7815	1.0991	2.9965	3.6327	2.5869		3.1464	1.7867	3.7911	1.7793
H10	2.1739	3.3983	2.4718	1.0988	2.7841	4.1942	3.6556	1.7867	3.1464		2.5929	1.7752	3.7927
H11	2.1739	3.3983	2.4718	2.7841	1.0988	3.6556	4.1942	3.1464	1.7867	2.5929		3.7927	1.7752
H12	2.1783	2.7024	2.4975	1.1000	3.4847	3.6331	2.4772	1.7793	3.7911	1.7752	3.7927		4.3323
H13	2.1783	2.7024	2.4975	3.4847	1.1000	2.4772	3.6331	3.7911	1.7793	3.7927	1.7752	4.3323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.608	C1	N2	H7	110.608
C1	C4	H8	110.273	C1	C4	H10	110.873
C1	C4	H12	111.144	C1	C5	H9	110.273
C1	C5	H11	110.873	C1	C5	H13	111.144
N2	C1	H3	111.938	N2	C1	C4	108.881
N2	C1	C5	108.881	H3	C1	C4	107.733
H3	C1	C5	107.733	C4	C1	C5	111.702
H6	N2	H7	106.525	H8	C4	H10	108.764
H8	C4	H12	108.009	H9	C5	H11	108.764
H9	C5	H13	108.009	H10	C4	H12	107.676
H11	C5	H13	107.676

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

using model chemistry: B3PW91/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	-0.086
2	N	-0.069
3	H	-0.318
4	C	0.714
5	C	0.714
6	H	-0.067
7	H	-0.067
8	H	-0.076
9	H	-0.076
10	H	-0.140
11	H	-0.140
12	H	-0.193
13	H	-0.193

	x	y	z	Total
	1.006	0.773	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	7.287	-0.392	0.000
y	-0.392	7.541	0.000
z	0.000	0.000	7.869

<r²>	93.673
(<r²>)^1/2	9.678

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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