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	hartrees
Energy at 0K	-174.444419
Energy at 298.15K	-174.454846
Nuclear repulsion energy	135.635222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3371	1.13
2	A'	3132	3011	49.85
3	A'	3115	2994	42.70
4	A'	3040	2922	4.93
5	A'	2927	2814	76.96
6	A'	1654	1590	29.76
7	A'	1504	1446	3.91
8	A'	1488	1430	4.51
9	A'	1407	1352	15.38
10	A'	1375	1321	17.00
11	A'	1204	1158	6.17
12	A'	1161	1116	19.71
13	A'	1004	965	4.76
14	A'	863	829	113.09
15	A'	826	794	6.85
16	A'	467	449	10.41
17	A'	356	342	0.16
18	A'	258	248	0.28
19	A"	3590	3452	0.03
20	A"	3127	3007	0.03
21	A"	3112	2992	18.99
22	A"	3036	2919	39.81
23	A"	1484	1426	0.02
24	A"	1477	1420	0.23
25	A"	1411	1357	15.92
26	A"	1376	1323	0.22
27	A"	1268	1219	0.00
28	A"	1039	999	1.17
29	A"	958	921	0.54
30	A"	922	887	0.37
31	A"	400	384	6.07
32	A"	291	280	31.47
33	A"	211	203	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.363	0.000
N2	-1.391	-0.094	0.000
H3	0.082	1.467	0.000
C4	0.687	-0.153	1.260
C5	0.687	-0.153	-1.260
H6	-1.874	0.279	-0.811
H7	-1.874	0.279	0.811
H8	0.648	-1.246	1.293
H9	0.648	-1.246	-1.293
H10	1.735	0.162	1.294
H11	1.735	0.162	-1.294
H12	0.196	0.229	2.163
H13	0.196	0.229	-2.163

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4642	1.1065	1.5254	1.5254	2.0439	2.0439	2.1635	2.1635	2.1735	2.1735	2.1760	2.1760
N2	1.4642		2.1464	2.4311	2.4311	1.0154	1.0154	2.6747	2.6747	3.3926	3.3926	2.7019	2.7019
H3	1.1065	2.1464		2.1392	2.1392	2.4283	2.4283	3.0578	3.0578	2.4708	2.4708	2.4948	2.4948
C4	1.5254	2.4311	2.1392		2.5210	3.3224	2.6360	1.0949	2.7778	1.0945	2.7788	1.0961	3.4795
C5	1.5254	2.4311	2.1392	2.5210		2.6360	3.3224	2.7778	1.0949	2.7788	1.0945	3.4795	1.0961
H6	2.0439	1.0154	2.4283	3.3224	2.6360		1.6223	3.6212	2.9865	4.1797	3.6429	3.6239	2.4727
H7	2.0439	1.0154	2.4283	2.6360	3.3224	1.6223		2.9865	3.6212	3.6429	4.1797	2.4727	3.6239
H8	2.1635	2.6747	3.0578	1.0949	2.7778	3.6212	2.9865		2.5852	1.7795	3.1396	1.7713	3.7843
H9	2.1635	2.6747	3.0578	2.7778	1.0949	2.9865	3.6212	2.5852		3.1396	1.7795	3.7843	1.7713
H10	2.1735	3.3926	2.4708	1.0945	2.7788	4.1797	3.6429	1.7795	3.1396		2.5879	1.7687	3.7847
H11	2.1735	3.3926	2.4708	2.7788	1.0945	3.6429	4.1797	3.1396	1.7795	2.5879		3.7847	1.7687
H12	2.1760	2.7019	2.4948	1.0961	3.4795	3.6239	2.4727	1.7713	3.7843	1.7687	3.7847		4.3260
H13	2.1760	2.7019	2.4948	3.4795	1.0961	2.4727	3.6239	3.7843	1.7713	3.7847	1.7687	4.3260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.708	C1	N2	H7	109.708
C1	C4	H8	110.229	C1	C4	H10	111.044
C1	C4	H12	111.149	C1	C5	H9	110.229
C1	C5	H11	111.044	C1	C5	H13	111.149
N2	C1	H3	112.480	N2	C1	C4	108.801
N2	C1	C5	108.801	H3	C1	C4	107.673
H3	C1	C5	107.673	C4	C1	C5	111.441
H6	N2	H7	106.048	H8	C4	H10	108.733
H8	C4	H12	107.889	H9	C5	H11	108.733
H9	C5	H13	107.889	H10	C4	H12	107.686
H11	C5	H13	107.686

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.026
2	N	-0.557
3	H	0.082
4	C	-0.425
5	C	-0.425
6	H	0.242
7	H	0.242
8	H	0.146
9	H	0.146
10	H	0.134
11	H	0.134
12	H	0.128
13	H	0.128

	x	y	z	Total
	-0.137	1.195	0.000	1.203
CHELPG
AIM
ESP

	x	y	z
x	6.553	-0.066	0.000
y	-0.066	5.516	0.000
z	0.000	0.000	6.642

<r²>	92.867
(<r²>)^1/2	9.637

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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