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	hartrees
Energy at 0K	-173.491499
Energy at 298.15K	-173.501974
Nuclear repulsion energy	135.375239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3284	2.95
2	A'	3167	3023	41.46
3	A'	3139	2997	39.53
4	A'	3069	2930	2.81
5	A'	2956	2822	82.79
6	A'	1723	1645	26.88
7	A'	1579	1507	10.45
8	A'	1560	1489	6.36
9	A'	1460	1394	16.21
10	A'	1401	1337	29.97
11	A'	1240	1184	9.69
12	A'	1174	1121	8.36
13	A'	1015	969	2.81
14	A'	833	795	1.54
15	A'	715	683	185.02
16	A'	471	450	17.98
17	A'	371	354	0.33
18	A'	269	257	0.23
19	A"	3543	3383	0.61
20	A"	3161	3017	0.87
21	A"	3136	2993	15.74
22	A"	3065	2926	36.43
23	A"	1555	1485	0.27
24	A"	1550	1479	2.43
25	A"	1442	1377	8.94
26	A"	1432	1367	17.06
27	A"	1295	1236	0.03
28	A"	1052	1004	1.59
29	A"	995	950	0.04
30	A"	969	925	1.18
31	A"	401	383	7.16
32	A"	290	277	47.60
33	A"	223	213	9.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.391	0.000
N2	-1.387	-0.114	0.000
H3	0.073	1.495	0.000
C4	0.691	-0.143	1.258
C5	0.691	-0.143	-1.258
H6	-1.898	0.176	-0.836
H7	-1.898	0.176	0.836
H8	0.621	-1.234	1.257
H9	0.621	-1.234	-1.257
H10	1.743	0.158	1.281
H11	1.743	0.158	-1.281
H12	0.204	0.237	2.163
H13	0.204	0.237	-2.163

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4761	1.1061	1.5312	1.5312	2.0855	2.0855	2.1465	2.1465	2.1758	2.1758	2.1779	2.1779
N2	1.4761		2.1725	2.4294	2.4294	1.0223	1.0223	2.6204	2.6204	3.3933	3.3933	2.7078	2.7078
H3	1.1061	2.1725		2.1554	2.1554	2.5148	2.5148	3.0542	3.0542	2.4934	2.4934	2.5053	2.5053
C4	1.5312	2.4294	2.1554		2.5150	3.3456	2.6433	1.0937	2.7422	1.0945	2.7640	1.0964	3.4758
C5	1.5312	2.4294	2.1554	2.5150		2.6433	3.3456	2.7422	1.0937	2.7640	1.0945	3.4758	1.0964
H6	2.0855	1.0223	2.5148	3.3456	2.6433		1.6723	3.5663	2.9178	4.2125	3.6690	3.6630	2.4867
H7	2.0855	1.0223	2.5148	2.6433	3.3456	1.6723		2.9178	3.5663	3.6690	4.2125	2.4867	3.6630
H8	2.1465	2.6204	3.0542	1.0937	2.7422	3.5663	2.9178		2.5143	1.7888	3.1048	1.7776	3.7465
H9	2.1465	2.6204	3.0542	2.7422	1.0937	2.9178	3.5663	2.5143		3.1048	1.7888	3.7465	1.7776
H10	2.1758	3.3933	2.4934	1.0945	2.7640	4.2125	3.6690	1.7888	3.1048		2.5614	1.7763	3.7729
H11	2.1758	3.3933	2.4934	2.7640	1.0945	3.6690	4.2125	3.1048	1.7888	2.5614		3.7729	1.7763
H12	2.1779	2.7078	2.5053	1.0964	3.4758	3.6630	2.4867	1.7776	3.7465	1.7763	3.7729		4.3258
H13	2.1779	2.7078	2.5053	3.4758	1.0964	2.4867	3.6630	3.7465	1.7776	3.7729	1.7763	4.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.895	C1	N2	H7	111.895
C1	C4	H8	108.575	C1	C4	H10	110.825
C1	C4	H12	110.881	C1	C5	H9	108.575
C1	C5	H11	110.825	C1	C5	H13	110.881
N2	C1	H3	113.793	N2	C1	C4	107.756
N2	C1	C5	107.756	H3	C1	C4	108.553
H3	C1	C5	108.553	C4	C1	C5	110.424
H6	N2	H7	109.755	H8	C4	H10	109.667
H8	C4	H12	108.520	H9	C5	H11	109.667
H9	C5	H13	108.520	H10	C4	H12	108.338
H11	C5	H13	108.338

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

using model chemistry: mPW1PW91/3-21G

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	-0.138
2	N	-0.685
3	H	0.187
4	C	-0.591
5	C	-0.591
6	H	0.277
7	H	0.277
8	H	0.227
9	H	0.227
10	H	0.204
11	H	0.204
12	H	0.201
13	H	0.201

	x	y	z	Total
	-0.329	1.294	0.000	1.335
CHELPG
AIM
ESP

<r²>	92.796
(<r²>)^1/2	9.633

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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