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	hartrees
Energy at 0K	-174.463692
Energy at 298.15K	-174.474143
Nuclear repulsion energy	135.892233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3372	0.79
2	A'	3152	3009	48.09
3	A'	3134	2992	40.82
4	A'	3057	2919	4.95
5	A'	2950	2817	74.75
6	A'	1664	1589	30.83
7	A'	1512	1443	4.49
8	A'	1496	1428	4.22
9	A'	1416	1351	16.02
10	A'	1382	1320	17.05
11	A'	1212	1157	6.32
12	A'	1170	1117	20.17
13	A'	1012	966	4.23
14	A'	869	829	114.26
15	A'	834	796	6.12
16	A'	469	448	10.50
17	A'	360	343	0.11
18	A'	262	250	0.27
19	A"	3616	3453	0.00
20	A"	3147	3004	0.00
21	A"	3132	2990	18.84
22	A"	3054	2915	38.25
23	A"	1491	1424	0.01
24	A"	1485	1418	0.22
25	A"	1422	1358	16.32
26	A"	1384	1322	0.25
27	A"	1276	1218	0.00
28	A"	1049	1002	1.05
29	A"	966	922	0.56
30	A"	928	886	0.41
31	A"	403	384	5.76
32	A"	287	274	31.24
33	A"	211	201	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	0.219	0.000
N2	-0.909	1.053	0.000
H3	1.220	0.816	0.000
C4	0.290	-0.640	1.257
C5	0.290	-0.640	-1.257
H6	-0.903	1.662	-0.810
H7	-0.903	1.662	0.810
H8	-0.608	-1.263	1.287
H9	-0.608	-1.263	-1.287
H10	1.170	-1.289	1.289
H11	1.170	-1.289	-1.289
H12	0.300	-0.020	2.159
H13	0.300	-0.020	-2.159

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4610	1.1048	1.5228	1.5228	2.0403	2.0403	2.1589	2.1589	2.1696	2.1696	2.1727	2.1727
N2	1.4610		2.1423	2.4262	2.4262	1.0135	1.0135	2.6673	2.6673	3.3861	3.3861	2.6979	2.6979
H3	1.1048	2.1423		2.1365	2.1365	2.4245	2.4245	3.0529	3.0529	2.4682	2.4682	2.4915	2.4915
C4	1.5228	2.4262	2.1365		2.5147	3.3163	2.6314	1.0935	2.7696	1.0930	2.7708	1.0945	3.4725
C5	1.5228	2.4262	2.1365	2.5147		2.6314	3.3163	2.7696	1.0935	2.7708	1.0930	3.4725	1.0945
H6	2.0403	1.0135	2.4245	3.3163	2.6314		1.6199	3.6119	2.9791	4.1722	3.6375	3.6188	2.4698
H7	2.0403	1.0135	2.4245	2.6314	3.3163	1.6199		2.9791	3.6119	3.6375	4.1722	2.4698	3.6188
H8	2.1589	2.6673	3.0529	1.0935	2.7696	3.6119	2.9791		2.5748	1.7773	3.1300	1.7693	3.7750
H9	2.1589	2.6673	3.0529	2.7696	1.0935	2.9791	3.6119	2.5748		3.1300	1.7773	3.7750	1.7693
H10	2.1696	3.3861	2.4682	1.0930	2.7708	4.1722	3.6375	1.7773	3.1300		2.5781	1.7667	3.7756
H11	2.1696	3.3861	2.4682	2.7708	1.0930	3.6375	4.1722	3.1300	1.7773	2.5781		3.7756	1.7667
H12	2.1727	2.6979	2.4915	1.0945	3.4725	3.6188	2.4698	1.7693	3.7750	1.7667	3.7756		4.3188
H13	2.1727	2.6979	2.4915	3.4725	1.0945	2.4698	3.6188	3.7750	1.7693	3.7756	1.7667	4.3188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.750	C1	N2	H7	109.750
C1	C4	H8	110.139	C1	C4	H10	111.015
C1	C4	H12	111.169	C1	C5	H9	110.139
C1	C5	H11	111.015	C1	C5	H13	111.169
N2	C1	H3	112.483	N2	C1	C4	108.788
N2	C1	C5	108.788	H3	C1	C4	107.745
H3	C1	C5	107.745	C4	C1	C5	111.319
H6	N2	H7	106.095	H8	C4	H10	108.756
H8	C4	H12	107.925	H9	C5	H11	108.756
H9	C5	H13	107.925	H10	C4	H12	107.732
H11	C5	H13	107.732

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

using model chemistry: mPW1PW91/6-31G(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	0.020
2	N	-0.565
3	H	0.087
4	C	-0.432
5	C	-0.432
6	H	0.244
7	H	0.244
8	H	0.149
9	H	0.149
10	H	0.137
11	H	0.137
12	H	0.131
13	H	0.131

	x	y	z	Total
	0.876	0.830	0.000	1.207
CHELPG
AIM
ESP

	x	y	z
x	5.782	-0.473	0.000
y	-0.473	6.188	0.000
z	0.000	0.000	6.586

<r²>	92.538
(<r²>)^1/2	9.620

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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