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	hartrees
Energy at 0K	-174.309315
Energy at 298.15K	-174.319629
Nuclear repulsion energy	135.152790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3366	3.00
2	A'	3045	3024	51.11
3	A'	3029	3008	45.14
4	A'	2964	2943	5.62
5	A'	2847	2827	75.81
6	A'	1602	1591	27.84
7	A'	1456	1446	7.23
8	A'	1442	1432	5.80
9	A'	1361	1351	13.93
10	A'	1320	1311	17.23
11	A'	1163	1155	5.66
12	A'	1117	1110	15.48
13	A'	970	963	5.15
14	A'	831	825	97.29
15	A'	798	793	20.72
16	A'	458	455	10.50
17	A'	349	347	0.11
18	A'	249	247	0.22
19	A"	3469	3445	0.50
20	A"	3040	3020	0.23
21	A"	3027	3006	19.04
22	A"	2960	2940	42.18
23	A"	1436	1426	0.06
24	A"	1432	1422	0.54
25	A"	1360	1351	16.70
26	A"	1337	1327	1.19
27	A"	1231	1223	0.02
28	A"	1011	1004	1.20
29	A"	932	926	0.24
30	A"	898	892	0.33
31	A"	393	390	6.62
32	A"	273	271	28.76
33	A"	205	203	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.218	0.000
N2	-0.918	1.057	0.000
H3	1.227	0.821	0.000
C4	0.293	-0.642	1.263
C5	0.293	-0.642	-1.263
H6	-0.911	1.673	-0.816
H7	-0.911	1.673	0.816
H8	-0.609	-1.270	1.293
H9	-0.609	-1.270	-1.293
H10	1.178	-1.293	1.296
H11	1.178	-1.293	-1.296
H12	0.303	-0.018	2.169
H13	0.303	-0.018	-2.169

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4738	1.1109	1.5278	1.5278	2.0577	2.0577	2.1674	2.1674	2.1783	2.1783	2.1818	2.1818
N2	1.4738		2.1578	2.4390	2.4390	1.0227	1.0227	2.6792	2.6792	3.4053	3.4053	2.7112	2.7112
H3	1.1109	2.1578		2.1459	2.1459	2.4418	2.4418	3.0675	3.0675	2.4799	2.4799	2.5022	2.5022
C4	1.5278	2.4390	2.1459		2.5256	3.3365	2.6473	1.0996	2.7818	1.0989	2.7845	1.1005	3.4882
C5	1.5278	2.4390	2.1459	2.5256		2.6473	3.3365	2.7818	1.0996	2.7845	1.0989	3.4882	1.1005
H6	2.0577	1.0227	2.4418	3.3365	2.6473		1.6328	3.6327	2.9959	4.1979	3.6594	3.6393	2.4822
H7	2.0577	1.0227	2.4418	2.6473	3.3365	1.6328		2.9959	3.6327	3.6594	4.1979	2.4822	3.6393
H8	2.1674	2.6792	3.0675	1.0996	2.7818	3.6327	2.9959		2.5853	1.7872	3.1455	1.7795	3.7924
H9	2.1674	2.6792	3.0675	2.7818	1.0996	2.9959	3.6327	2.5853		3.1455	1.7872	3.7924	1.7795
H10	2.1783	3.4053	2.4799	1.0989	2.7845	4.1979	3.6594	1.7872	3.1455		2.5917	1.7762	3.7945
H11	2.1783	3.4053	2.4799	2.7845	1.0989	3.6594	4.1979	3.1455	1.7872	2.5917		3.7945	1.7762
H12	2.1818	2.7112	2.5022	1.1005	3.4882	3.6393	2.4822	1.7795	3.7924	1.7762	3.7945		4.3381
H13	2.1818	2.7112	2.5022	3.4882	1.1005	2.4822	3.6393	3.7924	1.7795	3.7945	1.7762	4.3381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.699	C1	N2	H7	109.699
C1	C4	H8	110.100	C1	C4	H10	110.997
C1	C4	H12	111.187	C1	C5	H9	110.100
C1	C5	H11	110.997	C1	C5	H13	111.187
N2	C1	H3	112.444	N2	C1	C4	108.684
N2	C1	C5	108.684	H3	C1	C4	107.783
H3	C1	C5	107.783	C4	C1	C5	111.497
H6	N2	H7	105.925	H8	C4	H10	108.764
H8	C4	H12	107.969	H9	C5	H11	108.764
H9	C5	H13	107.969	H10	C4	H12	107.721
H11	C5	H13	107.721

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

using model chemistry: PBEPBE/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	0.033
2	N	-0.286
3	H	0.052
4	C	-0.266
5	C	-0.266
6	H	0.113
7	H	0.113
8	H	0.092
9	H	0.092
10	H	0.082
11	H	0.082
12	H	0.080
13	H	0.080

	x	y	z	Total
	0.882	0.852	0.000	1.226
CHELPG
AIM
ESP

	x	y	z
x	6.855	-0.488	0.000
y	-0.488	7.336	0.000
z	0.000	0.000	7.775

<r²>	93.926
(<r²>)^1/2	9.692

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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