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	hartrees
Energy at 0K	-32.234391
Energy at 298.15K	-32.244698
Nuclear repulsion energy	79.027063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3383	5.61
2	A'	3087	3008	95.96
3	A'	3062	2984	84.95
4	A'	2982	2906	7.77
5	A'	2873	2800	116.42
6	A'	1690	1647	43.25
7	A'	1528	1489	9.49
8	A'	1515	1476	5.44
9	A'	1430	1394	13.93
10	A'	1373	1338	36.05
11	A'	1211	1180	11.31
12	A'	1160	1130	9.23
13	A'	986	961	6.73
14	A'	811	791	0.88
15	A'	644	627	210.46
16	A'	469	457	22.75
17	A'	355	346	0.15
18	A'	251	244	0.14
19	A"	3598	3506	1.60
20	A"	3078	3000	1.34
21	A"	3057	2979	30.70
22	A"	2976	2900	68.00
23	A"	1509	1471	0.01
24	A"	1505	1467	1.99
25	A"	1415	1379	17.47
26	A"	1400	1365	7.36
27	A"	1248	1216	0.78
28	A"	1018	992	0.46
29	A"	970	945	0.15
30	A"	938	914	0.32
31	A"	396	386	6.39
32	A"	256	250	36.96
33	A"	203	198	11.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.375	0.000
N2	-1.409	-0.103	0.000
H3	0.060	1.483	0.000
C4	0.701	-0.139	1.281
C5	0.701	-0.139	-1.281
H6	-1.931	0.129	-0.843
H7	-1.931	0.129	0.843
H8	0.687	-1.237	1.302
H9	0.687	-1.237	-1.302
H10	1.743	0.205	1.320
H11	1.743	0.205	-1.320
H12	0.191	0.227	2.184
H13	0.191	0.227	-2.184

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4881	1.1106	1.5480	1.5480	2.1211	2.1211	2.1827	2.1827	2.1931	2.1931	2.1974	2.1974
N2	1.4881		2.1626	2.4688	2.4688	1.0182	1.0182	2.7160	2.7160	3.4316	3.4316	2.7276	2.7276
H3	1.1106	2.1626		2.1646	2.1646	2.5514	2.5514	3.0803	3.0803	2.4918	2.4918	2.5229	2.5229
C4	1.5480	2.4688	2.1646		2.5619	3.3926	2.6811	1.0975	2.8066	1.0985	2.8234	1.1002	3.5216
C5	1.5480	2.4688	2.1646	2.5619		2.6811	3.3926	2.8066	1.0975	2.8234	1.0985	3.5216	1.1002
H6	2.1211	1.0182	2.5514	3.3926	2.6811		1.6866	3.6499	2.9881	4.2642	3.7054	3.6980	2.5116
H7	2.1211	1.0182	2.5514	2.6811	3.3926	1.6866		2.9881	3.6499	3.7054	4.2642	2.5116	3.6980
H8	2.1827	2.7160	3.0803	1.0975	2.8066	3.6499	2.9881		2.6045	1.7874	3.1736	1.7798	3.8138
H9	2.1827	2.7160	3.0803	2.8066	1.0975	2.9881	3.6499	2.6045		3.1736	1.7874	3.8138	1.7798
H10	2.1931	3.4316	2.4918	1.0985	2.8234	4.2642	3.7054	1.7874	3.1736		2.6405	1.7766	3.8328
H11	2.1931	3.4316	2.4918	2.8234	1.0985	3.7054	4.2642	3.1736	1.7874	2.6405		3.8328	1.7766
H12	2.1974	2.7276	2.5229	1.1002	3.5216	3.6980	2.5116	1.7798	3.8138	1.7766	3.8328		4.3682
H13	2.1974	2.7276	2.5229	3.5216	1.1002	2.5116	3.6980	3.8138	1.7798	3.8328	1.7766	4.3682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	114.317	C1	N2	H7	114.317
C1	C4	H8	110.024	C1	C4	H10	110.787
C1	C4	H12	111.020	C1	C5	H9	110.024
C1	C5	H11	110.787	C1	C5	H13	111.020
N2	C1	H3	111.825	N2	C1	C4	108.795
N2	C1	C5	108.795	H3	C1	C4	107.882
H3	C1	C5	107.882	C4	C1	C5	111.689
H6	N2	H7	111.826	H8	C4	H10	108.959
H8	C4	H12	108.159	H9	C5	H11	108.959
H9	C5	H13	108.159	H10	C4	H12	107.810
H11	C5	H13	107.810

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

using model chemistry: B3LYP/CEP-121G

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	0.124
2	N	-0.607
3	H	0.103
4	C	-0.487
5	C	-0.487
6	H	0.257
7	H	0.257
8	H	0.152
9	H	0.152
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134

	x	y	z	Total
	-0.253	1.237	0.000	1.263
CHELPG
AIM
ESP

	x	y	z
x	7.006	0.064	0.000
y	0.064	6.026	0.000
z	0.000	0.000	7.118

<r²>	82.651
(<r²>)^1/2	9.091

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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