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	hartrees
Energy at 0K	-174.517540
Energy at 298.15K	-174.527930
HF Energy	-174.517540
Nuclear repulsion energy	135.184463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3343	3.08
2	A'	3125	3008	64.85
3	A'	3106	2990	59.40
4	A'	3039	2925	6.98
5	A'	2938	2827	88.17
6	A'	1673	1610	41.35
7	A'	1527	1470	7.08
8	A'	1514	1458	5.25
9	A'	1428	1375	12.19
10	A'	1371	1320	27.70
11	A'	1203	1158	6.73
12	A'	1157	1114	13.68
13	A'	991	954	5.93
14	A'	842	810	132.44
15	A'	817	787	5.89
16	A'	461	444	11.62
17	A'	351	338	0.15
18	A'	260	250	0.27
19	A"	3563	3430	0.09
20	A"	3120	3003	0.31
21	A"	3104	2988	22.76
22	A"	3034	2921	57.58
23	A"	1508	1451	0.27
24	A"	1504	1447	0.69
25	A"	1420	1366	15.99
26	A"	1392	1339	1.25
27	A"	1264	1216	0.05
28	A"	1031	992	1.37
29	A"	961	925	0.18
30	A"	927	893	0.14
31	A"	392	378	7.12
32	A"	281	270	36.86
33	A"	213	205	7.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.220	0.000
N2	-0.915	1.059	0.000
H3	1.221	0.823	0.000
C4	0.295	-0.643	1.266
C5	0.295	-0.643	-1.266
H6	-0.943	1.662	-0.820
H7	-0.943	1.662	0.820
H8	-0.599	-1.275	1.291
H9	-0.599	-1.275	-1.291
H10	1.182	-1.284	1.299
H11	1.182	-1.284	-1.299
H12	0.297	-0.021	2.168
H13	0.297	-0.021	-2.168

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4726	1.1053	1.5319	1.5319	2.0704	2.0704	2.1681	2.1681	2.1765	2.1765	2.1815	2.1815
N2	1.4726		2.1490	2.4423	2.4423	1.0186	1.0186	2.6864	2.6864	3.4027	3.4027	2.7087	2.7087
H3	1.1053	2.1490		2.1470	2.1470	2.4620	2.4620	3.0631	3.0631	2.4759	2.4759	2.5033	2.5033
C4	1.5319	2.4423	2.1470		2.5311	3.3467	2.6546	1.0953	2.7807	1.0952	2.7884	1.0967	3.4898
C5	1.5319	2.4423	2.1470	2.5311		2.6546	3.3467	2.7807	1.0953	2.7884	1.0952	3.4898	1.0967
H6	2.0704	1.0186	2.4620	3.3467	2.6546		1.6410	3.6339	2.9949	4.2062	3.6645	3.6473	2.4874
H7	2.0704	1.0186	2.4620	2.6546	3.3467	1.6410		2.9949	3.6339	3.6645	4.2062	2.4874	3.6473
H8	2.1681	2.6864	3.0631	1.0953	2.7807	3.6339	2.9949		2.5810	1.7815	3.1431	1.7745	3.7870
H9	2.1681	2.6864	3.0631	2.7807	1.0953	2.9949	3.6339	2.5810		3.1431	1.7815	3.7870	1.7745
H10	2.1765	3.4027	2.4759	1.0952	2.7884	4.2062	3.6645	1.7815	3.1431		2.5980	1.7709	3.7950
H11	2.1765	3.4027	2.4759	2.7884	1.0952	3.6645	4.2062	3.1431	1.7815	2.5980		3.7950	1.7709
H12	2.1815	2.7087	2.5033	1.0967	3.4898	3.6473	2.4874	1.7745	3.7870	1.7709	3.7950		4.3365
H13	2.1815	2.7087	2.5033	3.4898	1.0967	2.4874	3.6473	3.7870	1.7745	3.7950	1.7709	4.3365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.116	C1	N2	H7	111.116
C1	C4	H8	110.123	C1	C4	H10	110.796
C1	C4	H12	111.100	C1	C5	H9	110.123
C1	C5	H11	110.796	C1	C5	H13	111.100
N2	C1	H3	112.166	N2	C1	C4	108.741
N2	C1	C5	108.741	H3	C1	C4	107.908
H3	C1	C5	107.908	C4	C1	C5	111.405
H6	N2	H7	107.324	H8	C4	H10	108.844
H8	C4	H12	108.100	H9	C5	H11	108.844
H9	C5	H13	108.100	H10	C4	H12	107.789
H11	C5	H13	107.789

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

using model chemistry: TPSSh/6-31+G**

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	0.089
2	N	-0.598
3	H	0.127
4	C	-0.553
5	C	-0.553
6	H	0.281
7	H	0.281
8	H	0.169
9	H	0.169
10	H	0.150
11	H	0.150
12	H	0.143
13	H	0.143

	x	y	z	Total
	1.092	0.852	0.000	1.385
CHELPG
AIM
ESP

	x	y	z
x	6.797	-0.340	0.000
y	-0.340	6.900	0.000
z	0.000	0.000	7.258

<r²>	93.985
(<r²>)^1/2	9.695

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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