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	hartrees
Energy at 0K	-174.283255
Energy at 298.15K	-174.293756
Nuclear repulsion energy	135.828066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3329	2.33
2	A'	3160	3005	52.45
3	A'	3140	2986	45.88
4	A'	3066	2916	4.07
5	A'	2952	2807	87.07
6	A'	1703	1620	35.25
7	A'	1538	1462	5.56
8	A'	1522	1448	4.65
9	A'	1441	1371	17.74
10	A'	1399	1330	19.53
11	A'	1225	1165	5.68
12	A'	1182	1124	23.43
13	A'	1020	970	4.44
14	A'	887	843	132.46
15	A'	842	801	2.27
16	A'	477	453	12.06
17	A'	365	347	0.10
18	A'	270	257	0.23
19	A"	3591	3415	0.56
20	A"	3155	3000	0.09
21	A"	3138	2984	20.29
22	A"	3062	2912	41.95
23	A"	1516	1442	0.10
24	A"	1511	1437	0.34
25	A"	1445	1374	18.62
26	A"	1405	1337	0.09
27	A"	1287	1224	0.06
28	A"	1060	1008	1.05
29	A"	977	929	0.55
30	A"	940	894	0.47
31	A"	407	387	7.09
32	A"	301	286	41.30
33	A"	219	208	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.221	0.000
N2	-0.912	1.049	0.000
H3	1.222	0.821	0.000
C4	0.292	-0.639	1.256
C5	0.292	-0.639	-1.256
H6	-0.907	1.661	-0.813
H7	-0.907	1.661	0.813
H8	-0.607	-1.265	1.282
H9	-0.607	-1.265	-1.282
H10	1.174	-1.287	1.289
H11	1.174	-1.287	-1.289
H12	0.298	-0.020	2.162
H13	0.298	-0.020	-2.162

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4613	1.1074	1.5225	1.5225	2.0423	2.0423	2.1581	2.1581	2.1713	2.1713	2.1749	2.1749
N2	1.4613		2.1465	2.4245	2.4245	1.0173	1.0173	2.6630	2.6630	3.3872	3.3872	2.6979	2.6979
H3	1.1074	2.1465		2.1392	2.1392	2.4289	2.4289	3.0561	3.0561	2.4713	2.4713	2.4967	2.4967
C4	1.5225	2.4245	2.1392		2.5128	3.3179	2.6311	1.0955	2.7641	1.0952	2.7712	1.0969	3.4737
C5	1.5225	2.4245	2.1392	2.5128		2.6311	3.3179	2.7641	1.0955	2.7712	1.0952	3.4737	1.0969
H6	2.0423	1.0173	2.4289	3.3179	2.6311		1.6260	3.6108	2.9783	4.1761	3.6396	3.6225	2.4685
H7	2.0423	1.0173	2.4289	2.6311	3.3179	1.6260		2.9783	3.6108	3.6396	4.1761	2.4685	3.6225
H8	2.1581	2.6630	3.0561	1.0955	2.7641	3.6108	2.9783		2.5631	1.7814	3.1278	1.7732	3.7716
H9	2.1581	2.6630	3.0561	2.7641	1.0955	2.9783	3.6108	2.5631		3.1278	1.7814	3.7716	1.7732
H10	2.1713	3.3872	2.4713	1.0952	2.7712	4.1761	3.6396	1.7814	3.1278		2.5789	1.7705	3.7794
H11	2.1713	3.3872	2.4713	2.7712	1.0952	3.6396	4.1761	3.1278	1.7814	2.5789		3.7794	1.7705
H12	2.1749	2.6979	2.4967	1.0969	3.4737	3.6225	2.4685	1.7732	3.7716	1.7705	3.7794		4.3232
H13	2.1749	2.6979	2.4967	3.4737	1.0969	2.4685	3.6225	3.7716	1.7732	3.7794	1.7705	4.3232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.669	C1	N2	H7	109.669
C1	C4	H8	109.975	C1	C4	H10	111.034
C1	C4	H12	111.222	C1	C5	H9	109.975
C1	C5	H11	111.034	C1	C5	H13	111.222
N2	C1	H3	112.643	N2	C1	C4	108.678
N2	C1	C5	108.678	H3	C1	C4	107.823
H3	C1	C5	107.823	C4	C1	C5	111.224
H6	N2	H7	106.098	H8	C4	H10	108.814
H8	C4	H12	107.958	H9	C5	H11	108.814
H9	C5	H13	107.958	H10	C4	H12	107.738
H11	C5	H13	107.738

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.014
2	N	-0.743
3	H	0.134
4	C	-0.502
5	C	-0.502
6	H	0.310
7	H	0.310
8	H	0.180
9	H	0.180
10	H	0.164
11	H	0.164
12	H	0.159
13	H	0.159

	x	y	z	Total
	0.989	0.948	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	5.598	-0.476	0.000
y	-0.476	5.938	0.000
z	0.000	0.000	6.335

<r²>	92.637
(<r²>)^1/2	9.625

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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