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	hartrees
Energy at 0K	-174.388503
Energy at 298.15K	-174.399065
HF Energy	-174.388503
Nuclear repulsion energy	135.781445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3318	1.11
2	A'	3174	3005	46.07
3	A'	3156	2988	39.50
4	A'	3084	2920	3.94
5	A'	2990	2831	75.34
6	A'	1697	1607	37.05
7	A'	1546	1464	5.60
8	A'	1529	1448	3.37
9	A'	1447	1370	16.46
10	A'	1403	1329	18.92
11	A'	1229	1164	4.65
12	A'	1187	1124	22.76
13	A'	1022	968	3.78
14	A'	890	843	132.52
15	A'	846	801	1.36
16	A'	481	455	11.67
17	A'	372	352	0.12
18	A'	287	272	0.24
19	A"	3590	3400	0.11
20	A"	3169	3001	0.27
21	A"	3154	2987	19.42
22	A"	3080	2917	34.49
23	A"	1523	1442	0.02
24	A"	1520	1439	0.52
25	A"	1452	1375	17.07
26	A"	1408	1333	0.00
27	A"	1284	1216	0.05
28	A"	1061	1005	0.86
29	A"	979	927	0.58
30	A"	946	896	0.29
31	A"	410	388	6.91
32	A"	305	289	38.34
33	A"	230	217	9.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.225	0.000
N2	-0.919	1.045	0.000
H3	1.218	0.832	0.000
C4	0.295	-0.639	1.256
C5	0.295	-0.639	-1.256
H6	-0.918	1.657	-0.814
H7	-0.918	1.657	0.814
H8	-0.602	-1.266	1.270
H9	-0.602	-1.266	-1.270
H10	1.180	-1.282	1.288
H11	1.180	-1.282	-1.288
H12	0.293	-0.021	2.160
H13	0.293	-0.021	-2.160

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4651	1.1047	1.5242	1.5242	2.0455	2.0455	2.1544	2.1544	2.1708	2.1708	2.1743	2.1743
N2	1.4651		2.1471	2.4262	2.4262	1.0184	1.0184	2.6564	2.6564	3.3880	3.3880	2.6968	2.6968
H3	1.1047	2.1471		2.1431	2.1431	2.4295	2.4295	3.0542	3.0542	2.4762	2.4762	2.4999	2.4999
C4	1.5242	2.4262	2.1431		2.5118	3.3206	2.6336	1.0945	2.7532	1.0942	2.7692	1.0956	3.4718
C5	1.5242	2.4262	2.1431	2.5118		2.6336	3.3206	2.7532	1.0945	2.7692	1.0942	3.4718	1.0956
H6	2.0455	1.0184	2.4295	3.3206	2.6336		1.6284	3.6041	2.9752	4.1780	3.6415	3.6234	2.4683
H7	2.0455	1.0184	2.4295	2.6336	3.3206	1.6284		2.9752	3.6041	3.6415	4.1780	2.4683	3.6234
H8	2.1544	2.6564	3.0542	1.0945	2.7532	3.6041	2.9752		2.5409	1.7814	3.1176	1.7733	3.7581
H9	2.1544	2.6564	3.0542	2.7532	1.0945	2.9752	3.6041	2.5409		3.1176	1.7814	3.7581	1.7733
H10	2.1708	3.3880	2.4762	1.0942	2.7692	4.1780	3.6415	1.7814	3.1176		2.5762	1.7714	3.7775
H11	2.1708	3.3880	2.4762	2.7692	1.0942	3.6415	4.1780	3.1176	1.7814	2.5762		3.7775	1.7714
H12	2.1743	2.6968	2.4999	1.0956	3.4718	3.6234	2.4683	1.7733	3.7581	1.7714	3.7775		4.3208
H13	2.1743	2.6968	2.4999	3.4718	1.0956	2.4683	3.6234	3.7581	1.7733	3.7775	1.7714	4.3208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.591	C1	N2	H7	109.591
C1	C4	H8	109.619	C1	C4	H10	110.940
C1	C4	H12	111.131	C1	C5	H9	109.619
C1	C5	H11	110.940	C1	C5	H13	111.131
N2	C1	H3	112.588	N2	C1	C4	108.496
N2	C1	C5	108.496	H3	C1	C4	108.158
H3	C1	C5	108.158	C4	C1	C5	110.967
H6	N2	H7	106.163	H8	C4	H10	108.965
H8	C4	H12	108.131	H9	C5	H11	108.965
H9	C5	H13	108.131	H10	C4	H12	107.979
H11	C5	H13	107.979

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

using model chemistry: M06-2X/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	-0.004
2	N	-0.750
3	H	0.124
4	C	-0.466
5	C	-0.466
6	H	0.309
7	H	0.309
8	H	0.170
9	H	0.170
10	H	0.154
11	H	0.154
12	H	0.149
13	H	0.149

	x	y	z	Total
	1.007	0.944	0.000	1.380
CHELPG
AIM
ESP

	x	y	z
x	5.608	-0.478	0.000
y	-0.478	5.909	0.000
z	0.000	0.000	6.304

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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