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	hartrees
Energy at 0K	-174.487274
Energy at 298.15K	-174.497757
Nuclear repulsion energy	135.195868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3307	4.01
2	A'	3128	2996	61.51
3	A'	3107	2976	54.25
4	A'	3045	2917	3.42
5	A'	2926	2803	89.48
6	A'	1696	1625	29.97
7	A'	1540	1475	4.33
8	A'	1526	1462	3.54
9	A'	1444	1384	10.81
10	A'	1397	1338	23.09
11	A'	1218	1167	5.34
12	A'	1173	1124	20.55
13	A'	1008	965	6.34
14	A'	881	844	127.76
15	A'	823	789	2.33
16	A'	476	456	11.45
17	A'	365	349	0.12
18	A'	268	256	0.22
19	A"	3536	3388	2.10
20	A"	3122	2990	0.31
21	A"	3104	2974	20.62
22	A"	3040	2913	45.87
23	A"	1520	1456	0.05
24	A"	1517	1453	0.38
25	A"	1439	1378	15.15
26	A"	1411	1352	0.64
27	A"	1283	1229	0.03
28	A"	1045	1001	1.49
29	A"	972	932	0.22
30	A"	942	902	0.24
31	A"	404	387	6.55
32	A"	301	288	40.31
33	A"	222	212	6.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.218	0.000
N2	-0.917	1.058	0.000
H3	1.223	0.818	0.000
C4	0.292	-0.643	1.265
C5	0.292	-0.643	-1.265
H6	-0.906	1.672	-0.814
H7	-0.906	1.672	0.814
H8	-0.605	-1.271	1.296
H9	-0.605	-1.271	-1.296
H10	1.177	-1.289	1.300
H11	1.177	-1.289	-1.300
H12	0.299	-0.019	2.169
H13	0.299	-0.019	-2.169

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4719	1.1072	1.5306	1.5306	2.0526	2.0526	2.1686	2.1686	2.1782	2.1782	2.1816	2.1816
N2	1.4719		2.1528	2.4403	2.4403	1.0199	1.0199	2.6835	2.6835	3.4030	3.4030	2.7094	2.7094
H3	1.1072	2.1528		2.1452	2.1452	2.4341	2.4341	3.0636	3.0636	2.4765	2.4765	2.5016	2.5016
C4	1.5306	2.4403	2.1452		2.5309	3.3346	2.6455	1.0957	2.7857	1.0959	2.7898	1.0975	3.4902
C5	1.5306	2.4403	2.1452	2.5309		2.6455	3.3346	2.7857	1.0957	2.7898	1.0959	3.4902	1.0975
H6	2.0526	1.0199	2.4341	3.3346	2.6455		1.6283	3.6340	2.9976	4.1925	3.6527	3.6346	2.4795
H7	2.0526	1.0199	2.4341	2.6455	3.3346	1.6283		2.9976	3.6340	3.6527	4.1925	2.4795	3.6346
H8	2.1686	2.6835	3.0636	1.0957	2.7857	3.6340	2.9976		2.5917	1.7816	3.1487	1.7736	3.7930
H9	2.1686	2.6835	3.0636	2.7857	1.0957	2.9976	3.6340	2.5917		3.1487	1.7816	3.7930	1.7736
H10	2.1782	3.4030	2.4765	1.0959	2.7898	4.1925	3.6527	1.7816	3.1487		2.6006	1.7710	3.7968
H11	2.1782	3.4030	2.4765	2.7898	1.0959	3.6527	4.1925	3.1487	1.7816	2.6006		3.7968	1.7710
H12	2.1816	2.7094	2.5016	1.0975	3.4902	3.6346	2.4795	1.7736	3.7930	1.7710	3.7968		4.3372
H13	2.1816	2.7094	2.5016	3.4902	1.0975	2.4795	3.6346	3.7930	1.7736	3.7968	1.7710	4.3372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.585	C1	N2	H7	109.585
C1	C4	H8	110.221	C1	C4	H10	110.974
C1	C4	H12	111.148	C1	C5	H9	110.221
C1	C5	H11	110.974	C1	C5	H13	111.148
N2	C1	H3	112.405	N2	C1	C4	108.715
N2	C1	C5	108.715	H3	C1	C4	107.753
H3	C1	C5	107.753	C4	C1	C5	111.534
H6	N2	H7	105.937	H8	C4	H10	108.768
H8	C4	H12	107.934	H9	C5	H11	108.768
H9	C5	H13	107.934	H10	C4	H12	107.690
H11	C5	H13	107.690

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

using model chemistry: B3LYPultrafine/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	0.044
2	N	-0.713
3	H	0.103
4	C	-0.433
5	C	-0.433
6	H	0.290
7	H	0.290
8	H	0.155
9	H	0.155
10	H	0.138
11	H	0.138
12	H	0.133
13	H	0.133

	x	y	z	Total
	0.994	0.917	0.000	1.352
CHELPG
AIM
ESP

	x	y	z
x	5.595	-0.496	0.000
y	-0.496	5.979	0.000
z	0.000	0.000	6.366

<r²>	93.564
(<r²>)^1/2	9.673

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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