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	hartrees
Energy at 0K	-174.446916
Energy at 298.15K	-174.457329
Nuclear repulsion energy	136.410468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3370	0.64
2	A'	3138	3004	54.54
3	A'	3122	2988	46.62
4	A'	3053	2922	5.71
5	A'	2959	2832	71.13
6	A'	1654	1583	32.12
7	A'	1506	1442	6.32
8	A'	1492	1428	6.12
9	A'	1411	1350	16.51
10	A'	1374	1315	16.97
11	A'	1207	1155	6.72
12	A'	1164	1114	17.03
13	A'	1003	960	3.20
14	A'	851	815	109.42
15	A'	832	796	14.87
16	A'	463	443	10.22
17	A'	348	333	0.08
18	A'	256	245	0.23
19	A"	3604	3450	0.01
20	A"	3134	2999	0.03
21	A"	3120	2986	20.28
22	A"	3049	2919	42.13
23	A"	1488	1424	0.08
24	A"	1483	1419	0.42
25	A"	1417	1356	17.05
26	A"	1383	1324	0.71
27	A"	1268	1213	0.06
28	A"	1046	1001	0.88
29	A"	963	922	0.38
30	A"	926	886	0.30
31	A"	398	381	8.16
32	A"	273	261	27.91
33	A"	211	202	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.218	0.000
N2	-0.909	1.046	0.000
H3	1.211	0.820	0.000
C4	0.292	-0.637	1.252
C5	0.292	-0.637	-1.252
H6	-0.919	1.650	-0.810
H7	-0.919	1.650	0.810
H8	-0.599	-1.261	1.275
H9	-0.599	-1.261	-1.275
H10	1.171	-1.278	1.286
H11	1.171	-1.278	-1.286
H12	0.294	-0.019	2.149
H13	0.294	-0.019	-2.149

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4591	1.0984	1.5157	1.5157	2.0428	2.0428	2.1469	2.1469	2.1598	2.1598	2.1625	2.1625
N2	1.4591		2.1323	2.4170	2.4170	1.0105	1.0105	2.6546	2.6546	3.3738	3.3738	2.6840	2.6840
H3	1.0984	2.1323		2.1290	2.1290	2.4252	2.4252	3.0388	3.0388	2.4612	2.4612	2.4829	2.4829
C4	1.5157	2.4170	2.1290		2.5031	3.3086	2.6250	1.0888	2.7507	1.0883	2.7609	1.0897	3.4566
C5	1.5157	2.4170	2.1290	2.5031		2.6250	3.3086	2.7507	1.0888	2.7609	1.0883	3.4566	1.0897
H6	2.0428	1.0105	2.4252	3.3086	2.6250		1.6203	3.5954	2.9659	4.1635	3.6286	3.6080	2.4601
H7	2.0428	1.0105	2.4252	2.6250	3.3086	1.6203		2.9659	3.5954	3.6286	4.1635	2.4601	3.6080
H8	2.1469	2.6546	3.0388	1.0888	2.7507	3.5954	2.9659		2.5493	1.7699	3.1128	1.7627	3.7505
H9	2.1469	2.6546	3.0388	2.7507	1.0888	2.9659	3.5954	2.5493		3.1128	1.7699	3.7505	1.7627
H10	2.1598	3.3738	2.4612	1.0883	2.7609	4.1635	3.6286	1.7699	3.1128		2.5721	1.7602	3.7624
H11	2.1598	3.3738	2.4612	2.7609	1.0883	3.6286	4.1635	3.1128	1.7699	2.5721		3.7624	1.7602
H12	2.1625	2.6840	2.4829	1.0897	3.4566	3.6080	2.4601	1.7627	3.7505	1.7602	3.7624		4.2989
H13	2.1625	2.6840	2.4829	3.4566	1.0897	2.4601	3.6080	3.7505	1.7627	3.7624	1.7602	4.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.298	C1	N2	H7	110.298
C1	C4	H8	109.953	C1	C4	H10	111.015
C1	C4	H12	111.147	C1	C5	H9	109.953
C1	C5	H11	111.015	C1	C5	H13	111.147
N2	C1	H3	112.206	N2	C1	C4	108.668
N2	C1	C5	108.668	H3	C1	C4	108.000
H3	C1	C5	108.000	C4	C1	C5	111.327
H6	N2	H7	106.584	H8	C4	H10	108.777
H8	C4	H12	108.021	H9	C5	H11	108.777
H9	C5	H13	108.021	H10	C4	H12	107.832
H11	C5	H13	107.832

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

using model chemistry: B1B95/cc-pVTZ

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	-0.003
2	N	-0.345
3	H	0.095
4	C	-0.346
5	C	-0.346
6	H	0.139
7	H	0.139
8	H	0.120
9	H	0.120
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107

	x	y	z	Total
	0.901	0.847	0.000	1.237
CHELPG
AIM
ESP

	x	y	z
x	6.512	-0.445	0.000
y	-0.445	6.923	0.000
z	0.000	0.000	7.358

<r²>	92.297
(<r²>)^1/2	9.607

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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