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	hartrees
Energy at 0K	-213.751467
Energy at 298.15K	-213.764039
HF Energy	-213.751467
Nuclear repulsion energy	199.112797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3349	4.84
2	A'	3067	3023	58.56
3	A'	3045	3001	84.61
4	A'	3031	2987	12.35
5	A'	2979	2936	3.84
6	A'	2960	2917	34.58
7	A'	1631	1607	29.60
8	A'	1490	1468	8.21
9	A'	1472	1451	2.98
10	A'	1455	1434	0.09
11	A'	1398	1378	4.36
12	A'	1365	1345	10.67
13	A'	1243	1225	18.48
14	A'	1207	1190	31.14
15	A'	1035	1020	7.95
16	A'	928	914	8.10
17	A'	888	875	1.38
18	A'	849	837	131.55
19	A'	727	717	2.09
20	A'	443	437	8.53
21	A'	412	406	0.11
22	A'	332	327	1.23
23	A'	257	253	0.00
24	A"	3484	3434	1.47
25	A"	3062	3018	0.61
26	A"	3041	2997	43.41
27	A"	3034	2991	15.71
28	A"	2972	2929	53.94
29	A"	1481	1460	5.48
30	A"	1461	1440	0.00
31	A"	1451	1430	0.00
32	A"	1372	1352	11.51
33	A"	1326	1307	2.75
34	A"	1107	1091	2.17
35	A"	994	980	1.42
36	A"	943	929	0.01
37	A"	910	897	0.05
38	A"	447	440	7.25
39	A"	341	336	5.71
40	A"	280	276	16.95
41	A"	271	267	14.84
42	A"	201	198	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.012	0.000
N2	-0.547	1.394	0.000
C3	1.530	-0.022	0.000
C4	-0.547	-0.687	1.258
C5	-0.547	-0.687	-1.258
H6	-0.194	1.893	-0.815
H7	-0.194	1.893	0.815
H8	1.912	-1.051	0.000
H9	1.925	0.487	-0.888
H10	1.925	0.487	0.888
H11	-0.189	-0.182	2.165
H12	-0.189	-0.182	-2.165
H13	-1.642	-0.670	1.267
H14	-0.209	-1.729	1.298
H15	-1.642	-0.670	-1.267
H16	-0.209	-1.729	-1.298

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4812	1.5433	1.5352	1.5352	2.0582	2.0582	2.1993	2.1847	2.1847	2.1804	2.1804	2.1733	2.1804	2.1733	2.1804
N2	1.4812		2.5132	2.4315	2.4315	1.0193	1.0193	3.4674	2.7790	2.7790	2.7013	2.7013	2.6572	3.3983	2.6572	3.3983
C3	1.5433	2.5132		2.5178	2.5178	2.7022	2.7022	1.0977	1.0975	1.0975	2.7685	2.7685	3.4763	2.7608	3.4763	2.7608
C4	1.5352	2.4315	2.5178		2.5162	3.3289	2.6419	2.7865	3.4785	2.7622	1.0979	3.4783	1.0948	1.0958	2.7526	2.7812
C5	1.5352	2.4315	2.5178	2.5162		2.6419	3.3289	2.7865	2.7622	3.4785	3.4783	1.0979	2.7526	2.7812	1.0948	1.0958
H6	2.0582	1.0193	2.7022	3.3289	2.6419		1.6302	3.7103	2.5441	3.0607	3.6313	2.4756	3.6057	4.1935	2.9781	3.6541
H7	2.0582	1.0193	2.7022	2.6419	3.3289	1.6302		3.7103	3.0607	2.5441	2.4756	3.6313	2.9781	3.6541	3.6057	4.1935
H8	2.1993	3.4674	1.0977	2.7865	2.7865	3.7103	3.7103		1.7761	1.7761	3.1392	3.1392	3.7927	2.5778	3.7927	2.5778
H9	2.1847	2.7790	1.0975	3.4785	2.7622	2.5441	3.0607	1.7761		1.7764	3.7732	2.5587	4.3255	3.7745	3.7692	3.1039
H10	2.1847	2.7790	1.0975	2.7622	3.4785	3.0607	2.5441	1.7761	1.7764		2.5587	3.7732	3.7692	3.1039	4.3255	3.7745
H11	2.1804	2.7013	2.7685	1.0979	3.4783	3.6313	2.4756	3.1392	3.7732	2.5587		4.3293	1.7760	1.7727	3.7587	3.7927
H12	2.1804	2.7013	2.7685	3.4783	1.0979	2.4756	3.6313	3.1392	2.5587	3.7732	4.3293		3.7587	3.7927	1.7760	1.7727
H13	2.1733	2.6572	3.4763	1.0948	2.7526	3.6057	2.9781	3.7927	4.3255	3.7692	1.7760	3.7587		1.7823	2.5348	3.1239
H14	2.1804	3.3983	2.7608	1.0958	2.7812	4.1935	3.6541	2.5778	3.7745	3.1039	1.7727	3.7927	1.7823		3.1239	2.5967
H15	2.1733	2.6572	3.4763	2.7526	1.0948	2.9781	3.6057	3.7927	3.7692	4.3255	3.7587	1.7760	2.5348	3.1239		1.7823
H16	2.1804	3.3983	2.7608	2.7812	1.0958	3.6541	4.1935	2.5778	3.1039	3.7745	3.7927	1.7727	3.1239	2.5967	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.409	C1	N2	H7	109.409
C1	C3	H8	111.653	C1	C3	H9	110.500
C1	C3	H10	110.500	C1	C4	H11	110.710
C1	C4	H13	110.327	C1	C4	H14	110.825
C1	C5	H12	110.710	C1	C5	H15	110.327
N2	C1	C3	112.381	N2	C1	C4	107.421
N2	C1	C5	107.421	C3	C1	C4	109.744
C3	C1	C5	109.744	C4	C1	C5	110.072
H6	N2	H7	106.199	H8	C3	H9	108.008
H8	C3	H10	108.008	H9	C3	H10	108.048
H11	C4	H13	108.182	H11	C4	H14	107.820
H12	C5	H15	108.182	H13	C4	H14	108.891

All results from a given calculation for C(CH₃)₃NH₂ (2-Propanamine, 2-methyl-)

using model chemistry: B97D3/TZVP

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	0.071
2	N	-0.388
3	C	-0.335
4	C	-0.338
5	C	-0.338
6	H	0.184
7	H	0.184
8	H	0.101
9	H	0.103
10	H	0.103
11	H	0.100
12	H	0.100
13	H	0.124
14	H	0.104
15	H	0.124
16	H	0.104

	x	y	z	Total
	1.228	0.037	0.000	1.229
CHELPG
AIM
ESP

	x	y	z
x	8.901	0.073	0.000
y	0.073	8.914	0.000
z	0.000	0.000	9.076

<r²>	130.863
(<r²>)^1/2	11.440

All results from a given calculation for C(CH3)3NH2 (2-Propanamine, 2-methyl-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C(CH₃)₃NH₂ (2-Propanamine, 2-methyl-)