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	hartrees
Energy at 0K	-212.411312
Energy at 298.15K	-212.424384
HF Energy	-212.411312
Nuclear repulsion energy	200.700925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3369	0.36
2	A'	3239	2936	74.53
3	A'	3218	2917	116.21
4	A'	3206	2906	1.15
5	A'	3163	2867	4.82
6	A'	3147	2853	30.62
7	A'	1791	1624	35.58
8	A'	1633	1480	6.94
9	A'	1616	1465	2.51
10	A'	1600	1451	0.05
11	A'	1552	1406	4.97
12	A'	1524	1382	12.44
13	A'	1383	1254	21.84
14	A'	1350	1223	33.55
15	A'	1145	1038	9.15
16	A'	1025	929	5.14
17	A'	983	891	2.41
18	A'	940	852	151.24
19	A'	787	713	1.01
20	A'	481	436	8.15
21	A'	450	408	0.05
22	A'	360	326	1.20
23	A'	292	265	0.01
24	A"	3794	3439	0.30
25	A"	3231	2929	1.86
26	A"	3211	2910	57.54
27	A"	3203	2903	14.32
28	A"	3154	2859	57.18
29	A"	1624	1472	4.00
30	A"	1604	1454	0.00
31	A"	1596	1446	0.01
32	A"	1531	1387	11.67
33	A"	1457	1320	3.30
34	A"	1219	1105	0.95
35	A"	1092	989	1.14
36	A"	1036	939	0.00
37	A"	997	904	0.01
38	A"	481	436	5.52
39	A"	368	334	4.43
40	A"	306	278	9.57
41	A"	287	260	23.73
42	A"	220	199	5.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.014	0.000
N2	-0.541	1.378	0.000
C3	1.520	-0.009	0.000
C4	-0.541	-0.687	1.251
C5	-0.541	-0.687	-1.251
H6	-0.228	1.884	-0.803
H7	-0.228	1.884	0.803
H8	1.902	-1.024	0.000
H9	1.912	0.495	-0.877
H10	1.912	0.495	0.877
H11	-0.197	-0.184	2.149
H12	-0.197	-0.184	-2.149
H13	-1.623	-0.683	1.258
H14	-0.197	-1.714	1.296
H15	-1.623	-0.683	-1.258
H16	-0.197	-1.714	-1.296

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4632	1.5333	1.5281	1.5281	2.0464	2.0464	2.1783	2.1697	2.1697	2.1663	2.1663	2.1586	2.1678	2.1586	2.1678
N2	1.4632		2.4841	2.4151	2.4151	0.9991	0.9991	3.4261	2.7506	2.7506	2.6793	2.6793	2.6465	3.3708	2.6465	3.3708
C3	1.5333	2.4841		2.5044	2.5044	2.6982	2.6982	1.0844	1.0850	1.0850	2.7566	2.7566	3.4518	2.7453	3.4518	2.7453
C4	1.5281	2.4151	2.5044		2.5025	3.3057	2.6284	2.7652	3.4560	2.7484	1.0854	3.4548	1.0822	1.0837	2.7328	2.7682
C5	1.5281	2.4151	2.5044	2.5025		2.6284	3.3057	2.7652	2.7484	3.4560	3.4548	1.0854	2.7328	2.7682	1.0822	1.0837
H6	2.0464	0.9991	2.6982	3.3057	2.6284		1.6059	3.6924	2.5518	3.0544	3.6044	2.4675	3.5754	4.1656	2.9568	3.6316
H7	2.0464	0.9991	2.6982	2.6284	3.3057	1.6059		3.6924	3.0544	2.5518	2.4675	3.6044	2.9568	3.6316	3.5754	4.1656
H8	2.1783	3.4261	1.0844	2.7652	2.7652	3.6924	3.6924		1.7539	1.7539	3.1198	3.1198	3.7583	2.5621	3.7583	2.5621
H9	2.1697	2.7506	1.0850	3.4560	2.7484	2.5518	3.0544	1.7539		1.7545	3.7511	2.5551	4.2946	3.7488	3.7455	3.0829
H10	2.1697	2.7506	1.0850	2.7484	3.4560	3.0544	2.5518	1.7539	1.7545		2.5551	3.7511	3.7455	3.0829	4.2946	3.7488
H11	2.1663	2.6793	2.7566	1.0854	3.4548	3.6044	2.4675	3.1198	3.7511	2.5551		4.2988	1.7539	1.7519	3.7273	3.7703
H12	2.1663	2.6793	2.7566	3.4548	1.0854	2.4675	3.6044	3.1198	2.5551	3.7511	4.2988		3.7273	3.7703	1.7539	1.7519
H13	2.1586	2.6465	3.4518	1.0822	2.7328	3.5754	2.9568	3.7583	4.2946	3.7455	1.7539	3.7273		1.7598	2.5162	3.1018
H14	2.1678	3.3708	2.7453	1.0837	2.7682	4.1656	3.6316	2.5621	3.7488	3.0829	1.7519	3.7703	1.7598		3.1018	2.5927
H15	2.1586	2.6465	3.4518	2.7328	1.0822	2.9568	3.5754	3.7583	3.7455	4.2946	3.7273	1.7539	2.5162	3.1018		1.7598
H16	2.1678	3.3708	2.7453	2.7682	1.0837	3.6316	4.1656	2.5621	3.0829	3.7488	3.7703	1.7519	3.1018	2.5927	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.023	C1	N2	H7	111.023
C1	C3	H8	111.484	C1	C3	H9	110.766
C1	C3	H10	110.766	C1	C4	H11	110.831
C1	C4	H13	110.408	C1	C4	H14	111.054
C1	C5	H12	110.831	C1	C5	H15	110.408
N2	C1	C3	111.974	N2	C1	C4	107.659
N2	C1	C5	107.659	C3	C1	C4	109.782
C3	C1	C5	109.782	C4	C1	C5	109.933
H6	N2	H7	106.974	H8	C3	H9	107.890
H8	C3	H10	107.890	H9	C3	H10	107.902
H11	C4	H13	108.024	H11	C4	H14	107.738
H12	C5	H15	108.024	H13	C4	H14	108.681

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

using model chemistry: HF/Def2TZVPP

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	0.410
2	N	-0.446
3	C	-0.245
4	C	-0.232
5	C	-0.232
6	H	0.127
7	H	0.127
8	H	0.047
9	H	0.052
10	H	0.052
11	H	0.048
12	H	0.048
13	H	0.073
14	H	0.049
15	H	0.073
16	H	0.049

	x	y	z	Total
	1.199	0.071	0.000	1.201
CHELPG
AIM
ESP

	x	y	z
x	8.118	0.069	0.000
y	0.069	8.180	0.000
z	0.000	0.000	8.338

<r²>	129.294
(<r²>)^1/2	11.371

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

using model chemistry: HF/Def2TZVPP

States and conformations

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