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	hartrees
Energy at 0K	-213.818885
Energy at 298.15K	-213.831570
HF Energy	-213.818885
Nuclear repulsion energy	200.122537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3365	0.92
2	A'	3148	3006	46.16
3	A'	3126	2985	79.29
4	A'	3118	2978	0.84
5	A'	3054	2917	4.16
6	A'	3042	2905	25.84
7	A'	1666	1591	38.03
8	A'	1521	1453	10.25
9	A'	1504	1436	3.20
10	A'	1487	1421	0.21
11	A'	1433	1368	7.07
12	A'	1405	1341	20.26
13	A'	1291	1233	19.59
14	A'	1254	1198	32.68
15	A'	1062	1014	6.10
16	A'	967	923	1.18
17	A'	921	879	0.29
18	A'	862	823	154.31
19	A'	760	725	1.16
20	A'	456	436	9.70
21	A'	425	406	0.05
22	A'	344	329	1.38
23	A'	251	240	0.02
24	A"	3609	3446	0.01
25	A"	3144	3002	1.33
26	A"	3122	2982	50.68
27	A"	3118	2978	0.70
28	A"	3048	2911	42.80
29	A"	1512	1444	6.72
30	A"	1488	1421	0.00
31	A"	1479	1413	0.18
32	A"	1411	1347	19.00
33	A"	1360	1299	1.36
34	A"	1134	1083	1.80
35	A"	1018	972	1.17
36	A"	968	924	0.02
37	A"	945	902	0.23
38	A"	461	440	6.82
39	A"	352	336	4.83
40	A"	284	272	16.05
41	A"	276	264	20.80
42	A"	181	173	3.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.015	0.000
N2	-0.542	1.384	0.000
C3	1.522	-0.018	0.000
C4	-0.542	-0.685	1.251
C5	-0.542	-0.685	-1.251
H6	-0.220	1.890	-0.816
H7	-0.220	1.890	0.816
H8	1.902	-1.043	0.000
H9	1.916	0.488	-0.885
H10	1.916	0.488	0.885
H11	-0.186	-0.184	2.155
H12	-0.186	-0.184	-2.155
H13	-1.633	-0.669	1.259
H14	-0.204	-1.723	1.289
H15	-1.633	-0.669	-1.259
H16	-0.204	-1.723	-1.289

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4679	1.5350	1.5279	1.5279	2.0559	2.0559	2.1876	2.1747	2.1747	2.1707	2.1707	2.1624	2.1721	2.1624	2.1721
N2	1.4679		2.4950	2.4177	2.4177	1.0133	1.0133	3.4443	2.7621	2.7621	2.6881	2.6881	2.6431	3.3806	2.6431	3.3806
C3	1.5350	2.4950		2.5038	2.5038	2.7093	2.7093	1.0931	1.0933	1.0933	2.7543	2.7543	3.4582	2.7473	3.4582	2.7473
C4	1.5279	2.4177	2.5038		2.5014	3.3181	2.6319	2.7688	3.4616	2.7487	1.0937	3.4606	1.0909	1.0920	2.7364	2.7644
C5	1.5279	2.4177	2.5038	2.5014		2.6319	3.3181	2.7688	2.7487	3.4616	3.4606	1.0937	2.7364	2.7644	1.0909	1.0920
H6	2.0559	1.0133	2.7093	3.3181	2.6319		1.6323	3.7110	2.5557	3.0694	3.6232	2.4685	3.5848	4.1819	2.9565	3.6442
H7	2.0559	1.0133	2.7093	2.6319	3.3181	1.6323		3.7110	3.0694	2.5557	2.4685	3.6232	2.9565	3.6442	3.5848	4.1819
H8	2.1876	3.4443	1.0931	2.7688	2.7688	3.7110	3.7110		1.7687	1.7687	3.1211	3.1211	3.7710	2.5614	3.7710	2.5614
H9	2.1747	2.7621	1.0933	3.4616	2.7487	2.5557	3.0694	1.7687		1.7700	3.7564	2.5461	4.3047	3.7568	3.7516	3.0903
H10	2.1747	2.7621	1.0933	2.7487	3.4616	3.0694	2.5557	1.7687	1.7700		2.5461	3.7564	3.7516	3.0903	4.3047	3.7568
H11	2.1707	2.6881	2.7543	1.0937	3.4606	3.6232	2.4685	3.1211	3.7564	2.5461		4.3095	1.7696	1.7663	3.7392	3.7724
H12	2.1707	2.6881	2.7543	3.4606	1.0937	2.4685	3.6232	3.1211	2.5461	3.7564	4.3095		3.7392	3.7724	1.7696	1.7663
H13	2.1624	2.6431	3.4582	1.0909	2.7364	3.5848	2.9565	3.7710	4.3047	3.7516	1.7696	3.7392		1.7760	2.5178	3.1058
H14	2.1721	3.3806	2.7473	1.0920	2.7644	4.1819	3.6442	2.5614	3.7568	3.0903	1.7663	3.7724	1.7760		3.1058	2.5784
H15	2.1624	2.6431	3.4582	2.7364	1.0909	2.9565	3.5848	3.7710	3.7516	4.3047	3.7392	1.7696	2.5178	3.1058		1.7760
H16	2.1721	3.3806	2.7473	2.7644	1.0920	3.6442	4.1819	2.5614	3.0903	3.7568	3.7724	1.7663	3.1058	2.5784	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.574	C1	N2	H7	110.574
C1	C3	H8	111.581	C1	C3	H9	110.541
C1	C3	H10	110.541	C1	C4	H11	110.706
C1	C4	H13	110.205	C1	C4	H14	110.915
C1	C5	H12	110.706	C1	C5	H15	110.205
N2	C1	C3	112.360	N2	C1	C4	107.602
N2	C1	C5	107.602	C3	C1	C4	109.666
C3	C1	C5	109.666	C4	C1	C5	109.891
H6	N2	H7	107.306	H8	C3	H9	107.986
H8	C3	H10	107.986	H9	C3	H10	108.081
H11	C4	H13	108.205	H11	C4	H14	107.828
H12	C5	H15	108.205	H13	C4	H14	108.897

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

using model chemistry: wB97X-D/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	0.054
2	N	-0.411
3	C	-0.377
4	C	-0.382
5	C	-0.382
6	H	0.198
7	H	0.198
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.114
12	H	0.114
13	H	0.141
14	H	0.119
15	H	0.141
16	H	0.119

	x	y	z	Total
	1.268	0.051	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	8.460	0.068	0.000
y	0.068	8.514	0.000
z	0.000	0.000	8.686

<r²>	129.574
(<r²>)^1/2	11.383

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

using model chemistry: wB97X-D/TZVP

States and conformations

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