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	hartrees
Energy at 0K	-213.895462
Energy at 298.15K	-213.908088
HF Energy	-213.895462
Nuclear repulsion energy	199.656055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3361	2.42
2	A'	3104	3003	49.53
3	A'	3083	2983	77.56
4	A'	3072	2972	5.37
5	A'	3026	2928	3.62
6	A'	3010	2912	26.96
7	A'	1651	1598	30.21
8	A'	1514	1465	8.41
9	A'	1498	1449	3.95
10	A'	1483	1434	0.12
11	A'	1425	1378	4.76
12	A'	1394	1349	12.36
13	A'	1266	1225	19.85
14	A'	1235	1195	27.24
15	A'	1053	1019	5.26
16	A'	943	912	2.31
17	A'	907	877	0.03
18	A'	849	821	131.53
19	A'	740	716	1.47
20	A'	448	433	8.06
21	A'	416	403	0.14
22	A'	334	323	1.27
23	A'	257	249	0.01
24	A"	3551	3436	0.01
25	A"	3098	2998	0.55
26	A"	3079	2979	39.57
27	A"	3074	2974	9.40
28	A"	3019	2921	45.90
29	A"	1505	1456	5.95
30	A"	1487	1439	0.00
31	A"	1477	1429	0.00
32	A"	1400	1355	12.14
33	A"	1345	1301	3.18
34	A"	1123	1087	1.21
35	A"	1009	976	1.16
36	A"	960	929	0.01
37	A"	926	896	0.08
38	A"	448	434	5.36
39	A"	344	332	4.50
40	A"	280	270	10.91
41	A"	259	251	17.89
42	A"	202	196	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.013	0.000
N2	-0.544	1.389	0.000
C3	1.528	-0.019	0.000
C4	-0.544	-0.688	1.255
C5	-0.544	-0.688	-1.255
H6	-0.227	1.901	-0.816
H7	-0.227	1.901	0.816
H8	1.910	-1.042	0.000
H9	1.924	0.487	-0.883
H10	1.924	0.487	0.883
H11	-0.195	-0.183	2.159
H12	-0.195	-0.183	-2.159
H13	-1.633	-0.677	1.263
H14	-0.203	-1.723	1.300
H15	-1.633	-0.677	-1.263
H16	-0.203	-1.723	-1.300

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4745	1.5400	1.5331	1.5331	2.0674	2.0674	2.1927	2.1796	2.1796	2.1759	2.1759	2.1679	2.1774	2.1679	2.1774
N2	1.4745		2.5046	2.4263	2.4263	1.0139	1.0139	3.4539	2.7716	2.7716	2.6935	2.6935	2.6549	3.3892	2.6549	3.3892
C3	1.5400	2.5046		2.5128	2.5128	2.7260	2.7260	1.0921	1.0920	1.0920	2.7669	2.7669	3.4669	2.7548	3.4669	2.7548
C4	1.5331	2.4263	2.5128		2.5108	3.3301	2.6447	2.7790	3.4700	2.7580	1.0925	3.4694	1.0896	1.0906	2.7436	2.7782
C5	1.5331	2.4263	2.5128	2.5108		2.6447	3.3301	2.7790	2.7580	3.4700	3.4694	1.0925	2.7436	2.7782	1.0896	1.0906
H6	2.0674	1.0139	2.7260	3.3301	2.6447		1.6310	3.7274	2.5749	3.0840	3.6324	2.4800	3.5976	4.1962	2.9706	3.6560
H7	2.0674	1.0139	2.7260	2.6447	3.3301	1.6310		3.7274	3.0840	2.5749	2.4800	3.6324	2.9706	3.6560	3.5976	4.1962
H8	2.1927	3.4539	1.0921	2.7790	2.7790	3.7274	3.7274		1.7656	1.7656	3.1352	3.1352	3.7792	2.5728	3.7792	2.5728
H9	2.1796	2.7716	1.0920	3.4700	2.7580	2.5749	3.0840	1.7656		1.7661	3.7672	2.5622	4.3141	3.7646	3.7619	3.0952
H10	2.1796	2.7716	1.0920	2.7580	3.4700	3.0840	2.5749	1.7656	1.7661		2.5622	3.7672	3.7619	3.0952	4.3141	3.7646
H11	2.1759	2.6935	2.7669	1.0925	3.4694	3.6324	2.4800	3.1352	3.7672	2.5622		4.3186	1.7658	1.7631	3.7448	3.7866
H12	2.1759	2.6935	2.7669	3.4694	1.0925	2.4800	3.6324	3.1352	2.5622	3.7672	4.3186		3.7448	3.7866	1.7658	1.7631
H13	2.1679	2.6549	3.4669	1.0896	2.7436	3.5976	2.9706	3.7792	4.3141	3.7619	1.7658	3.7448		1.7719	2.5252	3.1155
H14	2.1774	3.3892	2.7548	1.0906	2.7782	4.1962	3.6560	2.5728	3.7646	3.0952	1.7631	3.7866	1.7719		3.1155	2.6004
H15	2.1679	2.6549	3.4669	2.7436	1.0896	2.9706	3.5976	3.7792	3.7619	4.3141	3.7448	1.7658	2.5252	3.1155		1.7719
H16	2.1774	3.3892	2.7548	2.7782	1.0906	3.6560	4.1962	2.5728	3.0952	3.7646	3.7866	1.7631	3.1155	2.6004	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.014	C1	N2	H7	111.014
C1	C3	H8	111.701	C1	C3	H9	110.657
C1	C3	H10	110.657	C1	C4	H11	110.823
C1	C4	H13	110.362	C1	C4	H14	111.059
C1	C5	H12	110.823	C1	C5	H15	110.362
N2	C1	C3	112.356	N2	C1	C4	107.538
N2	C1	C5	107.538	C3	C1	C4	109.705
C3	C1	C5	109.705	C4	C1	C5	109.943
H6	N2	H7	107.096	H8	C3	H9	107.880
H8	C3	H10	107.880	H9	C3	H10	107.922
H11	C4	H13	108.040	H11	C4	H14	107.726
H12	C5	H15	108.040	H13	C4	H14	108.728

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for C(CH3)3NH2 (2-Propanamine, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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