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	hartrees
Energy at 0K	-213.696659
Energy at 298.15K	-213.709223
HF Energy	-213.696659
Nuclear repulsion energy	198.641238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3350	6.13
2	A'	3079	3026	60.57
3	A'	3056	3003	88.51
4	A'	3042	2990	13.85
5	A'	2984	2933	5.34
6	A'	2964	2913	44.04
7	A'	1635	1607	34.07
8	A'	1493	1467	9.24
9	A'	1474	1449	3.82
10	A'	1457	1432	0.08
11	A'	1399	1375	4.70
12	A'	1366	1343	11.35
13	A'	1241	1220	19.46
14	A'	1208	1187	32.04
15	A'	1033	1015	7.53
16	A'	928	912	3.52
17	A'	891	875	0.77
18	A'	852	838	140.19
19	A'	729	716	1.67
20	A'	445	437	8.82
21	A'	415	408	0.15
22	A'	333	327	1.33
23	A'	258	254	0.01
24	A"	3504	3444	0.69
25	A"	3074	3021	0.71
26	A"	3052	3000	42.21
27	A"	3045	2993	18.89
28	A"	2977	2926	65.49
29	A"	1483	1457	6.65
30	A"	1463	1437	0.00
31	A"	1453	1428	0.00
32	A"	1373	1350	12.18
33	A"	1322	1300	2.54
34	A"	1104	1085	1.82
35	A"	991	974	1.42
36	A"	940	924	0.01
37	A"	912	897	0.04
38	A"	448	440	7.30
39	A"	341	335	6.04
40	A"	289	284	29.15
41	A"	275	270	4.58
42	A"	198	195	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.012	0.000
N2	-0.549	1.394	0.000
C3	1.534	-0.021	0.000
C4	-0.549	-0.688	1.262
C5	-0.549	-0.688	-1.262
H6	-0.200	1.898	-0.817
H7	-0.200	1.898	0.817
H8	1.917	-1.053	0.000
H9	1.932	0.489	-0.890
H10	1.932	0.489	0.890
H11	-0.189	-0.183	2.171
H12	-0.189	-0.183	-2.171
H13	-1.646	-0.670	1.271
H14	-0.209	-1.732	1.302
H15	-1.646	-0.670	-1.271
H16	-0.209	-1.732	-1.302

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4824	1.5473	1.5394	1.5394	2.0643	2.0643	2.2041	2.1910	2.1910	2.1870	2.1870	2.1791	2.1856	2.1791	2.1856
N2	1.4824		2.5181	2.4348	2.4348	1.0217	1.0217	3.4738	2.7862	2.7862	2.7074	2.7074	2.6611	3.4038	2.6611	3.4038
C3	1.5473	2.5181		2.5251	2.5251	2.7129	2.7129	1.1006	1.1004	1.1004	2.7767	2.7767	3.4859	2.7685	3.4859	2.7685
C4	1.5394	2.4348	2.5251		2.5235	3.3369	2.6475	2.7938	3.4885	2.7704	1.1007	3.4884	1.0976	1.0987	2.7600	2.7887
C5	1.5394	2.4348	2.5251	2.5235		2.6475	3.3369	2.7938	2.7704	3.4885	3.4884	1.1007	2.7600	2.7887	1.0976	1.0987
H6	2.0643	1.0217	2.7129	3.3369	2.6475		1.6349	3.7229	2.5563	3.0735	3.6418	2.4827	3.6124	4.2040	2.9824	3.6630
H7	2.0643	1.0217	2.7129	2.6475	3.3369	1.6349		3.7229	3.0735	2.5563	2.4827	3.6418	2.9824	3.6630	3.6124	4.2040
H8	2.2041	3.4738	1.1006	2.7938	2.7938	3.7229	3.7229		1.7806	1.7806	3.1475	3.1475	3.8024	2.5844	3.8024	2.5844
H9	2.1910	2.7862	1.1004	3.4885	2.7704	2.5563	3.0735	1.7806		1.7810	3.7844	2.5668	4.3375	3.7849	3.7800	3.1127
H10	2.1910	2.7862	1.1004	2.7704	3.4885	3.0735	2.5563	1.7806	1.7810		2.5668	3.7844	3.7800	3.1127	4.3375	3.7849
H11	2.1870	2.7074	2.7767	1.1007	3.4884	3.6418	2.4827	3.1475	3.7844	2.5668		4.3422	1.7809	1.7770	3.7691	3.8029
H12	2.1870	2.7074	2.7767	3.4884	1.1007	2.4827	3.6418	3.1475	2.5668	3.7844	4.3422		3.7691	3.8029	1.7809	1.7770
H13	2.1791	2.6611	3.4859	1.0976	2.7600	3.6124	2.9824	3.8024	4.3375	3.7800	1.7809	3.7691		1.7869	2.5412	3.1319
H14	2.1856	3.4038	2.7685	1.0987	2.7887	4.2040	3.6630	2.5844	3.7849	3.1127	1.7770	3.8029	1.7869		3.1319	2.6034
H15	2.1791	2.6611	3.4859	2.7600	1.0976	2.9824	3.6124	3.8024	3.7800	4.3375	3.7691	1.7809	2.5412	3.1319		1.7869
H16	2.1856	3.4038	2.7685	2.7887	1.0987	3.6630	4.2040	2.5844	3.1127	3.7849	3.8029	1.7770	3.1319	2.6034	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.679	C1	N2	H7	109.679
C1	C3	H8	111.578	C1	C3	H9	110.548
C1	C3	H10	110.548	C1	C4	H11	110.765
C1	C4	H13	110.326	C1	C4	H14	110.774
C1	C5	H12	110.765	C1	C5	H15	110.326
N2	C1	C3	112.413	N2	C1	C4	107.353
N2	C1	C5	107.353	C3	C1	C4	109.782
C3	C1	C5	109.782	C4	C1	C5	110.098
H6	N2	H7	106.280	H8	C3	H9	107.999
H8	C3	H10	107.999	H9	C3	H10	108.042
H11	C4	H13	108.207	H11	C4	H14	107.788
H12	C5	H15	108.207	H13	C4	H14	108.896

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

using model chemistry: B97D3/6-31+G**

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	0.177
2	N	-0.549
3	C	-0.519
4	C	-0.513
5	C	-0.513
6	H	0.279
7	H	0.279
8	H	0.149
9	H	0.147
10	H	0.147
11	H	0.142
12	H	0.142
13	H	0.167
14	H	0.149
15	H	0.167
16	H	0.149

	x	y	z	Total
	1.294	-0.033	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	9.272	0.014	0.000
y	0.014	8.975	0.000
z	0.000	0.000	9.098

<r²>	131.579
(<r²>)^1/2	11.471

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

using model chemistry: B97D3/6-31+G**

States and conformations

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