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	hartrees
Energy at 0K	-212.395394
Energy at 298.15K	-212.408087
HF Energy	-212.395394
Nuclear repulsion energy	199.343340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3284	4.35
2	A'	3165	3049	34.26
3	A'	3137	3022	60.04
4	A'	3127	3013	1.59
5	A'	3063	2951	2.27
6	A'	3048	2936	20.15
7	A'	1715	1652	25.81
8	A'	1576	1519	12.38
9	A'	1554	1497	4.81
10	A'	1540	1484	0.18
11	A'	1461	1407	8.09
12	A'	1433	1380	20.29
13	A'	1313	1265	24.93
14	A'	1268	1221	31.58
15	A'	1080	1040	3.49
16	A'	975	939	2.19
17	A'	934	899	0.10
18	A'	763	735	119.34
19	A'	740	713	85.01
20	A'	437	421	12.37
21	A'	403	388	0.13
22	A'	340	327	2.11
23	A'	265	256	0.04
24	A"	3513	3384	1.55
25	A"	3160	3044	0.60
26	A"	3131	3017	32.16
27	A"	3125	3011	8.11
28	A"	3057	2945	34.93
29	A"	1564	1507	9.45
30	A"	1546	1489	0.29
31	A"	1533	1477	0.20
32	A"	1435	1382	23.36
33	A"	1384	1333	4.75
34	A"	1151	1109	3.18
35	A"	1040	1002	1.07
36	A"	995	958	0.03
37	A"	955	920	0.60
38	A"	440	424	6.94
39	A"	346	334	6.65
40	A"	293	282	32.89
41	A"	283	272	11.38
42	A"	220	212	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.010	0.000
N2	-0.546	1.389	0.000
C3	1.534	-0.028	0.000
C4	-0.546	-0.685	1.254
C5	-0.546	-0.685	-1.254
H6	-0.241	1.900	-0.835
H7	-0.241	1.900	0.835
H8	1.905	-1.060	0.000
H9	1.924	0.481	-0.891
H10	1.924	0.481	0.891
H11	-0.162	-0.193	2.158
H12	-0.162	-0.193	-2.158
H13	-1.638	-0.620	1.258
H14	-0.238	-1.736	1.275
H15	-1.638	-0.620	-1.258
H16	-0.238	-1.736	-1.275

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4810	1.5406	1.5319	1.5319	2.0793	2.0793	2.1902	2.1771	2.1771	2.1730	2.1730	2.1549	2.1745	2.1549	2.1745
N2	1.4810		2.5165	2.4237	2.4237	1.0251	1.0251	3.4647	2.7777	2.7777	2.7032	2.7032	2.6104	3.3894	2.6104	3.3894
C3	1.5406	2.5165		2.5160	2.5160	2.7500	2.7500	1.0968	1.0975	1.0975	2.7496	2.7496	3.4636	2.7722	3.4636	2.7722
C4	1.5319	2.4237	2.5160		2.5082	3.3372	2.6358	2.7785	3.4725	2.7549	1.0980	3.4685	1.0942	1.0956	2.7405	2.7564
C5	1.5319	2.4237	2.5160	2.5082		2.6358	3.3372	2.7785	2.7549	3.4725	3.4685	1.0980	2.7405	2.7564	1.0942	1.0956
H6	2.0793	1.0251	2.7500	3.3372	2.6358		1.6703	3.7498	2.5885	3.1107	3.6530	2.4770	3.5614	4.2038	2.9120	3.6622
H7	2.0793	1.0251	2.7500	2.6358	3.3372	1.6703		3.7498	3.1107	2.5885	2.4770	3.6530	2.9120	3.6622	3.5614	4.2038
H8	2.1902	3.4647	1.0968	2.7785	2.7785	3.7498	3.7498		1.7801	1.7801	3.1113	3.1113	3.7856	2.5839	3.7856	2.5839
H9	2.1771	2.7777	1.0975	3.4725	2.7549	2.5885	3.1107	1.7801		1.7818	3.7550	2.5319	4.3032	3.7790	3.7461	3.1204
H10	2.1771	2.7777	1.0975	2.7549	3.4725	3.1107	2.5885	1.7801	1.7818		2.5319	3.7550	3.7461	3.1204	4.3032	3.7790
H11	2.1730	2.7032	2.7496	1.0980	3.4685	3.6530	2.4770	3.1113	3.7550	2.5319		4.3157	1.7803	1.7790	3.7458	3.7646
H12	2.1730	2.7032	2.7496	3.4685	1.0980	2.4770	3.6530	3.1113	2.5319	3.7550	4.3157		3.7458	3.7646	1.7803	1.7790
H13	2.1549	2.6104	3.4636	1.0942	2.7405	3.5614	2.9120	3.7856	4.3032	3.7461	1.7803	3.7458		1.7904	2.5168	3.1024
H14	2.1745	3.3894	2.7722	1.0956	2.7564	4.2038	3.6622	2.5839	3.7790	3.1204	1.7790	3.7646	1.7904		3.1024	2.5506
H15	2.1549	2.6104	3.4636	2.7405	1.0942	2.9120	3.5614	3.7856	3.7461	4.3032	3.7458	1.7803	2.5168	3.1024		1.7904
H16	2.1745	3.3894	2.7722	2.7564	1.0956	3.6622	4.2038	2.5839	3.1204	3.7790	3.7646	1.7790	3.1024	2.5506	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.818	C1	N2	H7	110.818
C1	C3	H8	111.174	C1	C3	H9	110.095
C1	C3	H10	110.095	C1	C4	H11	110.347
C1	C4	H13	109.153	C1	C4	H14	110.610
C1	C5	H12	110.347	C1	C5	H15	109.153
N2	C1	C3	112.765	N2	C1	C4	107.097
N2	C1	C5	107.097	C3	C1	C4	109.944
C3	C1	C5	109.944	C4	C1	C5	109.906
H6	N2	H7	109.115	H8	C3	H9	108.438
H8	C3	H10	108.438	H9	C3	H10	108.534
H11	C4	H13	108.611	H11	C4	H14	108.392
H12	C5	H15	108.611	H13	C4	H14	109.695

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

using model chemistry: HSEh1PBE/3-21G

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	-0.038
2	N	-0.663
3	C	-0.577
4	C	-0.557
5	C	-0.557
6	H	0.272
7	H	0.272
8	H	0.203
9	H	0.199
10	H	0.199
11	H	0.196
12	H	0.196
13	H	0.227
14	H	0.201
15	H	0.227
16	H	0.201

	x	y	z	Total
	1.274	0.256	0.000	1.299
CHELPG
AIM
ESP

	x	y	z
x	6.586	-0.011	0.000
y	-0.011	7.125	0.000
z	0.000	0.000	7.196

<r²>	129.847
(<r²>)^1/2	11.395

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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