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	hartrees
Energy at 0K	-213.766508
Energy at 298.15K	-213.779203
HF Energy	-213.766508
Nuclear repulsion energy	199.679603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3371	1.54
2	A'	3159	3009	48.66
3	A'	3135	2987	84.27
4	A'	3128	2980	1.33
5	A'	3059	2914	5.49
6	A'	3047	2902	33.74
7	A'	1671	1592	43.44
8	A'	1525	1453	11.31
9	A'	1507	1435	4.13
10	A'	1491	1421	0.27
11	A'	1435	1367	8.00
12	A'	1408	1341	21.96
13	A'	1292	1231	21.41
14	A'	1256	1196	31.75
15	A'	1060	1010	5.76
16	A'	970	924	3.02
17	A'	923	879	0.17
18	A'	858	817	156.80
19	A'	760	724	0.92
20	A'	458	436	10.11
21	A'	428	407	0.06
22	A'	346	329	1.46
23	A'	251	239	0.03
24	A"	3634	3462	0.11
25	A"	3155	3005	1.34
26	A"	3132	2983	52.92
27	A"	3127	2979	0.97
28	A"	3053	2908	53.36
29	A"	1515	1443	8.07
30	A"	1491	1420	0.00
31	A"	1483	1412	0.18
32	A"	1414	1347	20.32
33	A"	1357	1293	1.24
34	A"	1130	1077	1.41
35	A"	1015	967	1.05
36	A"	965	919	0.03
37	A"	946	901	0.24
38	A"	462	440	6.45
39	A"	351	335	4.51
40	A"	290	276	29.01
41	A"	280	266	10.28
42	A"	178	170	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.014	0.000
N2	-0.544	1.385	0.000
C3	1.527	-0.018	0.000
C4	-0.544	-0.686	1.254
C5	-0.544	-0.686	-1.254
H6	-0.227	1.897	-0.819
H7	-0.227	1.897	0.819
H8	1.908	-1.046	0.000
H9	1.923	0.489	-0.887
H10	1.923	0.489	0.887
H11	-0.186	-0.185	2.161
H12	-0.186	-0.185	-2.161
H13	-1.637	-0.668	1.263
H14	-0.207	-1.727	1.293
H15	-1.637	-0.668	-1.263
H16	-0.207	-1.727	-1.293

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4702	1.5391	1.5319	1.5319	2.0641	2.0641	2.1929	2.1815	2.1815	2.1776	2.1776	2.1684	2.1777	2.1684	2.1777
N2	1.4702		2.5009	2.4216	2.4216	1.0165	1.0165	3.4521	2.7705	2.7705	2.6954	2.6954	2.6470	3.3870	2.6470	3.3870
C3	1.5391	2.5009		2.5112	2.5112	2.7224	2.7224	1.0960	1.0963	1.0963	2.7627	2.7627	3.4682	2.7563	3.4682	2.7563
C4	1.5319	2.4216	2.5112		2.5085	3.3275	2.6386	2.7769	3.4719	2.7575	1.0966	3.4708	1.0938	1.0949	2.7446	2.7720
C5	1.5319	2.4216	2.5112	2.5085		2.6386	3.3275	2.7769	2.7575	3.4719	3.4708	1.0966	2.7446	2.7720	1.0938	1.0949
H6	2.0641	1.0165	2.7224	3.3275	2.6386		1.6382	3.7262	2.5708	3.0848	3.6359	2.4774	3.5921	4.1945	2.9605	3.6550
H7	2.0641	1.0165	2.7224	2.6386	3.3275	1.6382		3.7262	3.0848	2.5708	2.4774	3.6359	2.9605	3.6550	3.5921	4.1945
H8	2.1929	3.4521	1.0960	2.7769	2.7769	3.7262	3.7262		1.7729	1.7729	3.1297	3.1297	3.7821	2.5702	3.7821	2.5702
H9	2.1815	2.7705	1.0963	3.4719	2.7575	2.5708	3.0848	1.7729		1.7742	3.7680	2.5550	4.3176	3.7686	3.7629	3.1009
H10	2.1815	2.7705	1.0963	2.7575	3.4719	3.0848	2.5708	1.7729	1.7742		2.5550	3.7680	3.7629	3.1009	4.3176	3.7686
H11	2.1776	2.6954	2.7627	1.0966	3.4708	3.6359	2.4774	3.1297	3.7680	2.5550		4.3230	1.7740	1.7704	3.7506	3.7829
H12	2.1776	2.6954	2.7627	3.4708	1.0966	2.4774	3.6359	3.1297	2.5550	3.7680	4.3230		3.7506	3.7829	1.7740	1.7704
H13	2.1684	2.6470	3.4682	1.0938	2.7446	3.5921	2.9605	3.7821	4.3176	3.7629	1.7740	3.7506		1.7804	2.5260	3.1145
H14	2.1777	3.3870	2.7563	1.0949	2.7720	4.1945	3.6550	2.5702	3.7686	3.1009	1.7704	3.7829	1.7804		3.1145	2.5852
H15	2.1684	2.6470	3.4682	2.7446	1.0938	2.9605	3.5921	3.7821	3.7629	4.3176	3.7506	1.7740	2.5260	3.1145		1.7804
H16	2.1777	3.3870	2.7563	2.7720	1.0949	3.6550	4.1945	2.5702	3.1009	3.7686	3.7829	1.7704	3.1145	2.5852	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.898	C1	N2	H7	110.898
C1	C3	H8	111.547	C1	C3	H9	110.622
C1	C3	H10	110.622	C1	C4	H11	110.795
C1	C4	H13	110.232	C1	C4	H14	110.902
C1	C5	H12	110.795	C1	C5	H15	110.232
N2	C1	C3	112.396	N2	C1	C4	107.520
N2	C1	C5	107.520	C3	C1	C4	109.713
C3	C1	C5	109.713	C4	C1	C5	109.922
H6	N2	H7	107.386	H8	C3	H9	107.939
H8	C3	H10	107.939	H9	C3	H10	108.040
H11	C4	H13	108.179	H11	C4	H14	107.774
H12	C5	H15	108.179	H13	C4	H14	108.871

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.061
2	N	-0.586
3	C	-0.479
4	C	-0.486
5	C	-0.486
6	H	0.288
7	H	0.288
8	H	0.154
9	H	0.150
10	H	0.150
11	H	0.146
12	H	0.146
13	H	0.173
14	H	0.154
15	H	0.173
16	H	0.154

	x	y	z	Total
	1.325	-0.006	0.000	1.325
CHELPG
AIM
ESP

	x	y	z
x	8.658	0.015	0.000
y	0.015	8.491	0.000
z	0.000	0.000	8.610

<r²>	130.209
(<r²>)^1/2	11.411

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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