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	hartrees
Energy at 0K	-213.508016
Energy at 298.15K	-213.520532
Nuclear repulsion energy	192.586368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3492	3444	0.41
2	A	3407	3360	3.18
3	A	3059	3017	41.36
4	A	3057	3016	18.78
5	A	3047	3006	58.88
6	A	3043	3001	10.44
7	A	2996	2955	36.51
8	A	2976	2935	29.31
9	A	2971	2930	12.23
10	A	2966	2926	24.80
11	A	2850	2811	82.28
12	A	1617	1595	25.06
13	A	1480	1460	13.02
14	A	1470	1450	3.39
15	A	1464	1444	1.35
16	A	1456	1436	1.89
17	A	1451	1431	1.22
18	A	1391	1372	11.03
19	A	1371	1353	0.54
20	A	1360	1342	7.99
21	A	1333	1315	1.64
22	A	1309	1291	0.46
23	A	1270	1252	7.38
24	A	1198	1182	0.45
25	A	1164	1148	2.49
26	A	1141	1126	3.50
27	A	1067	1053	8.56
28	A	1063	1049	4.04
29	A	944	931	0.28
30	A	920	908	6.20
31	A	905	893	19.60
32	A	898	886	20.13
33	A	829	818	92.70
34	A	785	774	4.36
35	A	472	466	7.22
36	A	403	397	0.66
37	A	352	347	0.53
38	A	275	272	20.39
39	A	259	255	1.82
40	A	231	227	13.46
41	A	216	213	21.93
42	A	112	111	4.73

Atom	x (Å)	y (Å)	z (Å)
N1	-2.016	-0.026	-0.197
H2	-2.817	-0.603	0.079
H3	-2.127	0.850	0.323
C4	-0.775	-0.689	0.236
H5	-0.652	-0.756	1.344
H6	-0.806	-1.729	-0.134
C7	1.738	-0.790	0.025
H8	1.883	-0.815	1.120
H9	1.682	-1.834	-0.328
H10	2.638	-0.333	-0.418
C11	0.582	1.462	0.110
H12	1.484	1.941	-0.305
H13	-0.286	2.055	-0.222
H14	0.648	1.530	1.212
C15	0.474	-0.001	-0.346
H16	0.356	-0.009	-1.446

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0250	1.0254	1.4712	2.1831	2.0896	3.8365	4.1895	4.1178	4.6689	3.0092	4.0160	2.7064	3.3914	2.4937	2.6801
H2	1.0250		1.6275	2.0491	2.5118	2.3140	4.5583	4.8179	4.6816	5.4838	3.9768	5.0115	3.6826	4.2235	3.3716	3.5695
H3	1.0254	1.6275		2.0499	2.4077	2.9338	4.2087	4.4140	4.7048	4.9650	2.7849	3.8238	2.2665	2.9919	2.8167	3.1670
C4	1.4712	2.0491	2.0499		1.1166	1.1052	2.5238	2.8039	2.7692	3.4936	2.5459	3.5089	2.8243	2.8105	1.5396	2.1380
H5	2.1831	2.5118	2.4077	1.1166		1.7769	2.7299	2.5454	3.0670	3.7560	2.8218	3.8153	3.2384	2.6329	2.1659	3.0591
H6	2.0896	2.3140	2.9338	1.1052	1.7769		2.7165	3.1050	2.4981	3.7275	3.4885	4.3297	3.8210	3.8144	2.1607	2.4557
C7	3.8365	4.5583	4.2087	2.5238	2.7299	2.7165		1.1048	1.1033	1.1025	2.5324	2.7626	3.5000	2.8244	1.5353	2.1641
H8	4.1895	4.8179	4.4140	2.8039	2.5454	3.1050	1.1048		1.7821	1.7795	2.8095	3.1280	3.8391	2.6513	2.1897	3.0927
H9	4.1178	4.6816	4.7048	2.7692	3.0670	2.4981	1.1033	1.7821		1.7818	3.5018	3.7802	4.3597	3.8412	2.1951	2.5177
H10	4.6689	5.4838	4.9650	3.4936	3.7560	3.7275	1.1025	1.7795	1.7818		2.7797	2.5525	3.7802	3.1756	2.1909	2.5242
C11	3.0092	3.9768	2.7849	2.5459	2.8218	3.4885	2.5324	2.8095	3.5018	2.7797		1.1028	1.1024	1.1057	1.5362	2.1531
H12	4.0160	5.0115	3.8238	3.5089	3.8153	4.3297	2.7626	3.1280	3.7802	2.5525	1.1028		1.7754	1.7802	2.1898	2.5252
H13	2.7064	3.6826	2.2665	2.8243	3.2384	3.8210	3.5000	3.8391	4.3597	3.7802	1.1024	1.7754		1.7899	2.1956	2.4840
H14	3.3914	4.2235	2.9919	2.8105	2.6329	3.8144	2.8244	2.6513	3.8412	3.1756	1.1057	1.7802	1.7899		2.1910	3.0850
C15	2.4937	3.3716	2.8167	1.5396	2.1659	2.1607	1.5353	2.1897	2.1951	2.1909	1.5362	2.1898	2.1956	2.1910		1.1067
H16	2.6801	3.5695	3.1670	2.1380	3.0591	2.4557	2.1641	3.0927	2.5177	2.5242	2.1531	2.5252	2.4840	3.0850	1.1067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.350	N1	C4	H6	107.541
N1	C4	C15	111.812	H2	N1	H3	105.072
H2	N1	C4	109.037	H3	N1	C4	109.080
C4	C15	C7	110.325	C4	C15	C11	111.725
C4	C15	H16	106.639	H5	C4	H6	106.205
H5	C4	C15	108.201	H6	C4	C15	108.444
C7	C15	C11	111.073	C7	C15	H16	108.911
H8	C7	H9	107.615	H8	C7	H10	107.449
H8	C7	C15	111.025	H9	C7	H10	107.760
H9	C7	C15	111.545	H10	C7	C15	111.256
C11	C15	H16	108.003	H12	C11	H13	107.240
H12	C11	H14	107.431	H12	C11	C15	111.093
H13	C11	H14	108.306	H13	C11	C15	111.575
H14	C11	C15	111.011

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: PBEPBE/6-31G**

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	N	-0.593
2	H	0.240
3	H	0.240
4	C	-0.094
5	H	0.082
6	H	0.111
7	C	-0.358
8	H	0.113
9	H	0.114
10	H	0.116
11	C	-0.365
12	H	0.118
13	H	0.120
14	H	0.109
15	C	-0.070
16	H	0.117

	x	y	z	Total
	-0.253	-0.144	1.180	1.216
CHELPG
AIM
ESP

	x	y	z
x	8.757	-0.001	-0.026
y	-0.001	7.988	0.021
z	-0.026	0.021	6.835

<r²>	151.139
(<r²>)^1/2	12.294

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)