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	hartrees
Energy at 0K	-213.890624
Energy at 298.15K	-213.903264
HF Energy	-213.890624
Nuclear repulsion energy	193.476985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3460	1.71
2	A	3503	3390	0.66
3	A	3085	2985	38.62
4	A	3082	2982	36.09
5	A	3075	2975	63.88
6	A	3069	2969	12.66
7	A	3045	2946	29.43
8	A	3019	2921	37.35
9	A	3013	2915	21.76
10	A	3009	2911	12.35
11	A	2928	2832	65.52
12	A	1659	1605	30.16
13	A	1516	1466	14.82
14	A	1505	1456	3.56
15	A	1504	1455	2.33
16	A	1494	1446	1.91
17	A	1487	1439	1.08
18	A	1430	1384	11.32
19	A	1410	1364	0.49
20	A	1400	1354	6.67
21	A	1376	1331	2.35
22	A	1346	1302	0.08
23	A	1311	1268	6.68
24	A	1227	1187	0.15
25	A	1191	1153	1.28
26	A	1167	1129	3.94
27	A	1082	1047	1.85
28	A	1068	1033	20.92
29	A	967	936	0.27
30	A	935	904	0.85
31	A	929	899	3.53
32	A	916	886	16.37
33	A	824	797	93.73
34	A	791	765	11.85
35	A	482	467	5.97
36	A	414	401	0.51
37	A	360	348	0.16
38	A	271	262	10.89
39	A	259	250	4.59
40	A	225	218	13.44
41	A	212	205	15.69
42	A	123	119	3.71

Atom	x (Å)	y (Å)	z (Å)
N1	-2.017	-0.028	-0.189
H2	-2.823	-0.600	0.028
H3	-2.155	0.864	0.269
C4	-0.774	-0.675	0.245
H5	-0.666	-0.715	1.340
H6	-0.804	-1.710	-0.103
C7	1.728	-0.799	0.020
H8	1.883	-0.819	1.101
H9	1.658	-1.833	-0.325
H10	2.616	-0.357	-0.432
C11	0.599	1.456	0.110
H12	1.496	1.915	-0.309
H13	-0.253	2.055	-0.214
H14	0.672	1.523	1.199
C15	0.471	-0.002	-0.341
H16	0.353	-0.011	-1.428

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0118	1.0120	1.4673	2.1533	2.0756	3.8298	4.1842	4.0969	4.6519	3.0229	4.0165	2.7299	3.4008	2.4935	2.6747
H2	1.0118		1.6268	2.0618	2.5276	2.3076	4.5556	4.8324	4.6612	5.4646	3.9934	5.0094	3.7032	4.2539	3.3687	3.5433
H3	1.0120	1.6268		2.0679	2.4203	2.9304	4.2320	4.4539	4.7082	4.9752	2.8221	3.8435	2.2959	3.0486	2.8324	3.1525
C4	1.4673	2.0618	2.0679		1.1006	1.0920	2.5156	2.7959	2.7535	3.4725	2.5392	3.4887	2.8172	2.7987	1.5327	2.1244
H5	2.1533	2.5276	2.4203	1.1006		1.7578	2.7350	2.5625	3.0696	3.7474	2.7978	3.7829	3.2026	2.6113	2.1513	3.0326
H6	2.0756	2.3076	2.9304	1.0920	1.7578		2.6938	3.0768	2.4755	3.6934	3.4696	4.2981	3.8067	3.7847	2.1449	2.4459
C7	3.8298	4.5556	4.2320	2.5156	2.7350	2.6938		1.0927	1.0917	1.0909	2.5239	2.7442	3.4825	2.8103	1.5315	2.1471
H8	4.1842	4.8324	4.4539	2.7959	2.5625	3.0768	1.0927		1.7645	1.7618	2.7946	3.1010	3.8150	2.6386	2.1778	3.0651
H9	4.0969	4.6612	4.7082	2.7535	3.0696	2.4755	1.0917	1.7645		1.7631	3.4824	3.7513	4.3336	3.8151	2.1817	2.4977
H10	4.6519	5.4646	4.9752	3.4725	3.7474	3.6934	1.0909	1.7618	1.7631		2.7658	2.5360	3.7549	3.1582	2.1761	2.4970
C11	3.0229	3.9934	2.8221	2.5392	2.7978	3.4696	2.5239	2.7946	3.4824	2.7658		1.0910	1.0905	1.0936	1.5318	2.1398
H12	4.0165	5.0094	3.8435	3.4887	3.7829	4.2981	2.7442	3.1010	3.7513	2.5360	1.0910		1.7572	1.7626	2.1739	2.5037
H13	2.7299	3.7032	2.2959	2.8172	3.2026	3.8067	3.4825	3.8150	4.3336	3.7549	1.0905	1.7572		1.7701	2.1848	2.4723
H14	3.4008	4.2539	3.0486	2.7987	2.6113	3.7847	2.8103	2.6386	3.8151	3.1582	1.0936	1.7626	1.7701		2.1767	3.0589
C15	2.4935	3.3687	2.8324	1.5327	2.1513	2.1449	1.5315	2.1778	2.1817	2.1761	1.5318	2.1739	2.1848	2.1767		1.0935
H16	2.6747	3.5433	3.1525	2.1244	3.0326	2.4459	2.1471	3.0651	2.4977	2.4970	2.1398	2.5037	2.4723	3.0589	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.202	N1	C4	H6	107.477
N1	C4	C15	112.423	H2	N1	H3	106.996
H2	N1	C4	111.208	H3	N1	C4	111.723
C4	C15	C7	110.363	C4	C15	C11	111.911
C4	C15	H16	106.790	H5	C4	H6	106.579
H5	C4	C15	108.452	H6	C4	C15	108.445
C7	C15	C11	110.962	C7	C15	H16	108.612
H8	C7	H9	107.756	H8	C7	H10	107.577
H8	C7	C15	111.071	H9	C7	H10	107.771
H9	C7	C15	111.444	H10	C7	C15	111.047
C11	C15	H16	108.032	H12	C11	H13	107.309
H12	C11	H14	107.577	H12	C11	C15	110.847
H13	C11	H14	108.276	H13	C11	C15	111.746
H14	C11	C15	110.911

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	N	-0.492
2	H	0.014
3	H	0.036
4	C	-0.087
5	H	0.173
6	H	0.204
7	C	-0.919
8	H	0.176
9	H	0.155
10	H	0.165
11	C	-0.930
12	H	0.156
13	H	0.185
14	H	0.188
15	C	0.745
16	H	0.232

	x	y	z	Total
	-0.105	-0.163	1.049	1.067
CHELPG
AIM
ESP

	x	y	z
x	10.218	-0.116	0.061
y	-0.116	9.354	-0.085
z	0.061	-0.085	8.452

<r²>	151.211
(<r²>)^1/2	12.297

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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