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	hartrees
Energy at 0K	-213.751862
Energy at 298.15K	-213.764586
HF Energy	-213.751862
Nuclear repulsion energy	188.394912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3390	0.00
2	A'	3155	3004	47.05
3	A'	3131	2982	68.03
4	A'	3072	2925	58.23
5	A'	3056	2910	16.22
6	A'	2953	2812	197.98
7	A'	1532	1459	1.95
8	A'	1505	1433	4.44
9	A'	1503	1432	17.72
10	A'	1450	1381	2.68
11	A'	1406	1339	1.86
12	A'	1336	1273	4.78
13	A'	1238	1179	2.51
14	A'	1178	1122	17.18
15	A'	1081	1030	8.10
16	A'	911	868	5.09
17	A'	838	798	1.94
18	A'	768	731	87.84
19	A'	434	413	0.32
20	A'	253	241	1.52
21	A'	197	187	1.05
22	A'	128	122	1.69
23	A"	3154	3004	9.23
24	A"	3131	2982	19.44
25	A"	3071	2925	0.91
26	A"	3055	2909	37.07
27	A"	2950	2810	14.06
28	A"	1527	1454	30.16
29	A"	1519	1446	0.04
30	A"	1502	1431	4.48
31	A"	1494	1422	19.06
32	A"	1426	1358	20.79
33	A"	1372	1306	16.69
34	A"	1295	1233	4.39
35	A"	1198	1141	48.50
36	A"	1125	1071	8.15
37	A"	1077	1026	2.62
38	A"	956	911	0.07
39	A"	815	776	0.54
40	A"	439	418	0.39
41	A"	260	247	0.72
42	A"	98	93	1.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.517	1.219
C3	0.017	0.517	-1.219
C4	0.017	-0.372	2.455
C5	0.017	-0.372	-2.455
H6	-0.786	-0.901	0.000
H7	-0.837	1.219	1.263
H8	0.925	1.133	1.212
H9	-0.837	1.219	-1.263
H10	0.925	1.133	-1.212
H11	0.050	0.230	3.368
H12	-0.889	-0.987	2.496
H13	0.881	-1.042	2.443
H14	0.050	0.230	-3.368
H15	-0.889	-0.987	-2.496
H16	0.881	-1.042	-2.443

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4557	1.4557	2.4570	2.4570	1.0165	2.1367	2.0701	2.1367	2.0701	3.4064	2.7487	2.7019	3.4064	2.7487	2.7019
C2	1.4557		2.4383	1.5227	3.7804	2.0355	1.1063	1.0971	2.7171	2.6672	2.1684	2.1716	2.1625	4.5965	4.1096	4.0733
C3	1.4557	2.4383		3.7804	1.5227	2.0355	2.7171	2.6672	1.1063	1.0971	4.5965	4.1096	4.0733	2.1684	2.1716	2.1625
C4	2.4570	1.5227	3.7804		4.9103	2.6368	2.1639	2.1532	4.1333	4.0667	1.0941	1.0961	1.0934	5.8545	5.0710	5.0191
C5	2.4570	3.7804	1.5227	4.9103		2.6368	4.1333	4.0667	2.1639	2.1532	5.8545	5.0710	5.0191	1.0941	1.0961	1.0934
H6	1.0165	2.0355	2.0355	2.6368	2.6368		2.4681	2.9215	2.4681	2.9215	3.6501	2.4998	2.9614	3.6501	2.4998	2.9614
H7	2.1367	1.1063	2.7171	2.1639	4.1333	2.4681		1.7649	2.5257	3.0393	2.4896	2.5280	3.0753	4.8179	4.3589	4.6691
H8	2.0701	1.0971	2.6672	2.1532	4.0667	2.9215	1.7649		3.0393	2.4239	2.4961	3.0720	2.5001	4.7496	4.6409	4.2539
H9	2.1367	2.7171	1.1063	4.1333	2.1639	2.4681	2.5257	3.0393		1.7649	4.8179	4.3589	4.6691	2.4896	2.5280	3.0753
H10	2.0701	2.6672	1.0971	4.0667	2.1532	2.9215	3.0393	2.4239	1.7649		4.7496	4.6409	4.2539	2.4961	3.0720	2.5001
H11	3.4064	2.1684	4.5965	1.0941	5.8545	3.6501	2.4896	2.4961	4.8179	4.7496		1.7677	1.7785	6.7364	6.0626	6.0068
H12	2.7487	2.1716	4.1096	1.0961	5.0710	2.4998	2.5280	3.0720	4.3589	4.6409	1.7677		1.7720	6.0626	4.9923	5.2475
H13	2.7019	2.1625	4.0733	1.0934	5.0191	2.9614	3.0753	2.5001	4.6691	4.2539	1.7785	1.7720		6.0068	5.2475	4.8867
H14	3.4064	4.5965	2.1684	5.8545	1.0941	3.6501	4.8179	4.7496	2.4896	2.4961	6.7364	6.0626	6.0068		1.7677	1.7785
H15	2.7487	4.1096	2.1716	5.0710	1.0961	2.4998	4.3589	4.6409	2.5280	3.0720	6.0626	4.9923	5.2475	1.7677		1.7720
H16	2.7019	4.0733	2.1625	5.0191	1.0934	2.9614	4.6691	4.2539	3.0753	2.5001	6.0068	5.2475	4.8867	1.7785	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.143	N1	C2	H7	112.303
N1	C2	H8	107.539	N1	C3	C5	111.143
N1	C3	H9	112.303	N1	C3	H10	107.539
C2	N1	C3	113.760	C2	N1	H6	109.568
C2	C4	H11	110.854	C2	C4	H12	110.992
C2	C4	H13	110.427	C3	N1	H6	109.568
C3	C5	H14	110.854	C3	C5	H15	110.992
C3	C5	H16	110.427	C4	C2	H7	109.770
C4	C2	H8	109.473	C5	C3	H8	151.020
C5	C3	H10	109.473	H7	C2	H8	106.450
H9	C3	H10	106.450	H11	C4	H12	107.628
H11	C4	H13	108.783	H12	C4	H13	108.053
H14	C5	H15	107.628	H14	C5	H16	108.783
H15	C5	H16	108.053

All results from a given calculation for NH(C₂H₅)₂ (diethylamine)

using model chemistry: wB97X-D/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	N	-0.382
2	C	-0.085
3	C	-0.085
4	C	-0.604
5	C	-0.604
6	H	0.278
7	H	0.122
8	H	0.141
9	H	0.122
10	H	0.141
11	H	0.156
12	H	0.147
13	H	0.176
14	H	0.156
15	H	0.147
16	H	0.176

	x	y	z	Total
	-0.875	0.483	0.000	1.000
CHELPG
AIM
ESP

	x	y	z
x	7.594	-0.138	0.000
y	-0.138	8.266	0.000
z	0.000	0.000	9.850

<r²>	187.483
(<r²>)^1/2	13.692

All results from a given calculation for NH(C2H5)2 (diethylamine)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for NH(C₂H₅)₂ (diethylamine)