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	hartrees
Energy at 0K	-213.656570
Energy at 298.15K	-213.669119
HF Energy	-213.656570
Nuclear repulsion energy	186.373371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3300	6.55
2	A'	3048	3023	56.22
3	A'	3026	3001	75.45
4	A'	2969	2945	73.10
5	A'	2964	2940	7.76
6	A'	2829	2807	196.65
7	A'	1520	1508	0.08
8	A'	1494	1482	1.88
9	A'	1485	1473	10.12
10	A'	1408	1397	2.41
11	A'	1383	1372	0.05
12	A'	1298	1288	2.90
13	A'	1213	1204	1.52
14	A'	1137	1127	9.99
15	A'	1018	1009	4.05
16	A'	895	887	12.11
17	A'	814	807	1.33
18	A'	756	750	70.61
19	A'	413	409	0.11
20	A'	253	251	0.89
21	A'	182	181	0.89
22	A'	109	108	1.04
23	A"	3048	3023	11.42
24	A"	3025	3001	22.13
25	A"	2968	2944	27.35
26	A"	2960	2936	5.94
27	A"	2821	2799	18.42
28	A"	1508	1496	3.04
29	A"	1492	1480	2.16
30	A"	1489	1477	10.21
31	A"	1457	1445	17.09
32	A"	1398	1387	6.22
33	A"	1333	1322	47.88
34	A"	1262	1252	4.90
35	A"	1111	1102	34.97
36	A"	1088	1079	33.43
37	A"	1041	1033	0.08
38	A"	916	908	0.98
39	A"	800	793	0.37
40	A"	416	413	0.37
41	A"	256	254	0.70
42	A"	120	119	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.287	0.000
C2	0.018	0.522	1.233
C3	0.018	0.522	-1.233
C4	0.018	-0.375	2.483
C5	0.018	-0.375	-2.483
H6	-0.827	-0.877	0.000
H7	-0.838	1.239	1.286
H8	0.935	1.140	1.222
H9	-0.838	1.239	-1.286
H10	0.935	1.140	-1.222
H11	0.063	0.232	3.402
H12	-0.901	-0.988	2.534
H13	0.881	-1.060	2.468
H14	0.063	0.232	-3.402
H15	-0.901	-0.988	-2.534
H16	0.881	-1.060	-2.468

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4752	1.4752	2.4843	2.4843	1.0304	2.1709	2.0908	2.1709	2.0908	3.4420	2.7848	2.7264	3.4420	2.7848	2.7264
C2	1.4752		2.4670	1.5382	3.8230	2.0476	1.1173	1.1061	2.7552	2.6931	2.1886	2.1943	2.1844	4.6451	4.1614	4.1168
C3	1.4752	2.4670		3.8230	1.5382	2.0476	2.7552	2.6931	1.1173	1.1061	4.6451	4.1614	4.1168	2.1886	2.1943	2.1844
C4	2.4843	1.5382	3.8230		4.9655	2.6701	2.1843	2.1742	4.1877	4.1064	1.1030	1.1052	1.1021	5.9165	5.1366	5.0717
C5	2.4843	3.8230	1.5382	4.9655		2.6701	4.1877	4.1064	2.1843	2.1742	5.9165	5.1366	5.0717	1.1030	1.1052	1.1021
H6	1.0304	2.0476	2.0476	2.6701	2.6701		2.4760	2.9439	2.4760	2.9439	3.6876	2.5374	3.0069	3.6876	2.5374	3.0069
H7	2.1709	1.1173	2.7552	2.1843	4.1877	2.4760		1.7765	2.5710	3.0724	2.5112	2.5540	3.1044	4.8786	4.4218	4.7251
H8	2.0908	1.1061	2.6931	2.1742	4.1064	2.9439	1.7765		3.0724	2.4441	2.5175	3.1015	2.5287	4.7926	4.6910	4.2962
H9	2.1709	2.7552	1.1173	4.1877	2.1843	2.4760	2.5710	3.0724		1.7765	4.8786	4.4218	4.7251	2.5112	2.5540	3.1044
H10	2.0908	2.6931	1.1061	4.1064	2.1742	2.9439	3.0724	2.4441	1.7765		4.7926	4.6910	4.2962	2.5175	3.1015	2.5287
H11	3.4420	2.1886	4.6451	1.1030	5.9165	3.6876	2.5112	2.5175	4.8786	4.7926		1.7810	1.7921	6.8046	6.1364	6.0660
H12	2.7848	2.1943	4.1614	1.1052	5.1366	2.5374	2.5540	3.1015	4.4218	4.6910	1.7810		1.7845	6.1364	5.0677	5.3101
H13	2.7264	2.1844	4.1168	1.1021	5.0717	3.0069	3.1044	2.5287	4.7251	4.2962	1.7921	1.7845		6.0660	5.3101	4.9356
H14	3.4420	4.6451	2.1886	5.9165	1.1030	3.6876	4.8786	4.7926	2.5112	2.5175	6.8046	6.1364	6.0660		1.7810	1.7921
H15	2.7848	4.1614	2.1943	5.1366	1.1052	2.5374	4.4218	4.6910	2.5540	3.1015	6.1364	5.0677	5.3101	1.7810		1.7845
H16	2.7264	4.1168	2.1844	5.0717	1.1021	3.0069	4.7251	4.2962	3.1044	2.5287	6.0660	5.3101	4.9356	1.7921	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.046	N1	C2	H7	113.010
N1	C2	H8	107.325	N1	C3	C5	111.046
N1	C3	H9	113.010	N1	C3	H10	107.325
C2	N1	C3	113.473	C2	N1	H6	108.306
C2	C4	H11	110.845	C2	C4	H12	111.168
C2	C4	H13	110.572	C3	N1	H6	108.306
C3	C5	H14	110.845	C3	C5	H15	111.168
C3	C5	H16	110.572	C4	C2	H7	109.667
C4	C2	H8	109.534	C5	C3	H8	150.974
C5	C3	H10	109.534	H7	C2	H8	106.072
H9	C3	H10	106.072	H11	C4	H12	107.519
H11	C4	H13	108.725	H12	C4	H13	107.893
H14	C5	H15	107.519	H14	C5	H16	108.725
H15	C5	H16	107.893

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

using model chemistry: BLYP/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	-0.494
2	C	-0.085
3	C	-0.085
4	C	-0.410
5	C	-0.410
6	H	0.265
7	H	0.092
8	H	0.123
9	H	0.092
10	H	0.123
11	H	0.128
12	H	0.124
13	H	0.144
14	H	0.128
15	H	0.124
16	H	0.144

	x	y	z	Total
	-0.776	0.344	0.000	0.848
CHELPG
AIM
ESP

	x	y	z
x	6.958	0.117	0.000
y	0.117	7.356	0.000
z	0.000	0.000	9.643

<r²>	191.082
(<r²>)^1/2	13.823

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

using model chemistry: BLYP/6-31G*

States and conformations

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