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	hartrees
Energy at 0K	-213.705029
Energy at 298.15K	-213.717838
HF Energy	-213.705029
Nuclear repulsion energy	188.540822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3534	0.22
2	A'	3158	3158	35.52
3	A'	3142	3142	61.14
4	A'	3088	3088	45.47
5	A'	3068	3068	12.94
6	A'	2975	2975	160.93
7	A'	1506	1506	2.81
8	A'	1475	1475	3.32
9	A'	1470	1470	14.88
10	A'	1425	1425	2.40
11	A'	1376	1376	1.58
12	A'	1315	1315	4.33
13	A'	1227	1227	2.33
14	A'	1169	1169	14.92
15	A'	1089	1089	7.51
16	A'	905	905	4.35
17	A'	826	826	2.31
18	A'	765	765	67.61
19	A'	431	431	0.33
20	A'	271	271	1.02
21	A'	192	192	1.03
22	A'	124	124	1.32
23	A"	3158	3158	11.47
24	A"	3141	3141	13.30
25	A"	3085	3085	0.74
26	A"	3067	3067	29.15
27	A"	2972	2972	12.70
28	A"	1498	1498	25.33
29	A"	1493	1493	4.78
30	A"	1472	1472	3.61
31	A"	1462	1462	15.80
32	A"	1396	1396	15.69
33	A"	1340	1340	14.16
34	A"	1277	1277	4.06
35	A"	1196	1196	45.71
36	A"	1112	1112	4.98
37	A"	1071	1071	4.24
38	A"	955	955	0.04
39	A"	802	802	0.51
40	A"	432	432	0.47
41	A"	271	271	0.47
42	A"	135	135	0.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.285	0.000
C2	0.017	0.517	1.215
C3	0.017	0.517	-1.215
C4	0.017	-0.370	2.450
C5	0.017	-0.370	-2.450
H6	-0.796	-0.898	0.000
H7	-0.841	1.217	1.253
H8	0.927	1.134	1.201
H9	-0.841	1.217	-1.253
H10	0.927	1.134	-1.201
H11	0.032	0.236	3.364
H12	-0.883	-0.998	2.478
H13	0.894	-1.027	2.444
H14	0.032	0.236	-3.364
H15	-0.883	-0.998	-2.478
H16	0.894	-1.027	-2.444

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4560	1.4560	2.4519	2.4519	1.0182	2.1362	2.0699	2.1362	2.0699	3.4043	2.7308	2.7008	3.4043	2.7308	2.7008
C2	1.4560		2.4295	1.5210	3.7709	2.0349	1.1079	1.0993	2.7043	2.6539	2.1677	2.1685	2.1602	4.5875	4.0916	4.0674
C3	1.4560	2.4295		3.7709	1.5210	2.0349	2.7043	2.6539	1.1079	1.0993	4.5875	4.0916	4.0674	2.1677	2.1685	2.1602
C4	2.4519	1.5210	3.7709		4.9008	2.6354	2.1655	2.1564	4.1190	4.0522	1.0964	1.0987	1.0961	5.8460	5.0489	5.0161
C5	2.4519	3.7709	1.5210	4.9008		2.6354	4.1190	4.0522	2.1655	2.1564	5.8460	5.0489	5.0161	1.0964	1.0987	1.0961
H6	1.0182	2.0349	2.0349	2.6354	2.6354		2.4592	2.9225	2.4592	2.9225	3.6456	2.4811	2.9744	3.6456	2.4811	2.9744
H7	2.1362	1.1079	2.7043	2.1655	4.1190	2.4592		1.7707	2.5051	3.0252	2.4866	2.5320	3.0770	4.7998	4.3386	4.6599
H8	2.0699	1.0993	2.6539	2.1564	4.0522	2.9225	1.7707		3.0252	2.4017	2.5073	3.0748	2.4935	4.7377	4.6211	4.2378
H9	2.1362	2.7043	1.1079	4.1190	2.1655	2.4592	2.5051	3.0252		1.7707	4.7998	4.3386	4.6599	2.4866	2.5320	3.0770
H10	2.0699	2.6539	1.0993	4.0522	2.1564	2.9225	3.0252	2.4017	1.7707		4.7377	4.6211	4.2378	2.5073	3.0748	2.4935
H11	3.4043	2.1677	4.5875	1.0964	5.8460	3.6456	2.4866	2.5073	4.7998	4.7377		1.7743	1.7847	6.7282	6.0404	6.0065
H12	2.7308	2.1685	4.0916	1.0987	5.0489	2.4811	2.5320	3.0748	4.3386	4.6211	1.7743		1.7781	6.0404	4.9551	5.2332
H13	2.7008	2.1602	4.0674	1.0961	5.0161	2.9744	3.0770	2.4935	4.6599	4.2378	1.7847	1.7781		6.0065	5.2332	4.8889
H14	3.4043	4.5875	2.1677	5.8460	1.0964	3.6456	4.7998	4.7377	2.4866	2.5073	6.7282	6.0404	6.0065		1.7743	1.7847
H15	2.7308	4.0916	2.1685	5.0489	1.0987	2.4811	4.3386	4.6211	2.5320	3.0748	6.0404	4.9551	5.2332	1.7743		1.7781
H16	2.7008	4.0674	2.1602	5.0161	1.0961	2.9744	4.6599	4.2378	3.0770	2.4935	6.0065	5.2332	4.8889	1.7847	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.872	N1	C2	H7	112.139
N1	C2	H8	107.375	N1	C3	C5	110.872
N1	C3	H9	112.139	N1	C3	H10	107.375
C2	N1	C3	113.082	C2	N1	H6	109.387
C2	C4	H11	110.781	C2	C4	H12	110.711
C2	C4	H13	110.208	C3	N1	H6	109.387
C3	C5	H14	110.781	C3	C5	H15	110.711
C3	C5	H16	110.208	C4	C2	H7	109.922
C4	C2	H8	109.710	C5	C3	H8	151.031
C5	C3	H10	109.710	H7	C2	H8	106.684
H9	C3	H10	106.684	H11	C4	H12	107.866
H11	C4	H13	108.975	H12	C4	H13	108.221
H14	C5	H15	107.866	H14	C5	H16	108.975
H15	C5	H16	108.221

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

using model chemistry: M06-2X/aug-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	N	-0.318
2	C	1.076
3	C	1.076
4	C	0.798
5	C	0.798
6	H	-0.042
7	H	-0.474
8	H	-0.516
9	H	-0.474
10	H	-0.516
11	H	-0.216
12	H	-0.281
13	H	-0.206
14	H	-0.216
15	H	-0.281
16	H	-0.206

	x	y	z	Total
	-0.795	0.463	0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	8.207	-0.119	0.000
y	-0.119	8.942	0.000
z	0.000	0.000	11.098

<r²>	186.935
(<r²>)^1/2	13.672

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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