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	hartrees
Energy at 0K	-213.260885
Energy at 298.15K	-213.273566
HF Energy	-212.370497
Nuclear repulsion energy	187.887870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3492	3386
2	A'	3136	3041
3	A'	3115	3021
4	A'	3061	2968
5	A'	3039	2947
6	A'	2949	2859
7	A'	1541	1494
8	A'	1513	1467
9	A'	1502	1456
10	A'	1442	1398
11	A'	1402	1359
12	A'	1330	1289
13	A'	1249	1211
14	A'	1174	1138
15	A'	1073	1041
16	A'	916	888
17	A'	833	808
18	A'	806	782
19	A'	425	413
20	A'	261	253
21	A'	183	178
22	A'	108	105
23	A"	3136	3041
24	A"	3115	3020
25	A"	3058	2966
26	A"	3039	2946
27	A"	2945	2856
28	A"	1529	1483
29	A"	1513	1467
30	A"	1508	1462
31	A"	1485	1440
32	A"	1421	1378
33	A"	1364	1323
34	A"	1291	1252
35	A"	1170	1135
36	A"	1119	1085
37	A"	1075	1042
38	A"	951	922
39	A"	812	788
40	A"	424	411
41	A"	261	253
42	A"	94	91

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.293	0.000
C2	0.018	0.522	1.219
C3	0.018	0.522	-1.219
C4	0.018	-0.372	2.459
C5	0.018	-0.372	-2.459
H6	-0.833	-0.857	0.000
H7	-0.839	1.224	1.260
H8	0.931	1.135	1.205
H9	-0.839	1.224	-1.260
H10	0.931	1.135	-1.205
H11	0.079	0.228	3.376
H12	-0.903	-0.970	2.507
H13	0.871	-1.059	2.422
H14	0.079	0.228	-3.376
H15	-0.903	-0.970	-2.507
H16	0.871	-1.059	-2.422

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4662	1.4662	2.4604	2.4604	1.0203	2.1501	2.0791	2.1501	2.0791	3.4160	2.7550	2.6797	3.4160	2.7550	2.6797
C2	1.4662		2.4379	1.5289	3.7852	2.0271	1.1085	1.0995	2.7152	2.6613	2.1774	2.1752	2.1621	4.6043	4.1175	4.0600
C3	1.4662	2.4379		3.7852	1.5289	2.0271	2.7152	2.6613	1.1085	1.0995	4.6043	4.1175	4.0600	2.1774	2.1752	2.1621
C4	2.4604	1.5289	3.7852		4.9183	2.6468	2.1725	2.1628	4.1369	4.0654	1.0971	1.0987	1.0958	5.8658	5.0858	5.0025
C5	2.4604	3.7852	1.5289	4.9183		2.6468	4.1369	4.0654	2.1725	2.1628	5.8658	5.0858	5.0025	1.0971	1.0987	1.0958
H6	1.0203	2.0271	2.0271	2.6468	2.6468		2.4322	2.9198	2.4322	2.9198	3.6608	2.5103	2.9681	3.6608	2.5103	2.9681
H7	2.1501	1.1085	2.7152	2.1725	4.1369	2.4322		1.7729	2.5200	3.0356	2.5121	2.5240	3.0800	4.8295	4.3595	4.6576
H8	2.0791	1.0995	2.6613	2.1628	4.0654	2.9198	1.7729		3.0356	2.4094	2.5020	3.0799	2.5096	4.7461	4.6439	4.2390
H9	2.1501	2.7152	1.1085	4.1369	2.1725	2.4322	2.5200	3.0356		1.7729	4.8295	4.3595	4.6576	2.5121	2.5240	3.0800
H10	2.0791	2.6613	1.0995	4.0654	2.1628	2.9198	3.0356	2.4094	1.7729		4.7461	4.6439	4.2390	2.5020	3.0799	2.5096
H11	3.4160	2.1774	4.6043	1.0971	5.8658	3.6608	2.5121	2.5020	4.8295	4.7461		1.7759	1.7867	6.7511	6.0828	5.9912
H12	2.7550	2.1752	4.1175	1.0987	5.0858	2.5103	2.5240	3.0799	4.3595	4.6439	1.7759		1.7781	6.0828	5.0136	5.2390
H13	2.6797	2.1621	4.0600	1.0958	5.0025	2.9681	3.0800	2.5096	4.6576	4.2390	1.7867	1.7781		5.9912	5.2390	4.8440
H14	3.4160	4.6043	2.1774	5.8658	1.0971	3.6608	4.8295	4.7461	2.5121	2.5020	6.7511	6.0828	5.9912		1.7759	1.7867
H15	2.7550	4.1175	2.1752	5.0858	1.0987	2.5103	4.3595	4.6439	2.5240	3.0799	6.0828	5.0136	5.2390	1.7759		1.7781
H16	2.6797	4.0600	2.1621	5.0025	1.0958	2.9681	4.6576	4.2390	3.0800	2.5096	5.9912	5.2390	4.8440	1.7867	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.446	N1	C2	H7	112.504
N1	C2	H8	107.395	N1	C3	C5	110.446
N1	C3	H9	112.504	N1	C3	H10	107.395
C2	N1	C3	112.472	C2	N1	H6	107.874
C2	C4	H11	110.956	C2	C4	H12	110.685
C2	C4	H13	109.821	C3	N1	H6	107.874
C3	C5	H14	110.956	C3	C5	H15	110.685
C3	C5	H16	109.821	C4	C2	H7	109.894
C4	C2	H8	109.659	C5	C3	H8	150.852
C5	C3	H10	109.659	H7	C2	H8	106.820
H9	C3	H10	106.820	H11	C4	H12	107.949
H11	C4	H13	109.123	H12	C4	H13	108.237
H14	C5	H15	107.949	H14	C5	H16	109.123
H15	C5	H16	108.237

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

using model chemistry: MP4/6-311G**

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

using model chemistry: MP4/6-311G**

States and conformations

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