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	hartrees
Energy at 0K	-213.181082
Energy at 298.15K	-213.193834
HF Energy	-212.332033
Nuclear repulsion energy	188.285281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3527	3345
2	A'	3191	3027
3	A'	3168	3005
4	A'	3108	2948
5	A'	3091	2931
6	A'	2996	2842
7	A'	1578	1496
8	A'	1550	1470
9	A'	1542	1463
10	A'	1473	1397
11	A'	1433	1359
12	A'	1348	1279
13	A'	1270	1204
14	A'	1192	1131
15	A'	1085	1029
16	A'	927	879
17	A'	842	799
18	A'	803	762
19	A'	431	409
20	A'	267	253
21	A'	188	179
22	A'	111	105
23	A"	3191	3027
24	A"	3168	3005
25	A"	3104	2944
26	A"	3090	2931
27	A"	2991	2837
28	A"	1567	1486
29	A"	1550	1470
30	A"	1546	1466
31	A"	1512	1434
32	A"	1456	1381
33	A"	1390	1318
34	A"	1314	1246
35	A"	1181	1121
36	A"	1137	1078
37	A"	1090	1034
38	A"	964	914
39	A"	821	779
40	A"	431	409
41	A"	268	254
42	A"	108	102

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.293	0.000
C2	0.018	0.520	1.219
C3	0.018	0.520	-1.219
C4	0.018	-0.371	2.455
C5	0.018	-0.371	-2.455
H6	-0.827	-0.863	0.000
H7	-0.832	1.224	1.262
H8	0.926	1.131	1.205
H9	-0.832	1.224	-1.262
H10	0.926	1.131	-1.205
H11	0.059	0.228	3.368
H12	-0.890	-0.979	2.495
H13	0.877	-1.043	2.433
H14	0.059	0.228	-3.368
H15	-0.890	-0.979	-2.495
H16	0.877	-1.043	-2.433

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4649	1.4649	2.4565	2.4565	1.0190	2.1478	2.0749	2.1478	2.0749	3.4078	2.7425	2.6870	3.4078	2.7425	2.6870
C2	1.4649		2.4370	1.5245	3.7803	2.0279	1.1037	1.0950	2.7143	2.6592	2.1693	2.1686	2.1578	4.5956	4.1066	4.0639
C3	1.4649	2.4370		3.7803	1.5245	2.0279	2.7143	2.6592	1.1037	1.0950	4.5956	4.1066	4.0639	2.1693	2.1686	2.1578
C4	2.4565	1.5245	3.7803		4.9105	2.6427	2.1654	2.1554	4.1328	4.0594	1.0919	1.0935	1.0906	5.8537	5.0696	5.0086
C5	2.4565	3.7803	1.5245	4.9105		2.6427	4.1328	4.0594	2.1654	2.1554	5.8537	5.0696	5.0086	1.0919	1.0935	1.0906
H6	1.0190	2.0279	2.0279	2.6427	2.6427		2.4389	2.9160	2.4389	2.9160	3.6490	2.4986	2.9755	3.6490	2.4986	2.9755
H7	2.1478	1.1037	2.7143	2.1654	4.1328	2.4389		1.7614	2.5233	3.0303	2.4941	2.5256	3.0703	4.8182	4.3555	4.6590
H8	2.0749	1.0950	2.6592	2.1554	4.0594	2.9160	1.7614		3.0303	2.4097	2.4993	3.0690	2.4974	4.7409	4.6308	4.2383
H9	2.1478	2.7143	1.1037	4.1328	2.1654	2.4389	2.5233	3.0303		1.7614	4.8182	4.3555	4.6590	2.4941	2.5256	3.0703
H10	2.0749	2.6592	1.0950	4.0594	2.1554	2.9160	3.0303	2.4097	1.7614		4.7409	4.6308	4.2383	2.4993	3.0690	2.4974
H11	3.4078	2.1693	4.5956	1.0919	5.8537	3.6490	2.4941	2.4993	4.8182	4.7409		1.7659	1.7763	6.7352	6.0604	5.9942
H12	2.7425	2.1686	4.1066	1.0935	5.0696	2.4986	2.5256	3.0690	4.3555	4.6308	1.7659		1.7688	6.0604	4.9903	5.2358
H13	2.6870	2.1578	4.0639	1.0906	5.0086	2.9755	3.0703	2.4974	4.6590	4.2383	1.7763	1.7688		5.9942	5.2358	4.8663
H14	3.4078	4.5956	2.1693	5.8537	1.0919	3.6490	4.8182	4.7409	2.4941	2.4993	6.7352	6.0604	5.9942		1.7659	1.7763
H15	2.7425	4.1066	2.1686	5.0696	1.0935	2.4986	4.3555	4.6308	2.5256	3.0690	6.0604	4.9903	5.2358	1.7659		1.7688
H16	2.6870	4.0639	2.1578	5.0086	1.0906	2.9755	4.6590	4.2383	3.0703	2.4974	5.9942	5.2358	4.8663	1.7763	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.503	N1	C2	H7	112.724
N1	C2	H8	107.417	N1	C3	C5	110.503
N1	C3	H9	112.724	N1	C3	H10	107.417
C2	N1	C3	112.565	C2	N1	H6	108.108
C2	C4	H11	110.936	C2	C4	H12	110.788
C2	C4	H13	110.099	C3	N1	H6	108.108
C3	C5	H14	110.936	C3	C5	H15	110.788
C3	C5	H16	110.099	C4	C2	H7	109.930
C4	C2	H8	109.652	C5	C3	H8	150.883
C5	C3	H10	109.652	H7	C2	H8	106.473
H9	C3	H10	106.473	H11	C4	H12	107.810
H11	C4	H13	108.954	H12	C4	H13	108.170
H14	C5	H15	107.810	H14	C5	H16	108.954
H15	C5	H16	108.170

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

using model chemistry: CCSD(T)/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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All results from a given calculation for NH(C2H5)2 (diethylamine)

using model chemistry: CCSD(T)/6-31G**

States and conformations

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