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	hartrees
Energy at 0K	-213.172703
Energy at 298.15K	-213.185385
HF Energy	-212.352865
Nuclear repulsion energy	187.824671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3470	3341
2	A'	3111	2995
3	A'	3090	2975
4	A'	3044	2930
5	A'	3019	2906
6	A'	2928	2819
7	A'	1549	1491
8	A'	1520	1464
9	A'	1511	1455
10	A'	1447	1393
11	A'	1412	1359
12	A'	1339	1289
13	A'	1254	1207
14	A'	1175	1131
15	A'	1076	1036
16	A'	918	884
17	A'	834	803
18	A'	798	768
19	A'	429	413
20	A'	258	249
21	A'	189	182
22	A'	110	106
23	A"	3111	2995
24	A"	3089	2974
25	A"	3040	2927
26	A"	3018	2906
27	A"	2924	2815
28	A"	1538	1481
29	A"	1531	1475
30	A"	1515	1459
31	A"	1500	1444
32	A"	1432	1378
33	A"	1371	1320
34	A"	1296	1248
35	A"	1169	1126
36	A"	1122	1080
37	A"	1076	1036
38	A"	951	916
39	A"	807	777
40	A"	430	414
41	A"	260	250
42	A"	97	93

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.298	0.000
C2	0.018	0.519	1.218
C3	0.018	0.519	-1.218
C4	0.018	-0.368	2.462
C5	0.018	-0.368	-2.462
H6	-0.830	-0.865	0.000
H7	-0.839	1.224	1.255
H8	0.930	1.134	1.202
H9	-0.839	1.224	-1.255
H10	0.930	1.134	-1.202
H11	0.080	0.235	3.376
H12	-0.902	-0.967	2.518
H13	0.871	-1.056	2.430
H14	0.080	0.235	-3.376
H15	-0.902	-0.967	-2.518
H16	0.871	-1.056	-2.430

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4666	1.4666	2.4625	2.4625	1.0201	2.1505	2.0800	2.1505	2.0800	3.4189	2.7636	2.6852	3.4189	2.7636	2.6852
C2	1.4666		2.4356	1.5280	3.7849	2.0294	1.1096	1.1001	2.7101	2.6578	2.1781	2.1791	2.1635	4.6034	4.1251	4.0645
C3	1.4666	2.4356		3.7849	1.5280	2.0294	2.7101	2.6578	1.1096	1.1001	4.6034	4.1251	4.0645	2.1781	2.1791	2.1635
C4	2.4625	1.5280	3.7849		4.9230	2.6504	2.1735	2.1624	4.1330	4.0630	1.0979	1.0995	1.0964	5.8694	5.0996	5.0133
C5	2.4625	3.7849	1.5280	4.9230		2.6504	4.1330	4.0630	2.1735	2.1624	5.8694	5.0996	5.0133	1.0979	1.0995	1.0964
H6	1.0201	2.0294	2.0294	2.6504	2.6504		2.4370	2.9220	2.4370	2.9220	3.6661	2.5215	2.9728	3.6661	2.5215	2.9728
H7	2.1505	1.1096	2.7101	2.1735	4.1330	2.4370		1.7719	2.5101	3.0286	2.5143	2.5300	3.0827	4.8242	4.3640	4.6588
H8	2.0800	1.1001	2.6578	2.1624	4.0630	2.9220	1.7719		3.0286	2.4033	2.5018	3.0833	2.5119	4.7422	4.6489	4.2417
H9	2.1505	2.7101	1.1096	4.1330	2.1735	2.4370	2.5101	3.0286		1.7719	4.8242	4.3640	4.6588	2.5143	2.5300	3.0827
H10	2.0800	2.6578	1.1001	4.0630	2.1624	2.9220	3.0286	2.4033	1.7719		4.7422	4.6489	4.2417	2.5018	3.0833	2.5119
H11	3.4189	2.1781	4.6034	1.0979	5.8694	3.6661	2.5143	2.5018	4.8242	4.7422		1.7744	1.7855	6.7529	6.0960	6.0011
H12	2.7636	2.1791	4.1251	1.0995	5.0996	2.5215	2.5300	3.0833	4.3640	4.6489	1.7744		1.7779	6.0960	5.0369	5.2578
H13	2.6852	2.1635	4.0645	1.0964	5.0133	2.9728	3.0827	2.5119	4.6588	4.2417	1.7855	1.7779		6.0011	5.2578	4.8609
H14	3.4189	4.6034	2.1781	5.8694	1.0979	3.6661	4.8242	4.7422	2.5143	2.5018	6.7529	6.0960	6.0011		1.7744	1.7855
H15	2.7636	4.1251	2.1791	5.0996	1.0995	2.5215	4.3640	4.6489	2.5300	3.0833	6.0960	5.0369	5.2578	1.7744		1.7779
H16	2.6852	4.0645	2.1635	5.0133	1.0964	2.9728	4.6588	4.2417	3.0827	2.5119	6.0011	5.2578	4.8609	1.7855	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.619	N1	C2	H7	112.439
N1	C2	H8	107.401	N1	C3	C5	110.619
N1	C3	H9	112.439	N1	C3	H10	107.401
C2	N1	C3	112.268	C2	N1	H6	108.048
C2	C4	H11	111.032	C2	C4	H12	111.014
C2	C4	H13	109.961	C3	N1	H6	108.048
C3	C5	H14	111.032	C3	C5	H15	111.014
C3	C5	H16	109.961	C4	C2	H7	109.967
C4	C2	H8	109.659	C5	C3	H8	151.079
C5	C3	H10	109.659	H7	C2	H8	106.617
H9	C3	H10	106.617	H11	C4	H12	107.705
H11	C4	H13	108.916	H12	C4	H13	108.124
H14	C5	H15	107.705	H14	C5	H16	108.916
H15	C5	H16	108.124

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-311G*

States and conformations

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