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	hartrees
Energy at 0K	-213.251164
Energy at 298.15K	-213.263967
HF Energy	-212.343511
Nuclear repulsion energy	189.502241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3352	0.28
2	A'	3227	3033	24.11
3	A'	3206	3014	36.20
4	A'	3138	2949	39.90
5	A'	3117	2929	7.55
6	A'	3025	2844	117.18
7	A'	1566	1472	1.59
8	A'	1543	1451	1.88
9	A'	1535	1442	11.96
10	A'	1453	1365	3.73
11	A'	1420	1335	0.61
12	A'	1355	1274	3.69
13	A'	1259	1183	1.69
14	A'	1191	1120	12.99
15	A'	1102	1036	5.31
16	A'	928	872	9.50
17	A'	843	792	1.59
18	A'	793	745	68.36
19	A'	433	407	0.31
20	A'	271	255	1.09
21	A'	187	176	0.94
22	A'	117	110	1.12
23	A"	3227	3033	4.83
24	A"	3206	3014	9.92
25	A"	3137	2948	0.45
26	A"	3117	2929	20.82
27	A"	3023	2842	9.13
28	A"	1556	1463	2.72
29	A"	1542	1449	0.17
30	A"	1538	1446	7.85
31	A"	1496	1406	25.96
32	A"	1435	1348	11.76
33	A"	1378	1295	26.44
34	A"	1315	1236	3.26
35	A"	1208	1135	40.19
36	A"	1137	1069	6.24
37	A"	1093	1027	5.45
38	A"	974	915	0.05
39	A"	823	774	0.57
40	A"	430	404	0.58
41	A"	272	256	0.68
42	A"	118	111	1.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.286	0.000
C2	0.017	0.519	1.208
C3	0.017	0.519	-1.208
C4	0.017	-0.371	2.434
C5	0.017	-0.371	-2.434
H6	-0.813	-0.869	0.000
H7	-0.829	1.222	1.251
H8	0.924	1.128	1.196
H9	-0.829	1.222	-1.251
H10	0.924	1.128	-1.196
H11	0.056	0.219	3.349
H12	-0.887	-0.980	2.470
H13	0.874	-1.041	2.411
H14	0.056	0.219	-3.349
H15	-0.887	-0.980	-2.470
H16	0.874	-1.041	-2.411

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4518	1.4518	2.4359	2.4359	1.0145	2.1343	2.0620	2.1343	2.0620	3.3867	2.7202	2.6677	3.3867	2.7202	2.6677
C2	1.4518		2.4155	1.5159	3.7495	2.0189	1.1005	1.0921	2.6935	2.6401	2.1620	2.1583	2.1484	4.5663	4.0733	4.0328
C3	1.4518	2.4155		3.7495	1.5159	2.0189	2.6935	2.6401	1.1005	1.0921	4.5663	4.0733	4.0328	2.1620	2.1583	2.1484
C4	2.4359	1.5159	3.7495		4.8689	2.6199	2.1574	2.1456	4.1032	4.0310	1.0889	1.0903	1.0877	5.8131	5.0241	4.9660
C5	2.4359	3.7495	1.5159	4.8689		2.6199	4.1032	4.0310	2.1574	2.1456	5.8131	5.0241	4.9660	1.0889	1.0903	1.0877
H6	1.0145	2.0189	2.0189	2.6199	2.6199		2.4367	2.9044	2.4367	2.9044	3.6265	2.4737	2.9479	3.6265	2.4737	2.9479
H7	2.1343	1.1005	2.6935	2.1574	4.1032	2.4367		1.7561	2.5021	3.0114	2.4874	2.5174	3.0602	4.7900	4.3241	4.6293
H8	2.0620	1.0921	2.6401	2.1456	4.0310	2.9044	1.7561		3.0114	2.3918	2.4926	3.0569	2.4861	4.7150	4.6000	4.2088
H9	2.1343	2.6935	1.1005	4.1032	2.1574	2.4367	2.5021	3.0114		1.7561	4.7900	4.3241	4.6293	2.4874	2.5174	3.0602
H10	2.0620	2.6401	1.0921	4.0310	2.1456	2.9044	3.0114	2.3918	1.7561		4.7150	4.6000	4.2088	2.4926	3.0569	2.4861
H11	3.3867	2.1620	4.5663	1.0889	5.8131	3.6265	2.4874	2.4926	4.7900	4.7150		1.7599	1.7708	6.6970	6.0152	5.9522
H12	2.7202	2.1583	4.0733	1.0903	5.0241	2.4737	2.5174	3.0569	4.3241	4.6000	1.7599		1.7630	6.0152	4.9402	5.1894
H13	2.6677	2.1484	4.0328	1.0877	4.9660	2.9479	3.0602	2.4861	4.6293	4.2088	1.7708	1.7630		5.9522	5.1894	4.8221
H14	3.3867	4.5663	2.1620	5.8131	1.0889	3.6265	4.7900	4.7150	2.4874	2.4926	6.6970	6.0152	5.9522		1.7599	1.7708
H15	2.7202	4.0733	2.1583	5.0241	1.0903	2.4737	4.3241	4.6000	2.5174	3.0569	6.0152	4.9402	5.1894	1.7599		1.7630
H16	2.6677	4.0328	2.1484	4.9660	1.0877	2.9479	4.6293	4.2088	3.0602	2.4861	5.9522	5.1894	4.8221	1.7708	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.314	N1	C2	H7	112.766
N1	C2	H8	107.464	N1	C3	C5	110.314
N1	C3	H9	112.766	N1	C3	H10	107.464
C2	N1	C3	112.592	C2	N1	H6	108.589
C2	C4	H11	111.144	C2	C4	H12	110.761
C2	C4	H13	110.127	C3	N1	H6	108.589
C3	C5	H14	111.144	C3	C5	H15	110.761
C3	C5	H16	110.127	C4	C2	H7	110.074
C4	C2	H8	109.642	C5	C3	H8	150.708
C5	C3	H10	109.642	H7	C2	H8	106.443
H9	C3	H10	106.443	H11	C4	H12	107.731
H11	C4	H13	108.894	H12	C4	H13	108.090
H14	C5	H15	107.731	H14	C5	H16	108.894
H15	C5	H16	108.090

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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