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	hartrees
Energy at 0K	-213.569661
Energy at 298.15K	-213.582168
HF Energy	-213.569661
Nuclear repulsion energy	187.833703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3378	1.05
2	A'	3048	3027	38.66
3	A'	3029	3008	61.56
4	A'	2965	2945	44.01
5	A'	2957	2936	26.70
6	A'	2833	2813	189.10
7	A'	1474	1464	1.99
8	A'	1449	1439	2.05
9	A'	1438	1428	14.70
10	A'	1371	1362	4.26
11	A'	1346	1336	1.01
12	A'	1272	1263	3.61
13	A'	1190	1182	1.15
14	A'	1124	1117	10.40
15	A'	1035	1027	7.52
16	A'	877	871	5.92
17	A'	798	792	1.25
18	A'	730	725	72.08
19	A'	413	410	0.20
20	A'	248	246	0.56
21	A'	177	176	0.75
22	A'	103	102	0.89
23	A"	3048	3027	12.64
24	A"	3029	3008	12.83
25	A"	2965	2944	27.67
26	A"	2955	2935	3.39
27	A"	2828	2809	20.80
28	A"	1463	1453	3.98
29	A"	1452	1442	6.27
30	A"	1444	1434	11.46
31	A"	1424	1414	12.05
32	A"	1354	1345	12.36
33	A"	1304	1295	28.55
34	A"	1240	1231	5.16
35	A"	1132	1124	53.56
36	A"	1074	1067	11.99
37	A"	1033	1026	2.85
38	A"	920	914	0.31
39	A"	783	777	0.38
40	A"	413	410	0.48
41	A"	247	245	0.74
42	A"	110	109	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.518	1.223
C3	0.017	0.518	-1.223
C4	0.017	-0.372	2.460
C5	0.017	-0.372	-2.460
H6	-0.800	-0.897	0.000
H7	-0.837	1.230	1.273
H8	0.929	1.137	1.213
H9	-0.837	1.230	-1.273
H10	0.929	1.137	-1.213
H11	0.064	0.229	3.378
H12	-0.898	-0.982	2.510
H13	0.877	-1.056	2.442
H14	0.064	0.229	-3.378
H15	-0.898	-0.982	-2.510
H16	0.877	-1.056	-2.442

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4603	1.4603	2.4617	2.4617	1.0233	2.1518	2.0767	2.1518	2.0767	3.4165	2.7621	2.7029	3.4165	2.7621	2.7029
C2	1.4603		2.4459	1.5240	3.7890	2.0405	1.1134	1.1029	2.7322	2.6738	2.1748	2.1778	2.1684	4.6102	4.1255	4.0804
C3	1.4603	2.4459		3.7890	1.5240	2.0405	2.7322	2.6738	1.1134	1.1029	4.6102	4.1255	4.0804	2.1748	2.1778	2.1684
C4	2.4617	1.5240	3.7890		4.9200	2.6445	2.1697	2.1603	4.1509	4.0744	1.0986	1.1009	1.0983	5.8691	5.0900	5.0239
C5	2.4617	3.7890	1.5240	4.9200		2.6445	4.1509	4.0744	2.1697	2.1603	5.8691	5.0900	5.0239	1.0986	1.1009	1.0983
H6	1.0233	2.0405	2.0405	2.6445	2.6445		2.4789	2.9322	2.4789	2.9322	3.6639	2.5132	2.9665	3.6639	2.5132	2.9665
H7	2.1518	1.1134	2.7322	2.1697	4.1509	2.4789		1.7699	2.5452	3.0506	2.4992	2.5352	3.0872	4.8417	4.3821	4.6865
H8	2.0767	1.1029	2.6738	2.1603	4.0744	2.9322	1.7699		3.0506	2.4257	2.5023	3.0844	2.5148	4.7591	4.6572	4.2630
H9	2.1518	2.7322	1.1134	4.1509	2.1697	2.4789	2.5452	3.0506		1.7699	4.8417	4.3821	4.6865	2.4992	2.5352	3.0872
H10	2.0767	2.6738	1.1029	4.0744	2.1603	2.9322	3.0506	2.4257	1.7699		4.7591	4.6572	4.2630	2.5023	3.0844	2.5148
H11	3.4165	2.1748	4.6102	1.0986	5.8691	3.6639	2.4992	2.5023	4.8417	4.7591		1.7738	1.7853	6.7560	6.0876	6.0157
H12	2.7621	2.1778	4.1255	1.1009	5.0900	2.5132	2.5352	3.0844	4.3821	4.6572	1.7738		1.7779	6.0876	5.0196	5.2612
H13	2.7029	2.1684	4.0804	1.0983	5.0239	2.9665	3.0872	2.5148	4.6865	4.2630	1.7853	1.7779		6.0157	5.2612	4.8848
H14	3.4165	4.6102	2.1748	5.8691	1.0986	3.6639	4.8417	4.7591	2.4992	2.5023	6.7560	6.0876	6.0157		1.7738	1.7853
H15	2.7621	4.1255	2.1778	5.0900	1.1009	2.5132	4.3821	4.6572	2.5352	3.0844	6.0876	5.0196	5.2612	1.7738		1.7779
H16	2.7029	4.0804	2.1684	5.0239	1.0983	2.9665	4.6865	4.2630	3.0872	2.5148	6.0157	5.2612	4.8848	1.7853	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.139	N1	C2	H7	112.771
N1	C2	H8	107.416	N1	C3	C5	111.139
N1	C3	H9	112.771	N1	C3	H10	107.416
C2	N1	C3	113.751	C2	N1	H6	109.225
C2	C4	H11	111.004	C2	C4	H12	111.103
C2	C4	H13	110.514	C3	N1	H6	109.225
C3	C5	H14	111.004	C3	C5	H15	111.103
C3	C5	H16	110.514	C4	C2	H7	109.727
C4	C2	H8	109.606	C5	C3	H8	151.020
C5	C3	H10	109.606	H7	C2	H8	105.995
H9	C3	H10	105.995	H11	C4	H12	107.503
H11	C4	H13	108.712	H12	C4	H13	107.885
H14	C5	H15	107.503	H14	C5	H16	108.712
H15	C5	H16	107.885

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.180
2	C	-0.051
3	C	-0.051
4	C	-0.291
5	C	-0.291
6	H	0.087
7	H	0.039
8	H	0.076
9	H	0.039
10	H	0.076
11	H	0.090
12	H	0.085
13	H	0.097
14	H	0.090
15	H	0.085
16	H	0.097

	x	y	z	Total
	-0.692	0.310	0.000	0.759
CHELPG
AIM
ESP

	x	y	z
x	8.079	-0.067	0.000
y	-0.067	8.766	0.000
z	0.000	0.000	11.337

<r²>	188.605
(<r²>)^1/2	13.733

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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