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	hartrees
Energy at 0K	-213.750127
Energy at 298.15K	-213.762847
HF Energy	-213.750127
Nuclear repulsion energy	188.655766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3551	0.32
2	A'	3151	3151	40.37
3	A'	3127	3127	59.70
4	A'	3057	3057	67.71
5	A'	3050	3050	6.06
6	A'	2942	2942	159.36
7	A'	1531	1531	1.30
8	A'	1501	1501	2.39
9	A'	1498	1498	11.75
10	A'	1444	1444	2.80
11	A'	1402	1402	0.68
12	A'	1335	1335	4.39
13	A'	1242	1242	1.68
14	A'	1177	1177	16.37
15	A'	1080	1080	5.61
16	A'	914	914	7.15
17	A'	833	833	1.48
18	A'	771	771	72.81
19	A'	433	433	0.32
20	A'	252	252	0.99
21	A'	193	193	0.97
22	A'	126	126	0.99
23	A"	3151	3151	10.38
24	A"	3127	3127	15.08
25	A"	3055	3055	5.06
26	A"	3049	3049	24.67
27	A"	2938	2938	11.31
28	A"	1524	1524	27.36
29	A"	1516	1516	0.22
30	A"	1497	1497	4.50
31	A"	1488	1488	11.63
32	A"	1416	1416	15.73
33	A"	1369	1369	24.69
34	A"	1294	1294	3.85
35	A"	1200	1200	44.15
36	A"	1123	1123	8.06
37	A"	1075	1075	2.32
38	A"	955	955	0.13
39	A"	812	812	0.49
40	A"	433	433	0.40
41	A"	258	258	0.74
42	A"	103	103	0.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.517	1.215
C3	0.017	0.517	-1.215
C4	0.017	-0.372	2.450
C5	0.017	-0.372	-2.450
H6	-0.794	-0.889	0.000
H7	-0.833	1.223	1.262
H8	0.925	1.133	1.208
H9	-0.833	1.223	-1.262
H10	0.925	1.133	-1.208
H11	0.061	0.227	3.364
H12	-0.894	-0.980	2.495
H13	0.874	-1.051	2.431
H14	0.061	0.227	-3.364
H15	-0.894	-0.980	-2.495
H16	0.874	-1.051	-2.431

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4523	1.4523	2.4520	2.4520	1.0147	2.1382	2.0688	2.1382	2.0688	3.4017	2.7470	2.6910	3.4017	2.7470	2.6910
C2	1.4523		2.4294	1.5224	3.7713	2.0274	1.1064	1.0977	2.7119	2.6600	2.1688	2.1703	2.1616	4.5877	4.1028	4.0603
C3	1.4523	2.4294		3.7713	1.5224	2.0274	2.7119	2.6600	1.1064	1.0977	4.5877	4.1028	4.0603	2.1688	2.1703	2.1616
C4	2.4520	1.5224	3.7713		4.9004	2.6321	2.1639	2.1530	4.1289	4.0592	1.0934	1.0959	1.0931	5.8448	5.0649	5.0024
C5	2.4520	3.7713	1.5224	4.9004		2.6321	4.1289	4.0592	2.1639	2.1530	5.8448	5.0649	5.0024	1.0934	1.0959	1.0931
H6	1.0147	2.0274	2.0274	2.6321	2.6321		2.4610	2.9165	2.4610	2.9165	3.6455	2.4986	2.9528	3.6455	2.4986	2.9528
H7	2.1382	1.1064	2.7119	2.1639	4.1289	2.4610		1.7618	2.5233	3.0334	2.4921	2.5258	3.0748	4.8151	4.3555	4.6610
H8	2.0688	1.0977	2.6600	2.1530	4.0592	2.9165	1.7618		3.0334	2.4165	2.4928	3.0712	2.5037	4.7403	4.6357	4.2449
H9	2.1382	2.7119	1.1064	4.1289	2.1639	2.4610	2.5233	3.0334		1.7618	4.8151	4.3555	4.6610	2.4921	2.5258	3.0748
H10	2.0688	2.6600	1.0977	4.0592	2.1530	2.9165	3.0334	2.4165	1.7618		4.7403	4.6357	4.2449	2.4928	3.0712	2.5037
H11	3.4017	2.1688	4.5877	1.0934	5.8448	3.6455	2.4921	2.4928	4.8151	4.7403		1.7673	1.7784	6.7271	6.0573	5.9895
H12	2.7470	2.1703	4.1028	1.0959	5.0649	2.4986	2.5258	3.0712	4.3555	4.6357	1.7673		1.7706	6.0573	4.9899	5.2344
H13	2.6910	2.1616	4.0603	1.0931	5.0024	2.9528	3.0748	2.5037	4.6610	4.2449	1.7784	1.7706		5.9895	5.2344	4.8627
H14	3.4017	4.5877	2.1688	5.8448	1.0934	3.6455	4.8151	4.7403	2.4921	2.4928	6.7271	6.0573	5.9895		1.7673	1.7784
H15	2.7470	4.1028	2.1703	5.0649	1.0959	2.4986	4.3555	4.6357	2.5258	3.0712	6.0573	4.9899	5.2344	1.7673		1.7706
H16	2.6910	4.0603	2.1616	5.0024	1.0931	2.9528	4.6610	4.2449	3.0748	2.5037	5.9895	5.2344	4.8627	1.7784	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.006	N1	C2	H7	112.668
N1	C2	H8	107.630	N1	C3	C5	111.006
N1	C3	H9	112.668	N1	C3	H10	107.630
C2	N1	C3	113.520	C2	N1	H6	109.248
C2	C4	H11	110.946	C2	C4	H12	110.920
C2	C4	H13	110.392	C3	N1	H6	109.248
C3	C5	H14	110.946	C3	C5	H15	110.920
C3	C5	H16	110.392	C4	C2	H7	109.788
C4	C2	H8	109.445	C5	C3	H8	150.999
C5	C3	H10	109.445	H7	C2	H8	106.127
H9	C3	H10	106.127	H11	C4	H12	107.654
H11	C4	H13	108.849	H12	C4	H13	107.975
H14	C5	H15	107.654	H14	C5	H16	108.849
H15	C5	H16	107.975

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	N	-0.342
2	C	-0.125
3	C	-0.125
4	C	-0.434
5	C	-0.434
6	H	0.228
7	H	0.090
8	H	0.120
9	H	0.090
10	H	0.120
11	H	0.134
12	H	0.127
13	H	0.146
14	H	0.134
15	H	0.127
16	H	0.146

	x	y	z	Total
	-0.741	0.317	0.000	0.806
CHELPG
AIM
ESP

	x	y	z
x	7.013	0.108	0.000
y	0.108	7.409	0.000
z	0.000	0.000	9.394

<r²>	186.389
(<r²>)^1/2	13.652

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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