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	hartrees
Energy at 0K	-213.608815
Energy at 298.15K	-213.621483
HF Energy	-213.608815
Nuclear repulsion energy	189.167929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3399	0.06
2	A'	3131	3010	36.86
3	A'	3112	2993	57.71
4	A'	3049	2931	58.03
5	A'	3042	2925	4.31
6	A'	2931	2818	173.77
7	A'	1519	1460	3.07
8	A'	1491	1434	2.76
9	A'	1481	1424	15.24
10	A'	1424	1369	2.79
11	A'	1390	1336	1.18
12	A'	1315	1265	3.96
13	A'	1230	1183	2.10
14	A'	1168	1123	14.02
15	A'	1078	1037	7.89
16	A'	901	866	4.07
17	A'	823	791	1.37
18	A'	749	720	73.65
19	A'	426	410	0.26
20	A'	251	241	1.10
21	A'	183	176	0.93
22	A'	109	105	1.15
23	A"	3131	3010	10.51
24	A"	3112	2992	13.91
25	A"	3048	2930	7.19
26	A"	3041	2924	22.58
27	A"	2928	2815	16.09
28	A"	1508	1450	9.76
29	A"	1503	1445	12.79
30	A"	1487	1430	7.70
31	A"	1472	1416	13.29
32	A"	1402	1348	14.15
33	A"	1353	1301	21.21
34	A"	1282	1233	3.72
35	A"	1187	1141	51.20
36	A"	1113	1070	7.30
37	A"	1070	1029	2.95
38	A"	953	916	0.15
39	A"	804	773	0.45
40	A"	425	409	0.42
41	A"	251	241	0.59
42	A"	117	112	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.514	1.214
C3	0.017	0.514	-1.214
C4	0.017	-0.369	2.444
C5	0.017	-0.369	-2.444
H6	-0.777	-0.906	0.000
H7	-0.835	1.215	1.259
H8	0.920	1.132	1.205
H9	-0.835	1.215	-1.259
H10	0.920	1.132	-1.205
H11	0.038	0.231	3.355
H12	-0.881	-0.992	2.481
H13	0.884	-1.031	2.442
H14	0.038	0.231	-3.355
H15	-0.881	-0.992	-2.481
H16	0.884	-1.031	-2.442

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4483	1.4483	2.4460	2.4460	1.0131	2.1295	2.0624	2.1295	2.0624	3.3936	2.7338	2.6992	3.3936	2.7338	2.6992
C2	1.4483		2.4276	1.5144	3.7630	2.0295	1.1045	1.0951	2.7074	2.6555	2.1602	2.1632	2.1557	4.5780	4.0896	4.0625
C3	1.4483	2.4276		3.7630	1.5144	2.0295	2.7074	2.6555	1.1045	1.0951	4.5780	4.0896	4.0625	2.1602	2.1632	2.1557
C4	2.4460	1.5144	3.7630		4.8884	2.6253	2.1547	2.1460	4.1167	4.0485	1.0914	1.0936	1.0911	5.8306	5.0449	5.0066
C5	2.4460	3.7630	1.5144	4.8884		2.6253	4.1167	4.0485	2.1547	2.1460	5.8306	5.0449	5.0066	1.0914	1.0936	1.0911
H6	1.0131	2.0295	2.0295	2.6253	2.6253		2.4674	2.9134	2.4674	2.9134	3.6354	2.4846	2.9562	3.6354	2.4846	2.9562
H7	2.1295	1.1045	2.7074	2.1547	4.1167	2.4674		1.7580	2.5170	3.0263	2.4755	2.5239	3.0664	4.7978	4.3427	4.6580
H8	2.0624	1.0951	2.6555	2.1460	4.0485	2.9134	1.7580		3.0263	2.4108	2.4925	3.0636	2.4920	4.7319	4.6203	4.2409
H9	2.1295	2.7074	1.1045	4.1167	2.1547	2.4674	2.5170	3.0263		1.7580	4.7978	4.3427	4.6580	2.4755	2.5239	3.0664
H10	2.0624	2.6555	1.0951	4.0485	2.1460	2.9134	3.0263	2.4108	1.7580		4.7319	4.6203	4.2409	2.4925	3.0636	2.4920
H11	3.3936	2.1602	4.5780	1.0914	5.8306	3.6354	2.4755	2.4925	4.7978	4.7319		1.7626	1.7729	6.7108	6.0336	5.9933
H12	2.7338	2.1632	4.0896	1.0936	5.0449	2.4846	2.5239	3.0636	4.3427	4.6203	1.7626		1.7665	6.0336	4.9617	5.2301
H13	2.6992	2.1557	4.0625	1.0911	5.0066	2.9562	3.0664	2.4920	4.6580	4.2409	1.7729	1.7665		5.9933	5.2301	4.8842
H14	3.3936	4.5780	2.1602	5.8306	1.0914	3.6354	4.7978	4.7319	2.4755	2.4925	6.7108	6.0336	5.9933		1.7626	1.7729
H15	2.7338	4.0896	2.1632	5.0449	1.0936	2.4846	4.3427	4.6203	2.5239	3.0636	6.0336	4.9617	5.2301	1.7626		1.7665
H16	2.6992	4.0625	2.1557	5.0066	1.0911	2.9562	4.6580	4.2409	3.0664	2.4920	5.9933	5.2301	4.8842	1.7729	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.279	N1	C2	H7	112.370
N1	C2	H8	107.558	N1	C3	C5	111.279
N1	C3	H9	112.370	N1	C3	H10	107.558
C2	N1	C3	113.882	C2	N1	H6	109.815
C2	C4	H11	110.950	C2	C4	H12	111.056
C2	C4	H13	110.612	C3	N1	H6	109.815
C3	C5	H14	110.950	C3	C5	H15	111.056
C3	C5	H16	110.612	C4	C2	H7	109.730
C4	C2	H8	109.605	C5	C3	H8	151.160
C5	C3	H10	109.605	H7	C2	H8	106.119
H9	C3	H10	106.119	H11	C4	H12	107.546
H11	C4	H13	108.644	H12	C4	H13	107.913
H14	C5	H15	107.546	H14	C5	H16	108.644
H15	C5	H16	107.913

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

using model chemistry: PBE1PBE/aug-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	-0.170
2	C	-0.214
3	C	-0.214
4	C	-0.797
5	C	-0.797
6	H	-0.008
7	H	0.200
8	H	0.222
9	H	0.200
10	H	0.222
11	H	0.253
12	H	0.205
13	H	0.221
14	H	0.253
15	H	0.205
16	H	0.221

	x	y	z	Total
	-0.761	0.390	0.000	0.855
CHELPG
AIM
ESP

	x	y	z
x	8.208	-0.153	0.000
y	-0.153	8.996	0.000
z	0.000	0.000	11.129

<r²>	186.163
(<r²>)^1/2	13.644

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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