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	hartrees
Energy at 0K	-213.549426
Energy at 298.15K	-213.562108
HF Energy	-213.549426
Nuclear repulsion energy	188.936535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3389	0.26
2	A'	3154	3019	32.88
3	A'	3133	2999	53.82
4	A'	3059	2928	62.13
5	A'	3054	2923	3.67
6	A'	2942	2815	152.17
7	A'	1525	1459	1.52
8	A'	1496	1432	1.74
9	A'	1486	1422	12.21
10	A'	1428	1367	2.93
11	A'	1390	1330	0.66
12	A'	1320	1264	3.92
13	A'	1237	1183	1.45
14	A'	1171	1121	15.16
15	A'	1082	1036	5.98
16	A'	908	869	7.76
17	A'	823	787	1.52
18	A'	768	735	71.02
19	A'	428	410	0.30
20	A'	256	245	0.88
21	A'	184	176	0.93
22	A'	111	107	0.92
23	A"	3154	3019	11.13
24	A"	3133	2998	10.73
25	A"	3058	2926	10.67
26	A"	3053	2922	16.11
27	A"	2937	2811	13.00
28	A"	1514	1448	13.27
29	A"	1505	1440	9.94
30	A"	1492	1428	7.21
31	A"	1475	1412	11.59
32	A"	1402	1342	13.95
33	A"	1354	1295	29.95
34	A"	1281	1226	3.32
35	A"	1196	1144	44.30
36	A"	1114	1066	7.24
37	A"	1071	1025	4.15
38	A"	955	914	0.08
39	A"	805	770	0.44
40	A"	423	405	0.45
41	A"	257	246	0.68
42	A"	120	115	0.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.515	1.212
C3	0.017	0.515	-1.212
C4	0.017	-0.371	2.445
C5	0.017	-0.371	-2.445
H6	-0.796	-0.888	0.000
H7	-0.833	1.224	1.261
H8	0.925	1.133	1.204
H9	-0.833	1.224	-1.261
H10	0.925	1.133	-1.204
H11	0.060	0.228	3.359
H12	-0.893	-0.981	2.492
H13	0.875	-1.049	2.428
H14	0.060	0.228	-3.359
H15	-0.893	-0.981	-2.492
H16	0.875	-1.049	-2.428

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4493	1.4493	2.4467	2.4467	1.0151	2.1381	2.0662	2.1381	2.0662	3.3975	2.7438	2.6877	3.3975	2.7438	2.6877
C2	1.4493		2.4240	1.5184	3.7628	2.0243	1.1076	1.0984	2.7088	2.6539	2.1666	2.1688	2.1590	4.5803	4.0968	4.0537
C3	1.4493	2.4240		3.7628	1.5184	2.0243	2.7088	2.6539	1.1076	1.0984	4.5803	4.0968	4.0537	2.1666	2.1688	2.1590
C4	2.4467	1.5184	3.7628		4.8900	2.6278	2.1608	2.1511	4.1227	4.0498	1.0938	1.0962	1.0936	5.8351	5.0567	4.9943
C5	2.4467	3.7628	1.5184	4.8900		2.6278	4.1227	4.0498	2.1608	2.1511	5.8351	5.0567	4.9943	1.0938	1.0962	1.0936
H6	1.0151	2.0243	2.0243	2.6278	2.6278		2.4598	2.9145	2.4598	2.9145	3.6416	2.4953	2.9517	3.6416	2.4953	2.9517
H7	2.1381	1.1076	2.7088	2.1608	4.1227	2.4598		1.7610	2.5211	3.0284	2.4884	2.5262	3.0733	4.8093	4.3526	4.6571
H8	2.0662	1.0984	2.6539	2.1511	4.0498	2.9145	1.7610		3.0284	2.4077	2.4925	3.0712	2.5023	4.7316	4.6293	4.2373
H9	2.1381	2.7088	1.1076	4.1227	2.1608	2.4598	2.5211	3.0284		1.7610	4.8093	4.3526	4.6571	2.4884	2.5262	3.0733
H10	2.0662	2.6539	1.0984	4.0498	2.1511	2.9145	3.0284	2.4077	1.7610		4.7316	4.6293	4.2373	2.4925	3.0712	2.5023
H11	3.3975	2.1666	4.5803	1.0938	5.8351	3.6416	2.4884	2.4925	4.8093	4.7316		1.7668	1.7782	6.7182	6.0499	5.9822
H12	2.7438	2.1688	4.0968	1.0962	5.0567	2.4953	2.5262	3.0712	4.3526	4.6293	1.7668		1.7701	6.0499	4.9834	5.2282
H13	2.6877	2.1590	4.0537	1.0936	4.9943	2.9517	3.0733	2.5023	4.6571	4.2373	1.7782	1.7701		5.9822	5.2282	4.8563
H14	3.3975	4.5803	2.1666	5.8351	1.0938	3.6416	4.8093	4.7316	2.4884	2.4925	6.7182	6.0499	5.9822		1.7668	1.7782
H15	2.7438	4.0968	2.1688	5.0567	1.0962	2.4953	4.3526	4.6293	2.5262	3.0712	6.0499	4.9834	5.2282	1.7668		1.7701
H16	2.6877	4.0537	2.1590	4.9943	1.0936	2.9517	4.6571	4.2373	3.0733	2.5023	5.9822	5.2282	4.8563	1.7782	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.043	N1	C2	H7	112.805
N1	C2	H8	107.590	N1	C3	C5	111.043
N1	C3	H9	112.805	N1	C3	H10	107.590
C2	N1	C3	113.498	C2	N1	H6	109.185
C2	C4	H11	111.035	C2	C4	H12	111.063
C2	C4	H13	110.441	C3	N1	H6	109.185
C3	C5	H14	111.035	C3	C5	H15	111.063
C3	C5	H16	110.441	C4	C2	H7	109.753
C4	C2	H8	109.528	C5	C3	H8	151.054
C5	C3	H10	109.528	H7	C2	H8	105.935
H9	C3	H10	105.935	H11	C4	H12	107.561
H11	C4	H13	108.762	H12	C4	H13	107.864
H14	C5	H15	107.561	H14	C5	H16	108.762
H15	C5	H16	107.864

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

using model chemistry: PBE1PBE/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	-0.341
2	C	-0.143
3	C	-0.143
4	C	-0.455
5	C	-0.455
6	H	0.231
7	H	0.099
8	H	0.128
9	H	0.099
10	H	0.128
11	H	0.140
12	H	0.135
13	H	0.152
14	H	0.140
15	H	0.135
16	H	0.152

	x	y	z	Total
	-0.727	0.296	0.000	0.785
CHELPG
AIM
ESP

<r²>	185.839
(<r²>)^1/2	13.632

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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