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	hartrees
Energy at 0K	-213.821911
Energy at 298.15K	-213.834545
HF Energy	-213.821911
Nuclear repulsion energy	187.683570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3382	0.32
2	A'	3114	3021	47.35
3	A'	3094	3003	70.39
4	A'	3042	2952	52.33
5	A'	3028	2939	13.87
6	A'	2921	2835	189.83
7	A'	1505	1460	1.70
8	A'	1473	1429	2.59
9	A'	1464	1421	13.04
10	A'	1412	1370	2.61
11	A'	1377	1337	0.68
12	A'	1305	1267	4.15
13	A'	1217	1181	1.57
14	A'	1154	1120	12.26
15	A'	1059	1027	7.57
16	A'	893	866	3.55
17	A'	820	796	0.98
18	A'	748	726	72.55
19	A'	423	410	0.20
20	A'	246	239	1.10
21	A'	186	181	0.91
22	A'	110	107	1.22
23	A"	3114	3021	10.96
24	A"	3094	3002	18.73
25	A"	3038	2949	1.93
26	A"	3027	2938	33.17
27	A"	2916	2830	17.58
28	A"	1495	1451	22.02
29	A"	1493	1448	4.54
30	A"	1470	1427	4.51
31	A"	1457	1414	8.23
32	A"	1390	1349	12.19
33	A"	1339	1299	23.57
34	A"	1271	1233	4.19
35	A"	1158	1124	52.92
36	A"	1104	1071	9.08
37	A"	1057	1026	1.32
38	A"	940	913	0.48
39	A"	801	778	0.37
40	A"	427	414	0.33
41	A"	247	240	0.61
42	A"	115	111	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.277	0.000
C2	0.017	0.518	1.226
C3	0.017	0.518	-1.226
C4	0.017	-0.374	2.465
C5	0.017	-0.374	-2.465
H6	-0.786	-0.904	0.000
H7	-0.841	1.221	1.272
H8	0.927	1.138	1.217
H9	-0.841	1.221	-1.272
H10	0.927	1.138	-1.217
H11	0.040	0.234	3.380
H12	-0.888	-0.999	2.503
H13	0.891	-1.039	2.462
H14	0.040	0.234	-3.380
H15	-0.888	-0.999	-2.503
H16	0.891	-1.039	-2.462

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4613	1.4613	2.4667	2.4667	1.0188	2.1448	2.0767	2.1448	2.0767	3.4187	2.7576	2.7216	3.4187	2.7576	2.7216
C2	1.4613		2.4518	1.5263	3.7969	2.0420	1.1107	1.1012	2.7331	2.6795	2.1730	2.1795	2.1719	4.6149	4.1260	4.0978
C3	1.4613	2.4518		3.7969	1.5263	2.0420	2.7331	2.6795	1.1107	1.1012	4.6149	4.1260	4.0978	2.1730	2.1795	2.1719
C4	2.4667	1.5263	3.7969		4.9297	2.6462	2.1690	2.1613	4.1524	4.0827	1.0989	1.1008	1.0983	5.8765	5.0881	5.0482
C5	2.4667	3.7969	1.5263	4.9297		2.6462	4.1524	4.0827	2.1690	2.1613	5.8765	5.0881	5.0482	1.0989	1.1008	1.0983
H6	1.0188	2.0420	2.0420	2.6462	2.6462		2.4772	2.9303	2.4772	2.9303	3.6610	2.5068	2.9823	3.6610	2.5068	2.9823
H7	2.1448	1.1107	2.7331	2.1690	4.1524	2.4772		1.7709	2.5434	3.0539	2.4894	2.5390	3.0868	4.8364	4.3793	4.6962
H8	2.0767	1.1012	2.6795	2.1613	4.0827	2.9303	1.7709		3.0539	2.4337	2.5068	3.0847	2.5091	4.7683	4.6581	4.2757
H9	2.1448	2.7331	1.1107	4.1524	2.1690	2.4772	2.5434	3.0539		1.7709	4.8364	4.3793	4.6962	2.4894	2.5390	3.0868
H10	2.0767	2.6795	1.1012	4.0827	2.1613	2.9303	3.0539	2.4337	1.7709		4.7683	4.6581	4.2757	2.5068	3.0847	2.5091
H11	3.4187	2.1730	4.6149	1.0989	5.8765	3.6610	2.4894	2.5068	4.8364	4.7683		1.7750	1.7853	6.7603	6.0820	6.0399
H12	2.7576	2.1795	4.1260	1.1008	5.0881	2.5068	2.5390	3.0847	4.3793	4.6581	1.7750		1.7797	6.0820	5.0058	5.2745
H13	2.7216	2.1719	4.0978	1.0983	5.0482	2.9823	3.0868	2.5091	4.6962	4.2757	1.7853	1.7797		6.0399	5.2745	4.9249
H14	3.4187	4.6149	2.1730	5.8765	1.0989	3.6610	4.8364	4.7683	2.4894	2.5068	6.7603	6.0820	6.0399		1.7750	1.7853
H15	2.7576	4.1260	2.1795	5.0881	1.1008	2.5068	4.3793	4.6581	2.5390	3.0847	6.0820	5.0058	5.2745	1.7750		1.7797
H16	2.7216	4.0978	2.1719	5.0482	1.0983	2.9823	4.6962	4.2757	3.0868	2.5091	6.0399	5.2745	4.9249	1.7853	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.287	N1	C2	H7	112.287
N1	C2	H8	107.442	N1	C3	C5	111.287
N1	C3	H9	112.287	N1	C3	H10	107.442
C2	N1	C3	114.054	C2	N1	H6	109.550
C2	C4	H11	110.679	C2	C4	H12	111.082
C2	C4	H13	110.630	C3	N1	H6	109.550
C3	C5	H14	110.679	C3	C5	H15	111.082
C3	C5	H16	110.630	C4	C2	H7	109.663
C4	C2	H8	109.619	C5	C3	H8	151.071
C5	C3	H10	109.619	H7	C2	H8	106.376
H9	C3	H10	106.376	H11	C4	H12	107.596
H11	C4	H13	108.690	H12	C4	H13	108.056
H14	C5	H15	107.596	H14	C5	H16	108.690
H15	C5	H16	108.056

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.353
2	C	1.117
3	C	1.117
4	C	0.876
5	C	0.876
6	H	-0.062
7	H	-0.464
8	H	-0.513
9	H	-0.464
10	H	-0.513
11	H	-0.270
12	H	-0.306
13	H	-0.233
14	H	-0.270
15	H	-0.306
16	H	-0.233

	x	y	z	Total
	-0.764	0.430	0.000	0.877
CHELPG
AIM
ESP

	x	y	z
x	8.386	-0.172	0.000
y	-0.172	9.202	0.000
z	0.000	0.000	11.433

<r²>	189.278
(<r²>)^1/2	13.758

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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