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	hartrees
Energy at 0K	-213.801657
Energy at 298.15K	-213.814301
HF Energy	-213.801657
Nuclear repulsion energy	188.826460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3392	0.08
2	A'	3117	3008	39.80
3	A'	3099	2991	60.45
4	A'	3037	2931	61.08
5	A'	3032	2926	2.95
6	A'	2919	2817	178.01
7	A'	1518	1465	2.65
8	A'	1492	1440	2.70
9	A'	1482	1431	14.48
10	A'	1420	1371	2.89
11	A'	1390	1342	0.88
12	A'	1313	1267	3.81
13	A'	1225	1182	1.91
14	A'	1162	1122	13.15
15	A'	1065	1028	7.46
16	A'	898	867	4.23
17	A'	822	793	1.23
18	A'	745	719	73.72
19	A'	422	408	0.21
20	A'	248	240	1.10
21	A'	182	176	0.92
22	A'	108	104	1.16
23	A"	3117	3008	10.53
24	A"	3099	2991	15.14
25	A"	3036	2930	10.39
26	A"	3030	2925	21.34
27	A"	2916	2814	17.02
28	A"	1507	1455	5.18
29	A"	1500	1448	12.81
30	A"	1488	1436	7.83
31	A"	1472	1420	14.15
32	A"	1401	1353	12.06
33	A"	1351	1304	22.74
34	A"	1280	1236	3.84
35	A"	1170	1129	53.54
36	A"	1110	1072	9.23
37	A"	1064	1027	1.87
38	A"	946	913	0.25
39	A"	804	776	0.46
40	A"	423	409	0.40
41	A"	248	240	0.58
42	A"	116	112	0.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.515	1.218
C3	0.017	0.515	-1.218
C4	0.017	-0.370	2.450
C5	0.017	-0.370	-2.450
H6	-0.777	-0.906	0.000
H7	-0.835	1.216	1.263
H8	0.920	1.133	1.210
H9	-0.835	1.216	-1.263
H10	0.920	1.133	-1.210
H11	0.040	0.231	3.361
H12	-0.882	-0.992	2.489
H13	0.884	-1.033	2.449
H14	0.040	0.231	-3.361
H15	-0.882	-0.992	-2.489
H16	0.884	-1.033	-2.449

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4521	1.4521	2.4521	2.4521	1.0136	2.1327	2.0655	2.1327	2.0655	3.3989	2.7413	2.7054	3.3989	2.7413	2.7054
C2	1.4521		2.4356	1.5173	3.7734	2.0330	1.1041	1.0947	2.7154	2.6631	2.1618	2.1664	2.1588	4.5874	4.1010	4.0729
C3	1.4521	2.4356		3.7734	1.5173	2.0330	2.7154	2.6631	1.1041	1.0947	4.5874	4.1010	4.0729	2.1618	2.1664	2.1588
C4	2.4521	1.5173	3.7734		4.9007	2.6310	2.1563	2.1482	4.1271	4.0588	1.0913	1.0933	1.0909	5.8422	5.0588	5.0190
C5	2.4521	3.7734	1.5173	4.9007		2.6310	4.1271	4.0588	2.1563	2.1482	5.8422	5.0588	5.0190	1.0913	1.0933	1.0909
H6	1.0136	2.0330	2.0330	2.6310	2.6310		2.4706	2.9162	2.4706	2.9162	3.6409	2.4927	2.9614	3.6409	2.4927	2.9614
H7	2.1327	1.1041	2.7154	2.1563	4.1271	2.4706		1.7576	2.5269	3.0338	2.4767	2.5256	3.0681	4.8082	4.3541	4.6678
H8	2.0655	1.0947	2.6631	2.1482	4.0588	2.9162	1.7576		3.0338	2.4199	2.4930	3.0657	2.4954	4.7413	4.6308	4.2518
H9	2.1327	2.7154	1.1041	4.1271	2.1563	2.4706	2.5269	3.0338		1.7576	4.8082	4.3541	4.6678	2.4767	2.5256	3.0681
H10	2.0655	2.6631	1.0947	4.0588	2.1482	2.9162	3.0338	2.4199	1.7576		4.7413	4.6308	4.2518	2.4930	3.0657	2.4954
H11	3.3989	2.1618	4.5874	1.0913	5.8422	3.6409	2.4767	2.4930	4.8082	4.7413		1.7621	1.7721	6.7216	6.0469	6.0049
H12	2.7413	2.1664	4.1010	1.0933	5.0588	2.4927	2.5256	3.0657	4.3541	4.6308	1.7621		1.7661	6.0469	4.9780	5.2439
H13	2.7054	2.1588	4.0729	1.0909	5.0190	2.9614	3.0681	2.4954	4.6678	4.2518	1.7721	1.7661		6.0049	5.2439	4.8974
H14	3.3989	4.5874	2.1618	5.8422	1.0913	3.6409	4.8082	4.7413	2.4767	2.4930	6.7216	6.0469	6.0049		1.7621	1.7721
H15	2.7413	4.1010	2.1664	5.0588	1.0933	2.4927	4.3541	4.6308	2.5256	3.0657	6.0469	4.9780	5.2439	1.7621		1.7661
H16	2.7054	4.0729	2.1588	5.0190	1.0909	2.9614	4.6678	4.2518	3.0681	2.4954	6.0049	5.2439	4.8974	1.7721	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.317	N1	C2	H7	112.370
N1	C2	H8	107.562	N1	C3	C5	111.317
N1	C3	H9	112.370	N1	C3	H10	107.562
C2	N1	C3	113.990	C2	N1	H6	109.792
C2	C4	H11	110.879	C2	C4	H12	111.125
C2	C4	H13	110.666	C3	N1	H6	109.792
C3	C5	H14	110.879	C3	C5	H15	111.125
C3	C5	H16	110.666	C4	C2	H7	109.682
C4	C2	H8	109.595	C5	C3	H8	151.160
C5	C3	H10	109.595	H7	C2	H8	106.135
H9	C3	H10	106.135	H11	C4	H12	107.526
H11	C4	H13	108.603	H12	C4	H13	107.919
H14	C5	H15	107.526	H14	C5	H16	108.603
H15	C5	H16	107.919

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

using model chemistry: B3PW91/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	-0.184
2	C	-0.162
3	C	-0.162
4	C	-0.764
5	C	-0.764
6	H	-0.014
7	H	0.189
8	H	0.215
9	H	0.189
10	H	0.215
11	H	0.226
12	H	0.189
13	H	0.207
14	H	0.226
15	H	0.189
16	H	0.207

	x	y	z	Total
	-0.760	0.394	0.000	0.856
CHELPG
AIM
ESP

	x	y	z
x	8.205	-0.152	0.000
y	-0.152	8.996	0.000
z	0.000	0.000	11.168

<r²>	186.874
(<r²>)^1/2	13.670

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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