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	hartrees
Energy at 0K	-213.876930
Energy at 298.15K	-213.889611
HF Energy	-213.876930
Nuclear repulsion energy	188.154492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3369	0.40
2	A'	3107	3000	49.73
3	A'	3088	2981	71.90
4	A'	3036	2931	63.58
5	A'	3028	2923	5.61
6	A'	2913	2812	188.03
7	A'	1533	1479	1.93
8	A'	1504	1452	2.98
9	A'	1494	1442	14.58
10	A'	1432	1382	3.13
11	A'	1406	1358	1.18
12	A'	1321	1275	3.86
13	A'	1230	1188	1.72
14	A'	1166	1125	13.38
15	A'	1050	1014	6.61
16	A'	902	871	4.85
17	A'	832	804	0.49
18	A'	756	730	86.37
19	A'	424	409	0.23
20	A'	256	247	1.01
21	A'	186	180	0.89
22	A'	109	105	1.32
23	A"	3107	3000	9.66
24	A"	3088	2981	20.71
25	A"	3033	2928	9.83
26	A"	3026	2922	22.46
27	A"	2908	2807	16.48
28	A"	1521	1468	4.44
29	A"	1512	1459	11.63
30	A"	1500	1448	9.33
31	A"	1483	1432	12.67
32	A"	1417	1368	12.14
33	A"	1363	1316	26.59
34	A"	1288	1244	4.59
35	A"	1150	1110	52.05
36	A"	1118	1080	16.53
37	A"	1066	1029	0.26
38	A"	940	908	0.73
39	A"	815	787	0.39
40	A"	429	414	0.41
41	A"	256	247	0.61
42	A"	115	111	1.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.274	0.000
C2	0.017	0.518	1.226
C3	0.017	0.518	-1.226
C4	0.017	-0.374	2.461
C5	0.017	-0.374	-2.461
H6	-0.781	-0.903	0.000
H7	-0.836	1.218	1.274
H8	0.921	1.135	1.221
H9	-0.836	1.218	-1.274
H10	0.921	1.135	-1.221
H11	0.048	0.226	3.373
H12	-0.886	-0.990	2.502
H13	0.880	-1.041	2.453
H14	0.048	0.226	-3.373
H15	-0.886	-0.990	-2.502
H16	0.880	-1.041	-2.453

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4594	1.4594	2.4629	2.4629	1.0156	2.1394	2.0724	2.1394	2.0724	3.4100	2.7549	2.7110	3.4100	2.7549	2.7110
C2	1.4594		2.4513	1.5234	3.7928	2.0388	1.1045	1.0945	2.7323	2.6803	2.1673	2.1722	2.1638	4.6079	4.1215	4.0875
C3	1.4594	2.4513		3.7928	1.5234	2.0388	2.7323	2.6803	1.1045	1.0945	4.6079	4.1215	4.0875	2.1673	2.1722	2.1638
C4	2.4629	1.5234	3.7928		4.9218	2.6405	2.1609	2.1521	4.1484	4.0804	1.0920	1.0938	1.0912	5.8646	5.0823	5.0334
C5	2.4629	3.7928	1.5234	4.9218		2.6405	4.1484	4.0804	2.1609	2.1521	5.8646	5.0823	5.0334	1.0920	1.0938	1.0912
H6	1.0156	2.0388	2.0388	2.6405	2.6405		2.4744	2.9223	2.4744	2.9223	3.6522	2.5062	2.9655	3.6522	2.5062	2.9655
H7	2.1394	1.1045	2.7323	2.1609	4.1484	2.4744		1.7596	2.5478	3.0525	2.4843	2.5268	3.0723	4.8331	4.3745	4.6838
H8	2.0724	1.0945	2.6803	2.1521	4.0804	2.9223	1.7596		3.0525	2.4419	2.4938	3.0695	2.5014	4.7636	4.6523	4.2704
H9	2.1394	2.7323	1.1045	4.1484	2.1609	2.4744	2.5478	3.0525		1.7596	4.8331	4.3745	4.6838	2.4843	2.5268	3.0723
H10	2.0724	2.6803	1.0945	4.0804	2.1521	2.9223	3.0525	2.4419	1.7596		4.7636	4.6523	4.2704	2.4938	3.0695	2.5014
H11	3.4100	2.1673	4.6079	1.0920	5.8646	3.6522	2.4843	2.4938	4.8331	4.7636		1.7631	1.7732	6.7459	6.0722	6.0198
H12	2.7549	2.1722	4.1215	1.0938	5.0823	2.5062	2.5268	3.0695	4.3745	4.6523	1.7631		1.7675	6.0722	5.0050	5.2609
H13	2.7110	2.1638	4.0875	1.0912	5.0334	2.9655	3.0723	2.5014	4.6838	4.2704	1.7732	1.7675		6.0198	5.2609	4.9057
H14	3.4100	4.6079	2.1673	5.8646	1.0920	3.6522	4.8331	4.7636	2.4843	2.4938	6.7459	6.0722	6.0198		1.7631	1.7732
H15	2.7549	4.1215	2.1722	5.0823	1.0938	2.5062	4.3745	4.6523	2.5268	3.0695	6.0722	5.0050	5.2609	1.7631		1.7675
H16	2.7110	4.0875	2.1638	5.0334	1.0912	2.9655	4.6838	4.2704	3.0723	2.5014	6.0198	5.2609	4.9057	1.7732	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.298	N1	C2	H7	112.377
N1	C2	H8	107.616	N1	C3	C5	111.298
N1	C3	H9	112.377	N1	C3	H10	107.616
C2	N1	C3	114.242	C2	N1	H6	109.627
C2	C4	H11	110.841	C2	C4	H12	111.124
C2	C4	H13	110.617	C3	N1	H6	109.627
C3	C5	H14	110.841	C3	C5	H15	111.124
C3	C5	H16	110.617	C4	C2	H7	109.598
C4	C2	H8	109.489	C5	C3	H8	151.041
C5	C3	H10	109.489	H7	C2	H8	106.290
H9	C3	H10	106.290	H11	C4	H12	107.531
H11	C4	H13	108.626	H12	C4	H13	107.985
H14	C5	H15	107.531	H14	C5	H16	108.626
H15	C5	H16	107.985

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

using model chemistry: B3LYP/TZVP

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	-0.272
2	C	-0.133
3	C	-0.133
4	C	-0.343
5	C	-0.343
6	H	0.179
7	H	0.079
8	H	0.108
9	H	0.079
10	H	0.108
11	H	0.113
12	H	0.102
13	H	0.121
14	H	0.113
15	H	0.102
16	H	0.121

	x	y	z	Total
	-0.797	0.410	0.000	0.896
CHELPG
AIM
ESP

	x	y	z
x	7.846	-0.041	0.000
y	-0.041	8.338	0.000
z	0.000	0.000	10.434

<r²>	188.567
(<r²>)^1/2	13.732

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

using model chemistry: B3LYP/TZVP

States and conformations

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