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	hartrees
Energy at 0K	-212.344125
Energy at 298.15K	-212.357106
HF Energy	-212.344125
Nuclear repulsion energy	189.204681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3391	0.19
2	A'	3248	2941	73.20
3	A'	3227	2922	104.25
4	A'	3184	2883	50.54
5	A'	3164	2865	20.37
6	A'	3085	2794	167.41
7	A'	1652	1496	0.29
8	A'	1617	1464	2.12
9	A'	1608	1456	8.09
10	A'	1562	1415	2.31
11	A'	1518	1375	0.19
12	A'	1430	1295	5.82
13	A'	1333	1207	2.46
14	A'	1268	1148	18.99
15	A'	1124	1017	5.26
16	A'	962	871	4.27
17	A'	885	801	3.71
18	A'	823	745	75.60
19	A'	450	408	0.44
20	A'	276	250	1.25
21	A'	199	180	0.93
22	A'	120	108	1.36
23	A"	3247	2941	12.88
24	A"	3226	2921	28.63
25	A"	3176	2876	1.24
26	A"	3163	2864	38.08
27	A"	3076	2785	6.00
28	A"	1645	1490	40.41
29	A"	1637	1482	1.96
30	A"	1614	1461	3.02
31	A"	1603	1451	8.77
32	A"	1535	1390	8.81
33	A"	1480	1340	30.48
34	A"	1391	1259	2.12
35	A"	1252	1134	52.26
36	A"	1207	1093	7.92
37	A"	1144	1036	0.30
38	A"	1000	905	0.56
39	A"	861	780	0.43
40	A"	455	412	0.28
41	A"	276	250	0.56
42	A"	114	103	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.268	0.000
C2	0.017	0.518	1.216
C3	0.017	0.518	-1.216
C4	0.017	-0.376	2.448
C5	0.017	-0.376	-2.448
H6	-0.770	-0.885	0.000
H7	-0.832	1.209	1.266
H8	0.913	1.133	1.218
H9	-0.832	1.209	-1.266
H10	0.913	1.133	-1.218
H11	0.044	0.219	3.356
H12	-0.879	-0.992	2.484
H13	0.877	-1.037	2.439
H14	0.044	0.219	-3.356
H15	-0.879	-0.992	-2.484
H16	0.877	-1.037	-2.439

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4483	1.4483	2.4509	2.4509	1.0002	2.1222	2.0618	2.1222	2.0618	3.3916	2.7382	2.6985	3.3916	2.7382	2.6985
C2	1.4483		2.4326	1.5224	3.7723	2.0168	1.0953	1.0874	2.7124	2.6659	2.1610	2.1656	2.1571	4.5825	4.0959	4.0647
C3	1.4483	2.4326		3.7723	1.5224	2.0168	2.7124	2.6659	1.0953	1.0874	4.5825	4.0959	4.0647	2.1610	2.1656	2.1571
C4	2.4509	1.5224	3.7723		4.8970	2.6218	2.1522	2.1441	4.1264	4.0649	1.0858	1.0876	1.0848	5.8353	5.0510	5.0069
C5	2.4509	3.7723	1.5224	4.8970		2.6218	4.1264	4.0649	2.1522	2.1441	5.8353	5.0510	5.0069	1.0858	1.0876	1.0848
H6	1.0002	2.0168	2.0168	2.6218	2.6218		2.4476	2.8969	2.4476	2.8969	3.6259	2.4889	2.9478	3.6259	2.4889	2.9478
H7	2.1222	1.0953	2.7124	2.1522	4.1264	2.4476		1.7472	2.5312	3.0360	2.4736	2.5163	3.0563	4.8072	4.3483	4.6573
H8	2.0618	1.0874	2.6659	2.1441	4.0649	2.8969	1.7472		3.0360	2.4355	2.4829	3.0550	2.4904	4.7448	4.6297	4.2526
H9	2.1222	2.7124	1.0953	4.1264	2.1522	2.4476	2.5312	3.0360		1.7472	4.8072	4.3483	4.6573	2.4736	2.5163	3.0563
H10	2.0618	2.6659	1.0874	4.0649	2.1441	2.8969	3.0360	2.4355	1.7472		4.7448	4.6297	4.2526	2.4829	3.0550	2.4904
H11	3.3916	2.1610	4.5825	1.0858	5.8353	3.6259	2.4736	2.4829	4.8072	4.7448		1.7547	1.7637	6.7126	6.0357	5.9884
H12	2.7382	2.1656	4.0959	1.0876	5.0510	2.4889	2.5163	3.0550	4.3483	4.6297	1.7547		1.7575	6.0357	4.9684	5.2278
H13	2.6985	2.1571	4.0647	1.0848	5.0069	2.9478	3.0563	2.4904	4.6573	4.2526	1.7637	1.7575		5.9884	5.2278	4.8789
H14	3.3916	4.5825	2.1610	5.8353	1.0858	3.6259	4.8072	4.7448	2.4736	2.4829	6.7126	6.0357	5.9884		1.7547	1.7637
H15	2.7382	4.0959	2.1656	5.0510	1.0876	2.4889	4.3483	4.6297	2.5163	3.0550	6.0357	4.9684	5.2278	1.7547		1.7575
H16	2.6985	4.0647	2.1571	5.0069	1.0848	2.9478	4.6573	4.2526	3.0563	2.4904	5.9884	5.2278	4.8789	1.7637	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.156	N1	C2	H7	112.351
N1	C2	H8	107.957	N1	C3	C5	111.156
N1	C3	H9	112.351	N1	C3	H10	107.957
C2	N1	C3	114.247	C2	N1	H6	109.560
C2	C4	H11	110.782	C2	C4	H12	111.045
C2	C4	H13	110.535	C3	N1	H6	109.560
C3	C5	H14	110.782	C3	C5	H15	111.045
C3	C5	H16	110.535	C4	C2	H7	109.522
C4	C2	H8	109.346	C5	C3	H8	150.989
C5	C3	H10	109.346	H7	C2	H8	106.348
H9	C3	H10	106.348	H11	C4	H12	107.678
H11	C4	H13	108.690	H12	C4	H13	108.003
H14	C5	H15	107.678	H14	C5	H16	108.690
H15	C5	H16	108.003

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

using model chemistry: HF/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	-0.474
2	C	-0.093
3	C	-0.093
4	C	-0.411
5	C	-0.411
6	H	0.247
7	H	0.095
8	H	0.122
9	H	0.095
10	H	0.122
11	H	0.131
12	H	0.124
13	H	0.144
14	H	0.131
15	H	0.124
16	H	0.144

	x	y	z	Total
	-0.788	0.393	0.000	0.881
CHELPG
AIM
ESP

	x	y	z
x	6.724	0.119	0.000
y	0.119	7.048	0.000
z	0.000	0.000	8.827

<r²>	186.334
(<r²>)^1/2	13.650

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

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

States and conformations

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