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	hartrees
Energy at 0K	-213.682546
Energy at 298.15K	-213.695196
HF Energy	-213.682546
Nuclear repulsion energy	189.241656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3394	0.36
2	A'	3162	3028	35.63
3	A'	3141	3008	57.26
4	A'	3067	2938	64.58
5	A'	3062	2933	3.95
6	A'	2948	2824	155.14
7	A'	1529	1464	1.09
8	A'	1499	1436	1.62
9	A'	1489	1426	11.27
10	A'	1428	1368	3.10
11	A'	1391	1332	0.34
12	A'	1319	1264	4.31
13	A'	1235	1183	1.36
14	A'	1170	1121	15.01
15	A'	1080	1034	6.24
16	A'	905	867	7.03
17	A'	821	786	1.29
18	A'	764	732	71.15
19	A'	424	406	0.32
20	A'	254	244	0.91
21	A'	180	172	0.86
22	A'	109	104	0.87
23	A"	3162	3028	11.60
24	A"	3141	3008	11.77
25	A"	3066	2937	9.01
26	A"	3061	2932	19.08
27	A"	2945	2820	12.93
28	A"	1516	1452	8.02
29	A"	1504	1440	10.81
30	A"	1495	1432	7.82
31	A"	1476	1413	16.42
32	A"	1404	1345	11.28
33	A"	1354	1297	32.54
34	A"	1281	1227	3.12
35	A"	1194	1143	45.19
36	A"	1114	1067	7.16
37	A"	1069	1024	3.77
38	A"	954	914	0.13
39	A"	803	769	0.42
40	A"	417	400	0.44
41	A"	255	244	0.66
42	A"	119	114	0.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.515	1.211
C3	0.017	0.515	-1.211
C4	0.017	-0.370	2.442
C5	0.017	-0.370	-2.442
H6	-0.793	-0.889	0.000
H7	-0.831	1.221	1.258
H8	0.923	1.131	1.202
H9	-0.831	1.221	-1.258
H10	0.923	1.131	-1.202
H11	0.059	0.227	3.354
H12	-0.890	-0.980	2.487
H13	0.873	-1.045	2.425
H14	0.059	0.227	-3.354
H15	-0.890	-0.980	-2.487
H16	0.873	-1.045	-2.425

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4480	1.4480	2.4433	2.4433	1.0132	2.1338	2.0625	2.1338	2.0625	3.3919	2.7379	2.6833	3.3919	2.7379	2.6833
C2	1.4480		2.4214	1.5163	3.7581	2.0226	1.1044	1.0955	2.7042	2.6498	2.1627	2.1642	2.1547	4.5737	4.0897	4.0479
C3	1.4480	2.4214		3.7581	1.5163	2.0226	2.7042	2.6498	1.1044	1.0955	4.5737	4.0897	4.0479	2.1627	2.1642	2.1547
C4	2.4433	1.5163	3.7581		4.8833	2.6240	2.1570	2.1474	4.1159	4.0436	1.0910	1.0933	1.0907	5.8262	5.0478	4.9871
C5	2.4433	3.7581	1.5163	4.8833		2.6240	4.1159	4.0436	2.1570	2.1474	5.8262	5.0478	4.9871	1.0910	1.0933	1.0907
H6	1.0132	2.0226	2.0226	2.6240	2.6240		2.4568	2.9095	2.4568	2.9095	3.6353	2.4902	2.9461	3.6353	2.4902	2.9461
H7	2.1338	1.1044	2.7042	2.1570	4.1159	2.4568		1.7567	2.5164	3.0225	2.4842	2.5212	3.0665	4.8010	4.3440	4.6483
H8	2.0625	1.0955	2.6498	2.1474	4.0436	2.9095	1.7567		3.0225	2.4041	2.4888	3.0643	2.4968	4.7243	4.6202	4.2300
H9	2.1338	2.7042	1.1044	4.1159	2.1570	2.4568	2.5164	3.0225		1.7567	4.8010	4.3440	4.6483	2.4842	2.5212	3.0665
H10	2.0625	2.6498	1.0955	4.0436	2.1474	2.9095	3.0225	2.4041	1.7567		4.7243	4.6202	4.2300	2.4888	3.0643	2.4968
H11	3.3919	2.1627	4.5737	1.0910	5.8262	3.6353	2.4842	2.4888	4.8010	4.7243		1.7625	1.7736	6.7074	6.0385	5.9727
H12	2.7379	2.1642	4.0897	1.0933	5.0478	2.4902	2.5212	3.0643	4.3440	4.6202	1.7625		1.7657	6.0385	4.9732	5.2187
H13	2.6833	2.1547	4.0479	1.0907	4.9871	2.9461	3.0665	2.4968	4.6483	4.2300	1.7736	1.7657		5.9727	5.2187	4.8495
H14	3.3919	4.5737	2.1627	5.8262	1.0910	3.6353	4.8010	4.7243	2.4842	2.4888	6.7074	6.0385	5.9727		1.7625	1.7736
H15	2.7379	4.0897	2.1642	5.0478	1.0933	2.4902	4.3440	4.6202	2.5212	3.0643	6.0385	4.9732	5.2187	1.7625		1.7657
H16	2.6833	4.0479	2.1547	4.9871	1.0907	2.9461	4.6483	4.2300	3.0665	2.4968	5.9727	5.2187	4.8495	1.7736	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.008	N1	C2	H7	112.752
N1	C2	H8	107.565	N1	C3	C5	111.008
N1	C3	H9	112.752	N1	C3	H10	107.565
C2	N1	C3	113.472	C2	N1	H6	109.260
C2	C4	H11	111.038	C2	C4	H12	111.019
C2	C4	H13	110.418	C3	N1	H6	109.260
C3	C5	H14	111.038	C3	C5	H15	111.019
C3	C5	H16	110.418	C4	C2	H7	109.791
C4	C2	H8	109.558	C5	C3	H8	151.035
C5	C3	H10	109.558	H7	C2	H8	105.986
H9	C3	H10	105.986	H11	C4	H12	107.590
H11	C4	H13	108.772	H12	C4	H13	107.890
H14	C5	H15	107.590	H14	C5	H16	108.772
H15	C5	H16	107.890

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

using model chemistry: B1B95/6-31G(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	-0.336
2	C	-0.115
3	C	-0.115
4	C	-0.413
5	C	-0.413
6	H	0.223
7	H	0.085
8	H	0.114
9	H	0.085
10	H	0.114
11	H	0.125
12	H	0.121
13	H	0.138
14	H	0.125
15	H	0.121
16	H	0.138

	x	y	z	Total
	-0.721	0.293	0.000	0.778
CHELPG
AIM
ESP

	x	y	z
x	6.960	0.104	0.000
y	0.104	7.383	0.000
z	0.000	0.000	9.502

<r²>	185.306
(<r²>)^1/2	13.613

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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