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	hartrees
Energy at 0K	-213.534173
Energy at 298.15K	-213.546764
HF Energy	-213.534173
Nuclear repulsion energy	187.593921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3347	4.41
2	A'	3054	3022	50.48
3	A'	3033	3001	80.75
4	A'	2971	2940	76.60
5	A'	2965	2934	3.35
6	A'	2833	2804	217.11
7	A'	1494	1478	3.21
8	A'	1471	1455	2.54
9	A'	1460	1444	19.27
10	A'	1388	1374	4.24
11	A'	1358	1344	1.76
12	A'	1294	1280	3.40
13	A'	1204	1191	0.94
14	A'	1132	1120	11.35
15	A'	1040	1030	7.76
16	A'	890	880	10.07
17	A'	807	798	1.08
18	A'	758	750	74.08
19	A'	418	413	0.15
20	A'	258	256	0.67
21	A'	181	180	0.72
22	A'	109	108	1.15
23	A"	3054	3022	15.08
24	A"	3032	3001	16.60
25	A"	2969	2939	17.48
26	A"	2964	2933	19.18
27	A"	2827	2797	19.28
28	A"	1484	1469	5.89
29	A"	1477	1461	7.77
30	A"	1464	1449	12.01
31	A"	1447	1432	8.90
32	A"	1371	1357	18.52
33	A"	1317	1304	28.14
34	A"	1254	1241	6.67
35	A"	1136	1124	54.37
36	A"	1084	1073	12.12
37	A"	1043	1032	3.33
38	A"	926	917	0.33
39	A"	790	782	0.28
40	A"	417	412	0.62
41	A"	260	257	0.84
42	A"	121	120	1.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.286	0.000
C2	0.017	0.518	1.222
C3	0.017	0.518	-1.222
C4	0.017	-0.371	2.462
C5	0.017	-0.371	-2.462
H6	-0.819	-0.881	0.000
H7	-0.837	1.234	1.270
H8	0.932	1.138	1.212
H9	-0.837	1.234	-1.270
H10	0.932	1.138	-1.212
H11	0.084	0.229	3.383
H12	-0.907	-0.971	2.526
H13	0.868	-1.068	2.434
H14	0.084	0.229	-3.383
H15	-0.907	-0.971	-2.526
H16	0.868	-1.068	-2.434

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4627	1.4627	2.4637	2.4637	1.0262	2.1572	2.0813	2.1572	2.0813	3.4222	2.7756	2.6948	3.4222	2.7756	2.6948
C2	1.4627		2.4445	1.5259	3.7902	2.0370	1.1161	1.1048	2.7304	2.6733	2.1808	2.1840	2.1700	4.6145	4.1376	4.0754
C3	1.4627	2.4445		3.7902	1.5259	2.0370	2.7304	2.6733	1.1161	1.1048	4.6145	4.1376	4.0754	2.1808	2.1840	2.1700
C4	2.4637	1.5259	3.7902		4.9244	2.6497	2.1746	2.1625	4.1519	4.0761	1.1008	1.1031	1.1002	5.8760	5.1084	5.0184
C5	2.4637	3.7902	1.5259	4.9244		2.6497	4.1519	4.0761	2.1746	2.1625	5.8760	5.1084	5.0184	1.1008	1.1031	1.1002
H6	1.0262	2.0370	2.0370	2.6497	2.6497		2.4670	2.9340	2.4670	2.9340	3.6727	2.5292	2.9675	3.6727	2.5292	2.9675
H7	2.1572	1.1161	2.7304	2.1746	4.1519	2.4670		1.7728	2.5402	3.0498	2.5146	2.5384	3.0927	4.8486	4.3905	4.6831
H8	2.0813	1.1048	2.6733	2.1625	4.0761	2.9340	1.7728		3.0498	2.4243	2.5013	3.0906	2.5226	4.7600	4.6690	4.2621
H9	2.1572	2.7304	1.1161	4.1519	2.1746	2.4670	2.5402	3.0498		1.7728	4.8486	4.3905	4.6831	2.5146	2.5384	3.0927
H10	2.0813	2.6733	1.1048	4.0761	2.1625	2.9340	3.0498	2.4243	1.7728		4.7600	4.6690	4.2621	2.5013	3.0906	2.5226
H11	3.4222	2.1808	4.6145	1.1008	5.8760	3.6727	2.5146	2.5013	4.8486	4.7600		1.7759	1.7879	6.7654	6.1101	6.0111
H12	2.7756	2.1840	4.1376	1.1031	5.1084	2.5292	2.5384	3.0906	4.3905	4.6690	1.7759		1.7799	6.1101	5.0521	5.2691
H13	2.6948	2.1700	4.0754	1.1002	5.0184	2.9675	3.0927	2.5226	4.6831	4.2621	1.7879	1.7799		6.0111	5.2691	4.8683
H14	3.4222	4.6145	2.1808	5.8760	1.1008	3.6727	4.8486	4.7600	2.5146	2.5013	6.7654	6.1101	6.0111		1.7759	1.7879
H15	2.7756	4.1376	2.1840	5.1084	1.1031	2.5292	4.3905	4.6690	2.5384	3.0906	6.1101	5.0521	5.2691	1.7759		1.7799
H16	2.6948	4.0754	2.1700	5.0184	1.1002	2.9675	4.6831	4.2621	3.0927	2.5226	6.0111	5.2691	4.8683	1.7879	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.027	N1	C2	H7	112.851
N1	C2	H8	107.494	N1	C3	C5	111.027
N1	C3	H9	112.851	N1	C3	H10	107.494
C2	N1	C3	113.350	C2	N1	H6	108.579
C2	C4	H11	111.214	C2	C4	H12	111.328
C2	C4	H13	110.391	C3	N1	H6	108.579
C3	C5	H14	111.214	C3	C5	H15	111.328
C3	C5	H16	110.391	C4	C2	H7	109.821
C4	C2	H8	109.535	C5	C3	H8	151.057
C5	C3	H10	109.535	H7	C2	H8	105.923
H9	C3	H10	105.923	H11	C4	H12	107.369
H11	C4	H13	108.638	H12	C4	H13	107.767
H14	C5	H15	107.369	H14	C5	H16	108.638
H15	C5	H16	107.767

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

using model chemistry: PBEPBE/6-311G*

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	-0.468
2	C	-0.294
3	C	-0.294
4	C	-0.646
5	C	-0.646
6	H	0.288
7	H	0.176
8	H	0.212
9	H	0.176
10	H	0.212
11	H	0.214
12	H	0.206
13	H	0.222
14	H	0.214
15	H	0.206
16	H	0.222

	x	y	z	Total
	-0.800	0.378	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	7.531	-0.019	0.000
y	-0.019	8.126	0.000
z	0.000	0.000	10.391

<r²>	188.928
(<r²>)^1/2	13.745

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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