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	hartrees
Energy at 0K	-213.763972
Energy at 298.15K	-213.776657
HF Energy	-213.763972
Nuclear repulsion energy	188.910474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3386	0.30
2	A'	3157	3014	35.71
3	A'	3136	2994	56.97
4	A'	3063	2925	64.21
5	A'	3058	2920	3.72
6	A'	2947	2813	156.25
7	A'	1531	1462	1.34
8	A'	1502	1434	1.78
9	A'	1492	1425	11.85
10	A'	1433	1368	2.92
11	A'	1396	1333	0.54
12	A'	1325	1265	3.93
13	A'	1239	1183	1.50
14	A'	1173	1120	15.01
15	A'	1079	1030	5.79
16	A'	909	868	7.56
17	A'	825	788	1.43
18	A'	767	733	71.66
19	A'	427	408	0.29
20	A'	256	244	0.89
21	A'	184	176	0.93
22	A'	112	106	0.94
23	A"	3157	3014	11.36
24	A"	3136	2994	11.85
25	A"	3062	2923	10.72
26	A"	3057	2919	17.84
27	A"	2942	2808	13.17
28	A"	1519	1450	11.81
29	A"	1511	1442	10.05
30	A"	1498	1430	7.02
31	A"	1481	1414	11.95
32	A"	1409	1345	12.75
33	A"	1359	1297	30.85
34	A"	1286	1228	3.34
35	A"	1192	1138	45.91
36	A"	1117	1067	7.98
37	A"	1072	1023	3.38
38	A"	955	912	0.12
39	A"	807	771	0.44
40	A"	424	404	0.43
41	A"	257	245	0.67
42	A"	119	114	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.516	1.213
C3	0.017	0.516	-1.213
C4	0.017	-0.371	2.447
C5	0.017	-0.371	-2.447
H6	-0.793	-0.888	0.000
H7	-0.832	1.223	1.262
H8	0.924	1.133	1.206
H9	-0.832	1.223	-1.262
H10	0.924	1.133	-1.206
H11	0.060	0.227	3.359
H12	-0.892	-0.981	2.494
H13	0.874	-1.048	2.430
H14	0.060	0.227	-3.359
H15	-0.892	-0.981	-2.494
H16	0.874	-1.048	-2.430

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4501	1.4501	2.4483	2.4483	1.0140	2.1375	2.0660	2.1375	2.0660	3.3976	2.7453	2.6894	3.3976	2.7453	2.6894
C2	1.4501		2.4266	1.5191	3.7658	2.0245	1.1060	1.0970	2.7111	2.6564	2.1658	2.1687	2.1590	4.5820	4.0995	4.0565
C3	1.4501	2.4266		3.7658	1.5191	2.0245	2.7111	2.6564	1.1060	1.0970	4.5820	4.0995	4.0565	2.1658	2.1687	2.1590
C4	2.4483	1.5191	3.7658		4.8931	2.6285	2.1598	2.1503	4.1254	4.0529	1.0926	1.0949	1.0923	5.8369	5.0599	4.9976
C5	2.4483	3.7658	1.5191	4.8931		2.6285	4.1254	4.0529	2.1598	2.1503	5.8369	5.0599	4.9976	1.0926	1.0949	1.0923
H6	1.0140	2.0245	2.0245	2.6285	2.6285		2.4600	2.9132	2.4600	2.9132	3.6412	2.4974	2.9516	3.6412	2.4974	2.9516
H7	2.1375	1.1060	2.7111	2.1598	4.1254	2.4600		1.7589	2.5249	3.0305	2.4867	2.5249	3.0713	4.8112	4.3552	4.6588
H8	2.0660	1.0970	2.6564	2.1503	4.0529	2.9132	1.7589		3.0305	2.4120	2.4905	3.0691	2.5016	4.7338	4.6313	4.2405
H9	2.1375	2.7111	1.1060	4.1254	2.1598	2.4600	2.5249	3.0305		1.7589	4.8112	4.3552	4.6588	2.4867	2.5249	3.0713
H10	2.0660	2.6564	1.0970	4.0529	2.1503	2.9132	3.0305	2.4120	1.7589		4.7338	4.6313	4.2405	2.4905	3.0691	2.5016
H11	3.3976	2.1658	4.5820	1.0926	5.8369	3.6412	2.4867	2.4905	4.8112	4.7338		1.7647	1.7758	6.7188	6.0517	5.9841
H12	2.7453	2.1687	4.0995	1.0949	5.0599	2.4974	2.5249	3.0691	4.3552	4.6313	1.7647		1.7680	6.0517	4.9874	5.2313
H13	2.6894	2.1590	4.0565	1.0923	4.9976	2.9516	3.0713	2.5016	4.6588	4.2405	1.7758	1.7680		5.9841	5.2313	4.8604
H14	3.3976	4.5820	2.1658	5.8369	1.0926	3.6412	4.8112	4.7338	2.4867	2.4905	6.7188	6.0517	5.9841		1.7647	1.7758
H15	2.7453	4.0995	2.1687	5.0599	1.0949	2.4974	4.3552	4.6313	2.5249	3.0691	6.0517	4.9874	5.2313	1.7647		1.7680
H16	2.6894	4.0565	2.1590	4.9976	1.0923	2.9516	4.6588	4.2405	3.0713	2.5016	5.9841	5.2313	4.8604	1.7758	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.071	N1	C2	H7	112.796
N1	C2	H8	107.609	N1	C3	C5	111.071
N1	C3	H9	112.796	N1	C3	H10	107.609
C2	N1	C3	113.589	C2	N1	H6	109.219
C2	C4	H11	110.996	C2	C4	H12	111.088
C2	C4	H13	110.472	C3	N1	H6	109.219
C3	C5	H14	110.996	C3	C5	H15	111.088
C3	C5	H16	110.472	C4	C2	H7	109.718
C4	C2	H8	109.504	C5	C3	H8	151.049
C5	C3	H10	109.504	H7	C2	H8	105.958
H9	C3	H10	105.958	H11	C4	H12	107.555
H11	C4	H13	108.738	H12	C4	H13	107.876
H14	C5	H15	107.555	H14	C5	H16	108.738
H15	C5	H16	107.876

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

using model chemistry: mPW1PW91/6-31G(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	-0.342
2	C	-0.145
3	C	-0.145
4	C	-0.457
5	C	-0.457
6	H	0.233
7	H	0.100
8	H	0.129
9	H	0.100
10	H	0.129
11	H	0.140
12	H	0.135
13	H	0.153
14	H	0.140
15	H	0.135
16	H	0.153

	x	y	z	Total
	-0.730	0.303	0.000	0.791
CHELPG
AIM
ESP

	x	y	z
x	6.954	0.098	0.000
y	0.098	7.377	0.000
z	0.000	0.000	9.488

<r²>	185.946
(<r²>)^1/2	13.636

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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