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	hartrees
Energy at 0K	-213.561276
Energy at 298.15K	-213.573994
HF Energy	-213.561276
Nuclear repulsion energy	188.826802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3373	0.78
2	A'	3163	3019	38.11
3	A'	3141	2997	60.13
4	A'	3069	2929	68.34
5	A'	3062	2922	5.66
6	A'	2947	2812	170.82
7	A'	1540	1470	1.00
8	A'	1512	1443	2.30
9	A'	1501	1432	13.62
10	A'	1443	1377	3.02
11	A'	1401	1337	0.69
12	A'	1328	1267	3.53
13	A'	1242	1186	1.52
14	A'	1178	1124	15.82
15	A'	1083	1033	6.28
16	A'	912	870	8.14
17	A'	830	792	1.58
18	A'	778	742	81.78
19	A'	431	411	0.30
20	A'	262	250	1.04
21	A'	187	178	0.94
22	A'	113	108	1.18
23	A"	3163	3019	10.81
24	A"	3141	2997	13.63
25	A"	3067	2927	6.10
26	A"	3061	2921	22.37
27	A"	2941	2807	14.16
28	A"	1528	1458	10.14
29	A"	1517	1448	10.93
30	A"	1507	1439	8.78
31	A"	1488	1420	16.82
32	A"	1420	1355	16.08
33	A"	1362	1300	29.16
34	A"	1289	1230	3.83
35	A"	1197	1142	46.01
36	A"	1121	1069	7.60
37	A"	1076	1027	5.20
38	A"	959	915	0.04
39	A"	812	775	0.47
40	A"	429	409	0.57
41	A"	263	251	0.72
42	A"	121	116	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.516	1.214
C3	0.017	0.516	-1.214
C4	0.017	-0.372	2.446
C5	0.017	-0.372	-2.446
H6	-0.800	-0.885	0.000
H7	-0.832	1.226	1.264
H8	0.926	1.133	1.207
H9	-0.832	1.226	-1.264
H10	0.926	1.133	-1.207
H11	0.062	0.225	3.361
H12	-0.893	-0.981	2.493
H13	0.874	-1.050	2.427
H14	0.062	0.225	-3.361
H15	-0.893	-0.981	-2.493
H16	0.874	-1.050	-2.427

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4510	1.4510	2.4477	2.4477	1.0170	2.1409	2.0675	2.1409	2.0675	3.3992	2.7456	2.6867	3.3992	2.7456	2.6867
C2	1.4510		2.4277	1.5188	3.7660	2.0256	1.1078	1.0982	2.7138	2.6582	2.1677	2.1697	2.1585	4.5848	4.1004	4.0548
C3	1.4510	2.4277		3.7660	1.5188	2.0256	2.7138	2.6582	1.1078	1.0982	4.5848	4.1004	4.0548	2.1677	2.1697	2.1585
C4	2.4477	1.5188	3.7660		4.8918	2.6291	2.1613	2.1505	4.1277	4.0538	1.0938	1.0962	1.0934	5.8381	5.0592	4.9936
C5	2.4477	3.7660	1.5188	4.8918		2.6291	4.1277	4.0538	2.1613	2.1505	5.8381	5.0592	4.9936	1.0938	1.0962	1.0934
H6	1.0170	2.0256	2.0256	2.6291	2.6291		2.4607	2.9162	2.4607	2.9162	3.6432	2.4969	2.9526	3.6432	2.4969	2.9526
H7	2.1409	1.1078	2.7138	2.1613	4.1277	2.4607		1.7612	2.5281	3.0339	2.4900	2.5274	3.0732	4.8162	4.3582	4.6598
H8	2.0675	1.0982	2.6582	2.1505	4.0538	2.9162	1.7612		3.0339	2.4139	2.4924	3.0710	2.5009	4.7372	4.6334	4.2391
H9	2.1409	2.7138	1.1078	4.1277	2.1613	2.4607	2.5281	3.0339		1.7612	4.8162	4.3582	4.6598	2.4900	2.5274	3.0732
H10	2.0675	2.6582	1.0982	4.0538	2.1505	2.9162	3.0339	2.4139	1.7612		4.7372	4.6334	4.2391	2.4924	3.0710	2.5009
H11	3.3992	2.1677	4.5848	1.0938	5.8381	3.6432	2.4900	2.4924	4.8162	4.7372		1.7663	1.7777	6.7228	6.0535	5.9822
H12	2.7456	2.1697	4.1004	1.0962	5.0592	2.4969	2.5274	3.0710	4.3582	4.6334	1.7663		1.7699	6.0535	4.9867	5.2281
H13	2.6867	2.1585	4.0548	1.0934	4.9936	2.9526	3.0732	2.5009	4.6598	4.2391	1.7777	1.7699		5.9822	5.2281	4.8531
H14	3.3992	4.5848	2.1677	5.8381	1.0938	3.6432	4.8162	4.7372	2.4900	2.4924	6.7228	6.0535	5.9822		1.7663	1.7777
H15	2.7456	4.1004	2.1697	5.0592	1.0962	2.4969	4.3582	4.6334	2.5274	3.0710	6.0535	4.9867	5.2281	1.7663		1.7699
H16	2.6867	4.0548	2.1585	4.9936	1.0934	2.9526	4.6598	4.2391	3.0732	2.5009	5.9822	5.2281	4.8531	1.7777	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.993	N1	C2	H7	112.894
N1	C2	H8	107.595	N1	C3	C5	110.993
N1	C3	H9	112.894	N1	C3	H10	107.595
C2	N1	C3	113.559	C2	N1	H6	109.055
C2	C4	H11	111.095	C2	C4	H12	111.110
C2	C4	H13	110.390	C3	N1	H6	109.055
C3	C5	H14	111.095	C3	C5	H15	111.110
C3	C5	H16	110.390	C4	C2	H7	109.756
C4	C2	H8	109.471	C5	C3	H8	150.969
C5	C3	H10	109.471	H7	C2	H8	105.944
H9	C3	H10	105.944	H11	C4	H12	107.521
H11	C4	H13	108.736	H12	C4	H13	107.871
H14	C5	H15	107.521	H14	C5	H16	108.736
H15	C5	H16	107.871

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.518
2	C	-0.081
3	C	-0.081
4	C	-0.402
5	C	-0.402
6	H	0.248
7	H	0.095
8	H	0.127
9	H	0.095
10	H	0.127
11	H	0.128
12	H	0.123
13	H	0.145
14	H	0.128
15	H	0.123
16	H	0.145

	x	y	z	Total
	-0.799	0.345	0.000	0.871
CHELPG
AIM
ESP

	x	y	z
x	6.887	0.119	0.000
y	0.119	7.255	0.000
z	0.000	0.000	9.234

<r²>	186.090
(<r²>)^1/2	13.641

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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