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	hartrees
Energy at 0K	-213.570326
Energy at 298.15K	-213.583066
HF Energy	-213.570326
Nuclear repulsion energy	188.974079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3378	1.76
2	A'	3142	3012	50.10
3	A'	3121	2992	81.91
4	A'	3064	2937	60.73
5	A'	3051	2924	14.27
6	A'	2940	2818	198.18
7	A'	1541	1477	3.61
8	A'	1516	1453	3.06
9	A'	1505	1442	19.33
10	A'	1442	1382	3.52
11	A'	1403	1345	2.30
12	A'	1338	1283	4.12
13	A'	1245	1193	1.26
14	A'	1178	1129	15.90
15	A'	1083	1038	8.18
16	A'	914	876	8.10
17	A'	832	797	2.01
18	A'	784	751	77.99
19	A'	431	413	0.28
20	A'	265	254	0.90
21	A'	187	179	0.79
22	A'	114	109	1.32
23	A"	3142	3012	14.37
24	A"	3121	2991	17.08
25	A"	3061	2934	2.73
26	A"	3050	2923	32.34
27	A"	2934	2813	13.51
28	A"	1534	1471	19.80
29	A"	1526	1463	3.97
30	A"	1510	1448	10.47
31	A"	1496	1434	9.00
32	A"	1419	1360	21.38
33	A"	1367	1310	23.02
34	A"	1296	1243	5.18
35	A"	1193	1143	51.25
36	A"	1123	1077	7.58
37	A"	1079	1035	4.14
38	A"	959	919	0.14
39	A"	811	777	0.35
40	A"	429	411	0.64
41	A"	266	255	0.78
42	A"	120	115	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.515	1.213
C3	0.017	0.515	-1.213
C4	0.017	-0.370	2.444
C5	0.017	-0.370	-2.444
H6	-0.801	-0.883	0.000
H7	-0.833	1.222	1.258
H8	0.924	1.132	1.205
H9	-0.833	1.222	-1.258
H10	0.924	1.132	-1.205
H11	0.076	0.225	3.360
H12	-0.897	-0.971	2.502
H13	0.867	-1.056	2.419
H14	0.076	0.225	-3.360
H15	-0.897	-0.971	-2.502
H16	0.867	-1.056	-2.419

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4508	1.4508	2.4460	2.4460	1.0157	2.1365	2.0669	2.1365	2.0669	3.3981	2.7518	2.6789	3.3981	2.7518	2.6789
C2	1.4508		2.4256	1.5166	3.7628	2.0237	1.1067	1.0967	2.7069	2.6551	2.1671	2.1696	2.1557	4.5820	4.1043	4.0477
C3	1.4508	2.4256		3.7628	1.5166	2.0237	2.7069	2.6551	1.1067	1.0967	4.5820	4.1043	4.0477	2.1671	2.1696	2.1557
C4	2.4460	1.5166	3.7628		4.8888	2.6283	2.1598	2.1480	4.1188	4.0495	1.0933	1.0955	1.0926	5.8348	5.0661	4.9850
C5	2.4460	3.7628	1.5166	4.8888		2.6283	4.1188	4.0495	2.1598	2.1480	5.8348	5.0661	4.9850	1.0933	1.0955	1.0926
H6	1.0157	2.0237	2.0237	2.6283	2.6283		2.4526	2.9136	2.4526	2.9136	3.6447	2.5056	2.9437	3.6447	2.5056	2.9437
H7	2.1365	1.1067	2.7069	2.1598	4.1188	2.4526		1.7601	2.5159	3.0270	2.4974	2.5223	3.0707	4.8106	4.3535	4.6479
H8	2.0669	1.0967	2.6551	2.1480	4.0495	2.9136	1.7601		3.0270	2.4106	2.4866	3.0693	2.5031	4.7308	4.6351	4.2344
H9	2.1365	2.7069	1.1067	4.1188	2.1598	2.4526	2.5159	3.0270		1.7601	4.8106	4.3535	4.6479	2.4974	2.5223	3.0707
H10	2.0669	2.6551	1.0967	4.0495	2.1480	2.9136	3.0270	2.4106	1.7601		4.7308	4.6351	4.2344	2.4866	3.0693	2.5031
H11	3.3981	2.1671	4.5820	1.0933	5.8348	3.6447	2.4974	2.4866	4.8106	4.7308		1.7642	1.7754	6.7193	6.0612	5.9720
H12	2.7518	2.1696	4.1043	1.0955	5.0661	2.5056	2.5223	3.0693	4.3535	4.6351	1.7642		1.7679	6.0612	5.0044	5.2288
H13	2.6789	2.1557	4.0477	1.0926	4.9850	2.9437	3.0707	2.5031	4.6479	4.2344	1.7754	1.7679		5.9720	5.2288	4.8388
H14	3.3981	4.5820	2.1671	5.8348	1.0933	3.6447	4.8106	4.7308	2.4974	2.4866	6.7193	6.0612	5.9720		1.7642	1.7754
H15	2.7518	4.1043	2.1696	5.0661	1.0955	2.5056	4.3535	4.6351	2.5223	3.0693	6.0612	5.0044	5.2288	1.7642		1.7679
H16	2.6789	4.0477	2.1557	4.9850	1.0926	2.9437	4.6479	4.2344	3.0707	2.5031	5.9720	5.2288	4.8388	1.7754	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.013	N1	C2	H7	112.618
N1	C2	H8	107.644	N1	C3	C5	111.013
N1	C3	H9	112.618	N1	C3	H10	107.644
C2	N1	C3	113.428	C2	N1	H6	108.987
C2	C4	H11	111.234	C2	C4	H12	111.294
C2	C4	H13	110.355	C3	N1	H6	108.987
C3	C5	H14	111.234	C3	C5	H15	111.294
C3	C5	H16	110.355	C4	C2	H7	109.848
C4	C2	H8	109.507	C5	C3	H8	151.068
C5	C3	H10	109.507	H7	C2	H8	106.031
H9	C3	H10	106.031	H11	C4	H12	107.417
H11	C4	H13	108.619	H12	C4	H13	107.789
H14	C5	H15	107.417	H14	C5	H16	108.619
H15	C5	H16	107.789

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

using model chemistry: PBE1PBE/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	-0.515
2	C	-0.298
3	C	-0.298
4	C	-0.672
5	C	-0.672
6	H	0.302
7	H	0.186
8	H	0.221
9	H	0.186
10	H	0.221
11	H	0.223
12	H	0.214
13	H	0.232
14	H	0.223
15	H	0.214
16	H	0.232

	x	y	z	Total
	-0.836	0.405	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	7.227	0.021	0.000
y	0.021	7.749	0.000
z	0.000	0.000	9.708

<r²>	186.266
(<r²>)^1/2	13.648

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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