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	hartrees
Energy at 0K	-213.738605
Energy at 298.15K	-213.751364
HF Energy	-213.738605
Nuclear repulsion energy	188.772947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3536	0.08
2	A'	3146	3146	30.43
3	A'	3130	3130	59.01
4	A'	3081	3081	40.81
5	A'	3058	3058	11.31
6	A'	2965	2965	144.50
7	A'	1536	1536	2.58
8	A'	1508	1508	4.23
9	A'	1499	1499	16.58
10	A'	1443	1443	3.32
11	A'	1403	1403	2.46
12	A'	1334	1334	4.39
13	A'	1240	1240	1.76
14	A'	1177	1177	15.50
15	A'	1080	1080	7.08
16	A'	915	915	7.01
17	A'	836	836	1.90
18	A'	788	788	71.68
19	A'	432	432	0.36
20	A'	261	261	0.75
21	A'	191	191	0.95
22	A'	114	114	1.19
23	A"	3146	3146	10.54
24	A"	3130	3130	10.78
25	A"	3079	3079	0.54
26	A"	3057	3057	25.41
27	A"	2963	2963	9.78
28	A"	1526	1526	9.40
29	A"	1515	1515	7.27
30	A"	1503	1503	10.39
31	A"	1487	1487	18.15
32	A"	1418	1418	17.51
33	A"	1364	1364	17.48
34	A"	1295	1295	5.15
35	A"	1192	1192	52.29
36	A"	1121	1121	6.42
37	A"	1079	1079	3.69
38	A"	957	957	0.06
39	A"	813	813	0.36
40	A"	432	432	0.63
41	A"	262	262	0.71
42	A"	118	118	1.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.521	1.216
C3	0.017	0.521	-1.216
C4	0.017	-0.374	2.446
C5	0.017	-0.374	-2.446
H6	-0.803	-0.881	0.000
H7	-0.835	1.220	1.258
H8	0.924	1.135	1.207
H9	-0.835	1.220	-1.258
H10	0.924	1.135	-1.207
H11	0.058	0.216	3.363
H12	-0.890	-0.984	2.481
H13	0.876	-1.046	2.418
H14	0.058	0.216	-3.363
H15	-0.890	-0.984	-2.481
H16	0.876	-1.046	-2.418

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4565	1.4565	2.4480	2.4480	1.0166	2.1361	2.0696	2.1361	2.0696	3.4001	2.7335	2.6779	3.4001	2.7335	2.6779
C2	1.4565		2.4318	1.5214	3.7699	2.0290	1.1035	1.0949	2.7085	2.6591	2.1693	2.1652	2.1537	4.5895	4.0932	4.0497
C3	1.4565	2.4318		3.7699	1.5214	2.0290	2.7085	2.6591	1.1035	1.0949	4.5895	4.0932	4.0497	2.1693	2.1652	2.1537
C4	2.4480	1.5214	3.7699		4.8925	2.6296	2.1634	2.1523	4.1219	4.0554	1.0914	1.0936	1.0909	5.8396	5.0470	4.9853
C5	2.4480	3.7699	1.5214	4.8925		2.6296	4.1219	4.0554	2.1634	2.1523	5.8396	5.0470	4.9853	1.0914	1.0936	1.0909
H6	1.0166	2.0290	2.0290	2.6296	2.6296		2.4492	2.9161	2.4492	2.9161	3.6412	2.4846	2.9490	3.6412	2.4846	2.9490
H7	2.1361	1.1035	2.7085	2.1634	4.1219	2.4492		1.7621	2.5160	3.0299	2.4977	2.5214	3.0677	4.8128	4.3407	4.6454
H8	2.0696	1.0949	2.6591	2.1523	4.0554	2.9161	1.7621		3.0299	2.4147	2.4981	3.0659	2.4946	4.7417	4.6240	4.2311
H9	2.1361	2.7085	1.1035	4.1219	2.1634	2.4492	2.5160	3.0299		1.7621	4.8128	4.3407	4.6454	2.4977	2.5214	3.0677
H10	2.0696	2.6591	1.0949	4.0554	2.1523	2.9161	3.0299	2.4147	1.7621		4.7417	4.6240	4.2311	2.4981	3.0659	2.4946
H11	3.4001	2.1693	4.5895	1.0914	5.8396	3.6412	2.4977	2.4981	4.8128	4.7417		1.7659	1.7764	6.7266	6.0411	5.9741
H12	2.7335	2.1652	4.0932	1.0936	5.0470	2.4846	2.5214	3.0659	4.3407	4.6240	1.7659		1.7681	6.0411	4.9619	5.2082
H13	2.6779	2.1537	4.0497	1.0909	4.9853	2.9490	3.0677	2.4946	4.6454	4.2311	1.7764	1.7681		5.9741	5.2082	4.8366
H14	3.4001	4.5895	2.1693	5.8396	1.0914	3.6412	4.8128	4.7417	2.4977	2.4981	6.7266	6.0411	5.9741		1.7659	1.7764
H15	2.7335	4.0932	2.1652	5.0470	1.0936	2.4846	4.3407	4.6240	2.5214	3.0659	6.0411	4.9619	5.2082	1.7659		1.7681
H16	2.6779	4.0497	2.1537	4.9853	1.0909	2.9490	4.6454	4.2311	3.0677	2.4946	5.9741	5.2082	4.8366	1.7764	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.569	N1	C2	H7	112.381
N1	C2	H8	107.579	N1	C3	C5	110.569
N1	C3	H9	112.381	N1	C3	H10	107.579
C2	N1	C3	113.194	C2	N1	H6	108.961
C2	C4	H11	111.186	C2	C4	H12	110.718
C2	C4	H13	109.974	C3	N1	H6	108.961
C3	C5	H14	111.186	C3	C5	H15	110.718
C3	C5	H16	109.974	C4	C2	H7	109.992
C4	C2	H8	109.630	C5	C3	H8	150.777
C5	C3	H10	109.630	H7	C2	H8	106.555
H9	C3	H10	106.555	H11	C4	H12	107.833
H11	C4	H13	108.975	H12	C4	H13	108.067
H14	C5	H15	107.833	H14	C5	H16	108.975
H15	C5	H16	108.067

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

using model chemistry: M06-2X/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	-0.416
2	C	-0.168
3	C	-0.168
4	C	-0.392
5	C	-0.392
6	H	0.199
7	H	0.117
8	H	0.141
9	H	0.117
10	H	0.141
11	H	0.136
12	H	0.129
13	H	0.145
14	H	0.136
15	H	0.129
16	H	0.145

	x	y	z	Total
	-0.816	0.469	0.000	0.941
CHELPG
AIM
ESP

	x	y	z
x	7.215	0.045	0.000
y	0.045	7.714	0.000
z	0.000	0.000	9.819

<r²>	186.443
(<r²>)^1/2	13.654

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

using model chemistry: M06-2X/6-311G**

States and conformations

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