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	hartrees
Energy at 0K	-213.765621
Energy at 298.15K	-213.778313
HF Energy	-213.765621
Nuclear repulsion energy	188.646709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3385	0.01
2	A'	3160	3008	40.98
3	A'	3140	2989	63.78
4	A'	3077	2929	56.30
5	A'	3064	2916	13.41
6	A'	2953	2811	197.60
7	A'	1533	1460	2.27
8	A'	1508	1436	3.64
9	A'	1499	1426	18.41
10	A'	1439	1370	3.39
11	A'	1400	1333	1.30
12	A'	1326	1262	4.65
13	A'	1235	1176	2.29
14	A'	1173	1117	16.53
15	A'	1080	1028	8.35
16	A'	907	863	5.17
17	A'	830	790	1.39
18	A'	763	726	87.92
19	A'	428	408	0.31
20	A'	255	243	1.41
21	A'	187	178	1.04
22	A'	114	108	1.52
23	A"	3160	3008	10.40
24	A"	3140	2989	15.81
25	A"	3076	2928	1.45
26	A"	3063	2916	34.72
27	A"	2949	2807	17.02
28	A"	1523	1450	12.70
29	A"	1516	1443	10.42
30	A"	1504	1432	9.98
31	A"	1488	1416	17.77
32	A"	1418	1350	18.67
33	A"	1362	1296	21.71
34	A"	1288	1226	4.04
35	A"	1192	1134	51.18
36	A"	1120	1066	8.27
37	A"	1074	1022	3.65
38	A"	957	910	0.06
39	A"	811	772	0.45
40	A"	430	409	0.42
41	A"	256	244	0.68
42	A"	117	111	1.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.516	1.218
C3	0.017	0.516	-1.218
C4	0.017	-0.372	2.451
C5	0.017	-0.372	-2.451
H6	-0.783	-0.902	0.000
H7	-0.836	1.218	1.264
H8	0.923	1.134	1.211
H9	-0.836	1.218	-1.264
H10	0.923	1.134	-1.211
H11	0.051	0.229	3.364
H12	-0.888	-0.988	2.496
H13	0.880	-1.042	2.441
H14	0.051	0.229	-3.364
H15	-0.888	-0.988	-2.496
H16	0.880	-1.042	-2.441

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4529	1.4529	2.4531	2.4531	1.0155	2.1355	2.0674	2.1355	2.0674	3.4018	2.7480	2.7001	3.4018	2.7480	2.7001
C2	1.4529		2.4355	1.5199	3.7749	2.0330	1.1062	1.0964	2.7167	2.6643	2.1655	2.1707	2.1607	4.5907	4.1070	4.0694
C3	1.4529	2.4355		3.7749	1.5199	2.0330	2.7167	2.6643	1.1062	1.0964	4.5907	4.1070	4.0694	2.1655	2.1707	2.1607
C4	2.4531	1.5199	3.7749		4.9025	2.6324	2.1603	2.1510	4.1304	4.0615	1.0932	1.0952	1.0927	5.8461	5.0663	5.0130
C5	2.4531	3.7749	1.5199	4.9025		2.6324	4.1304	4.0615	2.1603	2.1510	5.8461	5.0663	5.0130	1.0932	1.0952	1.0927
H6	1.0155	2.0330	2.0330	2.6324	2.6324		2.4689	2.9187	2.4689	2.9187	3.6455	2.4992	2.9574	3.6455	2.4992	2.9574
H7	2.1355	1.1062	2.7167	2.1603	4.1304	2.4689		1.7622	2.5281	3.0374	2.4851	2.5270	3.0726	4.8149	4.3593	4.6673
H8	2.0674	1.0964	2.6643	2.1510	4.0615	2.9187	1.7622		3.0374	2.4211	2.4931	3.0707	2.4996	4.7438	4.6382	4.2508
H9	2.1355	2.7167	1.1062	4.1304	2.1603	2.4689	2.5281	3.0374		1.7622	4.8149	4.3593	4.6673	2.4851	2.5270	3.0726
H10	2.0674	2.6643	1.0964	4.0615	2.1510	2.9187	3.0374	2.4211	1.7622		4.7438	4.6382	4.2508	2.4931	3.0707	2.4996
H11	3.4018	2.1655	4.5907	1.0932	5.8461	3.6455	2.4851	2.4931	4.8149	4.7438		1.7650	1.7758	6.7277	6.0575	6.0001
H12	2.7480	2.1707	4.1070	1.0952	5.0663	2.4992	2.5270	3.0707	4.3593	4.6382	1.7650		1.7696	6.0575	4.9910	5.2440
H13	2.7001	2.1607	4.0694	1.0927	5.0130	2.9574	3.0726	2.4996	4.6673	4.2508	1.7758	1.7696		6.0001	5.2440	4.8825
H14	3.4018	4.5907	2.1655	5.8461	1.0932	3.6455	4.8149	4.7438	2.4851	2.4931	6.7277	6.0575	6.0001		1.7650	1.7758
H15	2.7480	4.1070	2.1707	5.0663	1.0952	2.4992	4.3593	4.6382	2.5270	3.0707	6.0575	4.9910	5.2440	1.7650		1.7696
H16	2.7001	4.0694	2.1607	5.0130	1.0927	2.9574	4.6673	4.2508	3.0726	2.4996	6.0001	5.2440	4.8825	1.7758	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.198	N1	C2	H7	112.419
N1	C2	H8	107.561	N1	C3	C5	111.198
N1	C3	H9	112.419	N1	C3	H10	107.561
C2	N1	C3	113.894	C2	N1	H6	109.624
C2	C4	H11	110.879	C2	C4	H12	111.179
C2	C4	H13	110.527	C3	N1	H6	109.624
C3	C5	H14	110.879	C3	C5	H15	111.179
C3	C5	H16	110.527	C4	C2	H7	109.693
C4	C2	H8	109.535	C5	C3	H8	151.057
C5	C3	H10	109.535	H7	C2	H8	106.263
H9	C3	H10	106.263	H11	C4	H12	107.515
H11	C4	H13	108.663	H12	C4	H13	107.961
H14	C5	H15	107.515	H14	C5	H16	108.663
H15	C5	H16	107.961

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.319
2	C	-0.141
3	C	-0.141
4	C	-0.637
5	C	-0.637
6	H	0.283
7	H	0.134
8	H	0.153
9	H	0.134
10	H	0.153
11	H	0.166
12	H	0.158
13	H	0.185
14	H	0.166
15	H	0.158
16	H	0.185

	x	y	z	Total
	-0.848	0.442	0.000	0.956
CHELPG
AIM
ESP

	x	y	z
x	7.552	-0.162	0.000
y	-0.162	8.274	0.000
z	0.000	0.000	10.005

<r²>	187.088
(<r²>)^1/2	13.678

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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