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	hartrees
Energy at 0K	-213.887525
Energy at 298.15K	-213.900124
HF Energy	-213.887525
Nuclear repulsion energy	188.317958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3358	1.19
2	A'	3103	3005	52.33
3	A'	3084	2987	77.84
4	A'	3029	2933	63.95
5	A'	3022	2926	6.14
6	A'	2908	2816	186.34
7	A'	1534	1486	0.96
8	A'	1510	1462	1.92
9	A'	1501	1453	11.98
10	A'	1425	1380	4.08
11	A'	1400	1356	0.06
12	A'	1315	1273	4.20
13	A'	1231	1192	1.44
14	A'	1162	1125	10.99
15	A'	1047	1013	6.61
16	A'	896	867	5.98
17	A'	817	791	0.69
18	A'	753	729	71.25
19	A'	413	400	0.24
20	A'	249	241	0.72
21	A'	175	170	0.69
22	A'	104	100	0.98
23	A"	3103	3005	13.05
24	A"	3084	2986	19.51
25	A"	3027	2931	9.20
26	A"	3021	2925	27.17
27	A"	2904	2812	15.82
28	A"	1524	1475	2.51
29	A"	1509	1461	1.44
30	A"	1506	1458	9.33
31	A"	1477	1430	20.62
32	A"	1413	1368	7.12
33	A"	1351	1309	31.94
34	A"	1284	1243	3.95
35	A"	1144	1108	53.12
36	A"	1109	1073	15.95
37	A"	1061	1027	0.84
38	A"	937	907	0.67
39	A"	801	775	0.44
40	A"	410	397	0.46
41	A"	248	240	0.70
42	A"	117	113	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.520	1.222
C3	0.017	0.520	-1.222
C4	0.017	-0.374	2.455
C5	0.017	-0.374	-2.455
H6	-0.795	-0.891	0.000
H7	-0.834	1.222	1.269
H8	0.924	1.133	1.211
H9	-0.834	1.222	-1.269
H10	0.924	1.133	-1.211
H11	0.059	0.223	3.369
H12	-0.891	-0.983	2.497
H13	0.875	-1.048	2.436
H14	0.059	0.223	-3.369
H15	-0.891	-0.983	-2.497
H16	0.875	-1.048	-2.436

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4604	1.4604	2.4569	2.4569	1.0167	2.1425	2.0701	2.1425	2.0701	3.4062	2.7488	2.6949	3.4062	2.7488	2.6949
C2	1.4604		2.4442	1.5231	3.7843	2.0357	1.1045	1.0948	2.7245	2.6680	2.1674	2.1701	2.1611	4.6005	4.1131	4.0718
C3	1.4604	2.4442		3.7843	1.5231	2.0357	2.7245	2.6680	1.1045	1.0948	4.6005	4.1131	4.0718	2.1674	2.1701	2.1611
C4	2.4569	1.5231	3.7843		4.9102	2.6372	2.1632	2.1547	4.1402	4.0663	1.0922	1.0941	1.0914	5.8544	5.0717	5.0116
C5	2.4569	3.7843	1.5231	4.9102		2.6372	4.1402	4.0663	2.1632	2.1547	5.8544	5.0717	5.0116	1.0922	1.0941	1.0914
H6	1.0167	2.0357	2.0357	2.6372	2.6372		2.4649	2.9189	2.4649	2.9189	3.6495	2.5009	2.9581	3.6495	2.5009	2.9581
H7	2.1425	1.1045	2.7245	2.1632	4.1402	2.4649		1.7613	2.5380	3.0413	2.4909	2.5245	3.0724	4.8274	4.3646	4.6697
H8	2.0701	1.0948	2.6680	2.1547	4.0663	2.9189	1.7613		3.0413	2.4220	2.4964	3.0703	2.5029	4.7486	4.6394	4.2504
H9	2.1425	2.7245	1.1045	4.1402	2.1632	2.4649	2.5380	3.0413		1.7613	4.8274	4.3646	4.6697	2.4909	2.5245	3.0724
H10	2.0701	2.6680	1.0948	4.0663	2.1547	2.9189	3.0413	2.4220	1.7613		4.7486	4.6394	4.2504	2.4964	3.0703	2.5029
H11	3.4062	2.1674	4.6005	1.0922	5.8544	3.6495	2.4909	2.4964	4.8274	4.7486		1.7651	1.7753	6.7372	6.0635	5.9983
H12	2.7488	2.1701	4.1131	1.0941	5.0717	2.5009	2.5245	3.0703	4.3646	4.6394	1.7651		1.7684	6.0635	4.9948	5.2406
H13	2.6949	2.1611	4.0718	1.0914	5.0116	2.9581	3.0724	2.5029	4.6697	4.2504	1.7753	1.7684		5.9983	5.2406	4.8725
H14	3.4062	4.6005	2.1674	5.8544	1.0922	3.6495	4.8274	4.7486	2.4909	2.4964	6.7372	6.0635	5.9983		1.7651	1.7753
H15	2.7488	4.1131	2.1701	5.0717	1.0941	2.5009	4.3646	4.6394	2.5245	3.0703	6.0635	4.9948	5.2406	1.7651		1.7684
H16	2.6949	4.0718	2.1611	5.0116	1.0914	2.9581	4.6697	4.2504	3.0724	2.5029	5.9983	5.2406	4.8725	1.7753	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.856	N1	C2	H7	112.556
N1	C2	H8	107.354	N1	C3	C5	110.856
N1	C3	H9	112.556	N1	C3	H10	107.354
C2	N1	C3	113.606	C2	N1	H6	109.214
C2	C4	H11	110.866	C2	C4	H12	110.966
C2	C4	H13	110.414	C3	N1	H6	109.214
C3	C5	H14	110.866	C3	C5	H15	110.966
C3	C5	H16	110.414	C4	C2	H7	109.801
C4	C2	H8	109.699	C5	C3	H8	150.836
C5	C3	H10	109.699	H7	C2	H8	106.422
H9	C3	H10	106.422	H11	C4	H12	107.682
H11	C4	H13	108.786	H12	C4	H13	108.026
H14	C5	H15	107.682	H14	C5	H16	108.786
H15	C5	H16	108.026

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.220
2	C	-0.004
3	C	-0.004
4	C	-0.223
5	C	-0.223
6	H	0.088
7	H	0.026
8	H	0.058
9	H	0.026
10	H	0.058
11	H	0.068
12	H	0.063
13	H	0.078
14	H	0.068
15	H	0.063
16	H	0.078

	x	y	z	Total
	-0.726	0.375	0.000	0.817
CHELPG
AIM
ESP

	x	y	z
x	7.794	-0.027	0.000
y	-0.027	8.431	0.000
z	0.000	0.000	10.874

<r²>	187.579
(<r²>)^1/2	13.696

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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