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	hartrees
Energy at 0K	-213.572890
Energy at 298.15K	-213.585384
HF Energy	-213.572890
Nuclear repulsion energy	187.751301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3364	0.56
2	A'	3045	3011	37.36
3	A'	3027	2993	56.93
4	A'	2963	2930	46.32
5	A'	2957	2924	19.30
6	A'	2833	2801	193.95
7	A'	1468	1452	2.54
8	A'	1445	1429	2.41
9	A'	1436	1420	14.57
10	A'	1368	1352	3.48
11	A'	1343	1328	0.68
12	A'	1270	1256	3.70
13	A'	1186	1173	1.37
14	A'	1122	1109	10.89
15	A'	1034	1022	8.13
16	A'	873	864	4.71
17	A'	795	787	1.21
18	A'	722	714	70.61
19	A'	412	408	0.13
20	A'	244	241	0.93
21	A'	178	176	0.89
22	A'	104	103	1.06
23	A"	3045	3011	10.57
24	A"	3027	2993	14.02
25	A"	2963	2930	26.67
26	A"	2956	2923	5.30
27	A"	2829	2798	22.10
28	A"	1458	1442	3.07
29	A"	1450	1434	8.15
30	A"	1441	1424	9.68
31	A"	1423	1407	13.77
32	A"	1352	1337	11.22
33	A"	1303	1288	25.80
34	A"	1239	1225	4.89
35	A"	1129	1116	54.17
36	A"	1073	1061	11.59
37	A"	1032	1020	2.15
38	A"	918	908	0.33
39	A"	780	771	0.38
40	A"	413	409	0.40
41	A"	244	241	0.59
42	A"	110	109	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.516	1.224
C3	0.017	0.516	-1.224
C4	0.017	-0.371	2.463
C5	0.017	-0.371	-2.463
H6	-0.793	-0.907	0.000
H7	-0.839	1.226	1.270
H8	0.929	1.136	1.212
H9	-0.839	1.226	-1.270
H10	0.929	1.136	-1.212
H11	0.042	0.236	3.379
H12	-0.889	-0.994	2.504
H13	0.888	-1.039	2.461
H14	0.042	0.236	-3.379
H15	-0.889	-0.994	-2.504
H16	0.888	-1.039	-2.461

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4608	1.4608	2.4650	2.4650	1.0229	2.1489	2.0762	2.1489	2.0762	3.4184	2.7571	2.7187	3.4184	2.7571	2.7187
C2	1.4608		2.4478	1.5240	3.7924	2.0439	1.1130	1.1027	2.7306	2.6741	2.1732	2.1777	2.1703	4.6114	4.1235	4.0938
C3	1.4608	2.4478		3.7924	1.5240	2.0439	2.7306	2.6741	1.1130	1.1027	4.6114	4.1235	4.0938	2.1732	2.1777	2.1703
C4	2.4650	1.5240	3.7924		4.9268	2.6478	2.1694	2.1604	4.1497	4.0759	1.0987	1.1009	1.0983	5.8738	5.0881	5.0456
C5	2.4650	3.7924	1.5240	4.9268		2.6478	4.1497	4.0759	2.1694	2.1604	5.8738	5.0881	5.0456	1.0987	1.1009	1.0983
H6	1.0229	2.0439	2.0439	2.6478	2.6478		2.4824	2.9336	2.4824	2.9336	3.6634	2.5078	2.9834	3.6634	2.5078	2.9834
H7	2.1489	1.1130	2.7306	2.1694	4.1497	2.4824		1.7711	2.5400	3.0488	2.4908	2.5408	3.0879	4.8341	4.3793	4.6944
H8	2.0762	1.1027	2.6741	2.1604	4.0759	2.9336	1.7711		3.0488	2.4246	2.5079	3.0845	2.5091	4.7618	4.6539	4.2697
H9	2.1489	2.7306	1.1130	4.1497	2.1694	2.4824	2.5400	3.0488		1.7711	4.8341	4.3793	4.6944	2.4908	2.5408	3.0879
H10	2.0762	2.6741	1.1027	4.0759	2.1604	2.9336	3.0488	2.4246	1.7711		4.7618	4.6539	4.2697	2.5079	3.0845	2.5091
H11	3.4184	2.1732	4.6114	1.0987	5.8738	3.6634	2.4908	2.5079	4.8341	4.7618		1.7740	1.7847	6.7578	6.0824	6.0374
H12	2.7571	2.1777	4.1235	1.1009	5.0881	2.5078	2.5408	3.0845	4.3793	4.6539	1.7740		1.7785	6.0824	5.0088	5.2743
H13	2.7187	2.1703	4.0938	1.0983	5.0456	2.9834	3.0879	2.5091	4.6944	4.2697	1.7847	1.7785		6.0374	5.2743	4.9224
H14	3.4184	4.6114	2.1732	5.8738	1.0987	3.6634	4.8341	4.7618	2.4908	2.5079	6.7578	6.0824	6.0374		1.7740	1.7847
H15	2.7571	4.1235	2.1777	5.0881	1.1009	2.5078	4.3793	4.6539	2.5408	3.0845	6.0824	5.0088	5.2743	1.7740		1.7785
H16	2.7187	4.0938	2.1703	5.0456	1.0983	2.9834	4.6944	4.2697	3.0879	2.5091	6.0374	5.2743	4.9224	1.7847	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.327	N1	C2	H7	112.506
N1	C2	H8	107.351	N1	C3	C5	111.327
N1	C3	H9	112.506	N1	C3	H10	107.351
C2	N1	C3	113.821	C2	N1	H6	109.491
C2	C4	H11	110.869	C2	C4	H12	111.099
C2	C4	H13	110.655	C3	N1	H6	109.491
C3	C5	H14	110.869	C3	C5	H15	111.099
C3	C5	H16	110.655	C4	C2	H7	109.717
C4	C2	H8	109.622	C5	C3	H8	151.147
C5	C3	H10	109.622	H7	C2	H8	106.130
H9	C3	H10	106.130	H11	C4	H12	107.511
H11	C4	H13	108.646	H12	C4	H13	107.940
H14	C5	H15	107.511	H14	C5	H16	108.646
H15	C5	H16	107.940

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

using model chemistry: PBEPBEultrafine/aug-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	-0.120
2	C	-0.142
3	C	-0.142
4	C	-0.707
5	C	-0.707
6	H	-0.025
7	H	0.159
8	H	0.185
9	H	0.159
10	H	0.185
11	H	0.220
12	H	0.172
13	H	0.186
14	H	0.220
15	H	0.172
16	H	0.186

	x	y	z	Total
	-0.728	0.373	0.000	0.817
CHELPG
AIM
ESP

	x	y	z
x	8.689	-0.247	0.000
y	-0.247	9.618	0.000
z	0.000	0.000	11.983

<r²>	189.027
(<r²>)^1/2	13.749

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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