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	hartrees
Energy at 0K	-212.492837
Energy at 298.15K	-212.505530
HF Energy	-212.492837
Nuclear repulsion energy	187.907113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3298	1.91
2	A'	3174	3037	33.06
3	A'	3149	3013	54.40
4	A'	3091	2958	47.08
5	A'	3078	2944	8.62
6	A'	2960	2832	154.45
7	A'	1590	1521	2.08
8	A'	1570	1502	3.21
9	A'	1557	1490	19.27
10	A'	1454	1391	9.48
11	A'	1435	1373	0.10
12	A'	1343	1284	1.11
13	A'	1257	1203	2.76
14	A'	1177	1126	9.95
15	A'	1052	1006	2.14
16	A'	922	882	8.99
17	A'	856	819	6.50
18	A'	697	667	104.03
19	A'	422	404	0.91
20	A'	264	253	1.18
21	A'	180	172	1.43
22	A'	103	98	1.56
23	A"	3174	3036	9.17
24	A"	3149	3013	14.55
25	A"	3090	2957	2.20
26	A"	3077	2944	20.01
27	A"	2955	2827	12.58
28	A"	1579	1510	1.38
29	A"	1567	1499	5.12
30	A"	1561	1494	7.04
31	A"	1512	1447	11.20
32	A"	1452	1389	18.55
33	A"	1377	1317	30.24
34	A"	1322	1265	6.96
35	A"	1168	1117	45.80
36	A"	1139	1090	27.35
37	A"	1083	1036	1.28
38	A"	955	913	0.04
39	A"	843	807	0.92
40	A"	417	399	1.40
41	A"	263	252	0.92
42	A"	123	117	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.266	0.000
C2	0.016	0.537	1.231
C3	0.016	0.537	-1.231
C4	0.016	-0.389	2.447
C5	0.016	-0.389	-2.447
H6	-0.769	-0.924	0.000
H7	-0.835	1.239	1.293
H8	0.930	1.139	1.228
H9	-0.835	1.239	-1.293
H10	0.930	1.139	-1.228
H11	0.095	0.181	3.376
H12	-0.908	-0.975	2.483
H13	0.859	-1.078	2.372
H14	0.095	0.181	-3.376
H15	-0.908	-0.975	-2.483
H16	0.859	-1.078	-2.372

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4698	1.4698	2.4506	2.4506	1.0238	2.1589	2.0782	2.1589	2.0782	3.4063	2.7424	2.6451	3.4063	2.7424	2.6451
C2	1.4698		2.4619	1.5290	3.7932	2.0652	1.1048	1.0947	2.7541	2.6916	2.1759	2.1693	2.1498	4.6213	4.1148	4.0374
C3	1.4698	2.4619		3.7932	1.5290	2.0652	2.7541	2.6916	1.1048	1.0947	4.6213	4.1148	4.0374	2.1759	2.1693	2.1498
C4	2.4506	1.5290	3.7932		4.8950	2.6252	2.1700	2.1584	4.1670	4.0842	1.0923	1.0943	1.0912	5.8518	5.0504	4.9410
C5	2.4506	3.7932	1.5290	4.8950		2.6252	4.1670	4.0842	2.1700	2.1584	5.8518	5.0504	4.9410	1.0923	1.0943	1.0912
H6	1.0238	2.0652	2.0652	2.6252	2.6252		2.5209	2.9412	2.5209	2.9412	3.6556	2.4874	2.8807	3.6556	2.4874	2.8807
H7	2.1589	1.1048	2.7541	2.1700	4.1670	2.5209		1.7688	2.5853	3.0786	2.5150	2.5146	3.0666	4.8766	4.3774	4.6550
H8	2.0782	1.0947	2.6916	2.1584	4.0842	2.9412	1.7688		3.0786	2.4559	2.4960	3.0695	2.4963	4.7762	4.6495	4.2288
H9	2.1589	2.7541	1.1048	4.1670	2.1700	2.5209	2.5853	3.0786		1.7688	4.8766	4.3774	4.6550	2.5150	2.5146	3.0666
H10	2.0782	2.6916	1.0947	4.0842	2.1584	2.9412	3.0786	2.4559	1.7688		4.7762	4.6495	4.2288	2.4960	3.0695	2.4963
H11	3.4063	2.1759	4.6213	1.0923	5.8518	3.6556	2.5150	2.4960	4.8766	4.7762		1.7715	1.7822	6.7520	6.0555	5.9337
H12	2.7424	2.1693	4.1148	1.0943	5.0504	2.4874	2.5146	3.0695	4.3774	4.6495	1.7715		1.7732	6.0555	4.9661	5.1676
H13	2.6451	2.1498	4.0374	1.0912	4.9410	2.8807	3.0666	2.4963	4.6550	4.2288	1.7822	1.7732		5.9337	5.1676	4.7441
H14	3.4063	4.6213	2.1759	5.8518	1.0923	3.6556	4.8766	4.7762	2.5150	2.4960	6.7520	6.0555	5.9337		1.7715	1.7822
H15	2.7424	4.1148	2.1693	5.0504	1.0943	2.4874	4.3774	4.6495	2.5146	3.0695	6.0555	4.9661	5.1676	1.7715		1.7732
H16	2.6451	4.0374	2.1498	4.9410	1.0912	2.8807	4.6550	4.2288	3.0666	2.4963	5.9337	5.1676	4.7441	1.7822	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.596	N1	C2	H7	113.212
N1	C2	H8	107.361	N1	C3	C5	109.596
N1	C3	H9	113.212	N1	C3	H10	107.361
C2	N1	C3	113.753	C2	N1	H6	110.554
C2	C4	H11	111.120	C2	C4	H12	110.478
C2	C4	H13	109.119	C3	N1	H6	110.554
C3	C5	H14	111.120	C3	C5	H15	110.478
C3	C5	H16	109.119	C4	C2	H7	109.914
C4	C2	H8	109.598	C5	C3	H8	149.592
C5	C3	H10	109.598	H7	C2	H8	107.056
H9	C3	H10	107.056	H11	C4	H12	108.219
H11	C4	H13	109.407	H12	C4	H13	108.449
H14	C5	H15	108.219	H14	C5	H16	109.407
H15	C5	H16	108.449

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

using model chemistry: B1B95/3-21G

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	-0.589
2	C	-0.251
3	C	-0.251
4	C	-0.615
5	C	-0.615
6	H	0.277
7	H	0.176
8	H	0.218
9	H	0.176
10	H	0.218
11	H	0.204
12	H	0.199
13	H	0.225
14	H	0.204
15	H	0.199
16	H	0.225

	x	y	z	Total
	-0.869	0.380	0.000	0.948
CHELPG
AIM
ESP

	x	y	z
x	6.329	0.164	0.000
y	0.164	6.706	0.000
z	0.000	0.000	8.588

<r²>	187.017
(<r²>)^1/2	13.675

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

using model chemistry: B1B95/3-21G

States and conformations

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