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	hartrees
Energy at 0K	-213.487574
Energy at 298.15K	-213.500145
HF Energy	-213.487574
Nuclear repulsion energy	187.355419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3322	3.74
2	A'	3077	3033	40.26
3	A'	3055	3011	61.47
4	A'	2986	2943	62.73
5	A'	2980	2938	12.84
6	A'	2845	2804	186.42
7	A'	1509	1488	0.80
8	A'	1484	1462	2.16
9	A'	1473	1452	13.97
10	A'	1401	1381	3.34
11	A'	1368	1349	0.20
12	A'	1294	1276	2.91
13	A'	1211	1194	1.16
14	A'	1139	1123	12.05
15	A'	1046	1031	5.76
16	A'	895	882	12.41
17	A'	810	799	1.94
18	A'	761	751	73.53
19	A'	418	412	0.18
20	A'	255	252	0.90
21	A'	182	179	0.92
22	A'	110	109	1.04
23	A"	3077	3033	11.35
24	A"	3054	3011	14.37
25	A"	2985	2942	22.57
26	A"	2978	2936	7.06
27	A"	2838	2798	18.77
28	A"	1497	1476	3.74
29	A"	1483	1462	4.21
30	A"	1478	1457	11.35
31	A"	1451	1430	17.03
32	A"	1386	1366	13.06
33	A"	1323	1304	38.80
34	A"	1255	1237	4.99
35	A"	1145	1129	48.37
36	A"	1088	1072	12.12
37	A"	1047	1032	4.39
38	A"	931	917	0.20
39	A"	794	783	0.40
40	A"	416	410	0.54
41	A"	258	254	0.73
42	A"	122	121	1.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.287	0.000
C2	0.017	0.518	1.222
C3	0.017	0.518	-1.222
C4	0.017	-0.372	2.465
C5	0.017	-0.372	-2.465
H6	-0.824	-0.880	0.000
H7	-0.836	1.239	1.273
H8	0.936	1.136	1.210
H9	-0.836	1.239	-1.273
H10	0.936	1.136	-1.210
H11	0.067	0.234	3.386
H12	-0.903	-0.983	2.518
H13	0.879	-1.059	2.446
H14	0.067	0.234	-3.386
H15	-0.903	-0.983	-2.518
H16	0.879	-1.059	-2.446

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4636	1.4636	2.4665	2.4665	1.0290	2.1630	2.0816	2.1630	2.0816	3.4257	2.7697	2.7063	3.4257	2.7697	2.7063
C2	1.4636		2.4447	1.5286	3.7933	2.0385	1.1185	1.1072	2.7345	2.6725	2.1824	2.1859	2.1748	4.6170	4.1340	4.0854
C3	1.4636	2.4447		3.7933	1.5286	2.0385	2.7345	2.6725	1.1185	1.1072	4.6170	4.1340	4.0854	2.1824	2.1859	2.1748
C4	2.4665	1.5286	3.7933		4.9300	2.6536	2.1780	2.1665	4.1593	4.0773	1.1031	1.1055	1.1025	5.8821	5.1040	5.0336
C5	2.4665	3.7933	1.5286	4.9300		2.6536	4.1593	4.0773	2.1780	2.1665	5.8821	5.1040	5.0336	1.1031	1.1055	1.1025
H6	1.0290	2.0385	2.0385	2.6536	2.6536		2.4719	2.9368	2.4719	2.9368	3.6735	2.5215	2.9861	3.6735	2.5215	2.9861
H7	2.1630	1.1185	2.7345	2.1780	4.1593	2.4719		1.7765	2.5469	3.0528	2.5074	2.5475	3.0985	4.8510	4.3950	4.6970
H8	2.0816	1.1072	2.6725	2.1665	4.0773	2.9368	1.7765		3.0528	2.4200	2.5106	3.0954	2.5204	4.7633	4.6658	4.2653
H9	2.1630	2.7345	1.1185	4.1593	2.1780	2.4719	2.5469	3.0528		1.7765	4.8510	4.3950	4.6970	2.5074	2.5475	3.0985
H10	2.0816	2.6725	1.1072	4.0773	2.1665	2.9368	3.0528	2.4200	1.7765		4.7633	4.6658	4.2653	2.5106	3.0954	2.5204
H11	3.4257	2.1824	4.6170	1.1031	5.8821	3.6735	2.5074	2.5106	4.8510	4.7633		1.7810	1.7929	6.7711	6.1052	6.0286
H12	2.7697	2.1859	4.1340	1.1055	5.1040	2.5215	2.5475	3.0954	4.3950	4.6658	1.7810		1.7847	6.1052	5.0363	5.2751
H13	2.7063	2.1748	4.0854	1.1025	5.0336	2.9861	3.0985	2.5204	4.6970	4.2653	1.7929	1.7847		6.0286	5.2751	4.8927
H14	3.4257	4.6170	2.1824	5.8821	1.1031	3.6735	4.8510	4.7633	2.5074	2.5106	6.7711	6.1052	6.0286		1.7810	1.7929
H15	2.7697	4.1340	2.1859	5.1040	1.1055	2.5215	4.3950	4.6658	2.5475	3.0954	6.1052	5.0363	5.2751	1.7810		1.7847
H16	2.7063	4.0854	2.1748	5.0336	1.1025	2.9861	4.6970	4.2653	3.0985	2.5204	6.0286	5.2751	4.8927	1.7929	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.016	N1	C2	H7	113.114
N1	C2	H8	107.321	N1	C3	C5	111.016
N1	C3	H9	113.114	N1	C3	H10	107.321
C2	N1	C3	113.262	C2	N1	H6	108.474
C2	C4	H11	111.017	C2	C4	H12	111.151
C2	C4	H13	110.446	C3	N1	H6	108.474
C3	C5	H14	111.017	C3	C5	H15	111.151
C3	C5	H16	110.446	C4	C2	H7	109.762
C4	C2	H8	109.518	C5	C3	H8	150.995
C5	C3	H10	109.518	H7	C2	H8	105.910
H9	C3	H10	105.910	H11	C4	H12	107.491
H11	C4	H13	108.758	H12	C4	H13	107.859
H14	C5	H15	107.491	H14	C5	H16	108.758
H15	C5	H16	107.859

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

using model chemistry: PBEPBE/6-31G*

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	-0.510
2	C	-0.151
3	C	-0.151
4	C	-0.492
5	C	-0.492
6	H	0.288
7	H	0.120
8	H	0.153
9	H	0.120
10	H	0.153
11	H	0.157
12	H	0.151
13	H	0.172
14	H	0.157
15	H	0.151
16	H	0.172

	x	y	z	Total
	-0.787	0.329	0.000	0.854
CHELPG
AIM
ESP

	x	y	z
x	6.967	0.106	0.000
y	0.106	7.375	0.000
z	0.000	0.000	9.587

<r²>	188.728
(<r²>)^1/2	13.738

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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