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	hartrees
Energy at 0K	-213.772453
Energy at 298.15K	-213.785219
HF Energy	-213.772453
Nuclear repulsion energy	188.705259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3533	1.81
2	A'	3140	3140	55.87
3	A'	3117	3117	85.81
4	A'	3062	3062	62.98
5	A'	3047	3047	17.21
6	A'	2945	2945	199.60
7	A'	1546	1546	3.02
8	A'	1520	1520	4.24
9	A'	1514	1514	18.02
10	A'	1456	1456	2.98
11	A'	1415	1415	2.50
12	A'	1351	1351	4.39
13	A'	1250	1250	1.47
14	A'	1183	1183	17.21
15	A'	1081	1081	7.49
16	A'	920	920	8.01
17	A'	842	842	2.45
18	A'	787	787	78.55
19	A'	436	436	0.32
20	A'	258	258	1.02
21	A'	196	196	0.85
22	A'	126	126	1.42
23	A"	3140	3140	13.50
24	A"	3116	3116	20.93
25	A"	3059	3059	1.92
26	A"	3046	3046	35.49
27	A"	2940	2940	11.30
28	A"	1546	1546	27.70
29	A"	1533	1533	0.00
30	A"	1515	1515	8.69
31	A"	1507	1507	8.32
32	A"	1431	1431	22.60
33	A"	1381	1381	18.08
34	A"	1306	1306	5.52
35	A"	1195	1195	50.00
36	A"	1131	1131	8.23
37	A"	1083	1083	2.29
38	A"	958	958	0.15
39	A"	818	818	0.42
40	A"	438	438	0.62
41	A"	262	262	0.86
42	A"	106	106	1.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.517	1.215
C3	0.017	0.517	-1.215
C4	0.017	-0.371	2.449
C5	0.017	-0.371	-2.449
H6	-0.800	-0.884	0.000
H7	-0.834	1.221	1.259
H8	0.924	1.133	1.209
H9	-0.834	1.221	-1.259
H10	0.924	1.133	-1.209
H11	0.076	0.224	3.364
H12	-0.898	-0.970	2.505
H13	0.866	-1.057	2.423
H14	0.076	0.224	-3.364
H15	-0.898	-0.970	-2.505
H16	0.866	-1.057	-2.423

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4540	1.4540	2.4510	2.4510	1.0152	2.1370	2.0694	2.1370	2.0694	3.4022	2.7542	2.6818	3.4022	2.7542	2.6818
C2	1.4540		2.4302	1.5205	3.7706	2.0264	1.1056	1.0960	2.7093	2.6599	2.1694	2.1708	2.1581	4.5887	4.1093	4.0537
C3	1.4540	2.4302		3.7706	1.5205	2.0264	2.7093	2.6599	1.1056	1.0960	4.5887	4.1093	4.0537	2.1694	2.1708	2.1581
C4	2.4510	1.5205	3.7706		4.8987	2.6325	2.1628	2.1502	4.1242	4.0575	1.0929	1.0952	1.0922	5.8440	5.0734	4.9928
C5	2.4510	3.7706	1.5205	4.8987		2.6325	4.1242	4.0575	2.1628	2.1502	5.8440	5.0734	4.9928	1.0929	1.0952	1.0922
H6	1.0152	2.0264	2.0264	2.6325	2.6325		2.4527	2.9153	2.4527	2.9153	3.6485	2.5081	2.9457	3.6485	2.5081	2.9457
H7	2.1370	1.1056	2.7093	2.1628	4.1242	2.4527		1.7609	2.5173	3.0307	2.5008	2.5217	3.0721	4.8156	4.3554	4.6513
H8	2.0694	1.0960	2.6599	2.1502	4.0575	2.9153	1.7609		3.0307	2.4170	2.4878	3.0695	2.5047	4.7382	4.6400	4.2408
H9	2.1370	2.7093	1.1056	4.1242	2.1628	2.4527	2.5173	3.0307		1.7609	4.8156	4.3554	4.6513	2.5008	2.5217	3.0721
H10	2.0694	2.6599	1.0960	4.0575	2.1502	2.9153	3.0307	2.4170	1.7609		4.7382	4.6400	4.2408	2.4878	3.0695	2.5047
H11	3.4022	2.1694	4.5887	1.0929	5.8440	3.6485	2.5008	2.4878	4.8156	4.7382		1.7648	1.7757	6.7278	6.0677	5.9792
H12	2.7542	2.1708	4.1093	1.0952	5.0734	2.5081	2.5217	3.0695	4.3554	4.6400	1.7648		1.7684	6.0677	5.0095	5.2344
H13	2.6818	2.1581	4.0537	1.0922	4.9928	2.9457	3.0721	2.5047	4.6513	4.2408	1.7757	1.7684		5.9792	5.2344	4.8452
H14	3.4022	4.5887	2.1694	5.8440	1.0929	3.6485	4.8156	4.7382	2.5008	2.4878	6.7278	6.0677	5.9792		1.7648	1.7757
H15	2.7542	4.1093	2.1708	5.0734	1.0952	2.5081	4.3554	4.6400	2.5217	3.0695	6.0677	5.0095	5.2344	1.7648		1.7684
H16	2.6818	4.0537	2.1581	4.9928	1.0922	2.9457	4.6513	4.2408	3.0721	2.5047	5.9792	5.2344	4.8452	1.7757	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.956	N1	C2	H7	112.498
N1	C2	H8	107.668	N1	C3	C5	110.956
N1	C3	H9	112.498	N1	C3	H10	107.668
C2	N1	C3	113.383	C2	N1	H6	109.011
C2	C4	H11	111.162	C2	C4	H12	111.136
C2	C4	H13	110.305	C3	N1	H6	109.011
C3	C5	H14	111.162	C3	C5	H15	111.136
C3	C5	H16	110.305	C4	C2	H7	109.876
C4	C2	H8	109.453	C5	C3	H8	151.024
C5	C3	H10	109.453	H7	C2	H8	106.221
H9	C3	H10	106.221	H11	C4	H12	107.515
H11	C4	H13	108.711	H12	C4	H13	107.893
H14	C5	H15	107.515	H14	C5	H16	108.711
H15	C5	H16	107.893

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

using model chemistry: wB97X-D/6-311G*

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	-0.507
2	C	-0.284
3	C	-0.284
4	C	-0.651
5	C	-0.651
6	H	0.295
7	H	0.179
8	H	0.212
9	H	0.179
10	H	0.212
11	H	0.217
12	H	0.207
13	H	0.226
14	H	0.217
15	H	0.207
16	H	0.226

	x	y	z	Total
	-0.850	0.430	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	7.235	0.044	0.000
y	0.044	7.721	0.000
z	0.000	0.000	9.550

<r²>	186.751
(<r²>)^1/2	13.666

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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