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	hartrees
Energy at 0K	-212.567146
Energy at 298.15K	-212.579883
HF Energy	-212.567146
Nuclear repulsion energy	187.476467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3482	1.04
2	A'	3178	3178	31.55
3	A'	3152	3152	51.04
4	A'	3093	3093	49.30
5	A'	3081	3081	8.39
6	A'	2971	2971	152.86
7	A'	1596	1596	2.31
8	A'	1575	1575	4.06
9	A'	1563	1563	20.21
10	A'	1465	1465	10.62
11	A'	1453	1453	0.10
12	A'	1358	1358	1.05
13	A'	1264	1264	3.07
14	A'	1187	1187	11.91
15	A'	1057	1057	1.98
16	A'	931	931	7.36
17	A'	867	867	6.04
18	A'	692	692	111.77
19	A'	431	431	1.06
20	A'	258	258	1.29
21	A'	191	191	1.84
22	A'	109	109	1.64
23	A"	3177	3177	8.73
24	A"	3152	3152	13.99
25	A"	3091	3091	2.12
26	A"	3080	3080	18.44
27	A"	2966	2966	10.77
28	A"	1584	1584	2.30
29	A"	1575	1575	0.64
30	A"	1568	1568	11.66
31	A"	1531	1531	11.79
32	A"	1463	1463	22.87
33	A"	1394	1394	24.55
34	A"	1334	1334	8.17
35	A"	1181	1181	44.93
36	A"	1151	1151	24.97
37	A"	1092	1092	0.94
38	A"	955	955	0.01
39	A"	854	854	0.98
40	A"	432	432	1.33
41	A"	258	258	1.08
42	A"	118	118	1.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.268	0.000
C2	0.016	0.535	1.233
C3	0.016	0.535	-1.233
C4	0.016	-0.387	2.458
C5	0.016	-0.387	-2.458
H6	-0.759	-0.936	0.000
H7	-0.838	1.236	1.292
H8	0.930	1.140	1.232
H9	-0.838	1.236	-1.292
H10	0.930	1.140	-1.232
H11	0.095	0.192	3.383
H12	-0.910	-0.972	2.498
H13	0.860	-1.077	2.389
H14	0.095	0.192	-3.383
H15	-0.910	-0.972	-2.498
H16	0.860	-1.077	-2.389

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4713	1.4713	2.4610	2.4610	1.0227	2.1587	2.0822	2.1587	2.0822	3.4150	2.7553	2.6596	3.4150	2.7553	2.6596
C2	1.4713		2.4655	1.5335	3.8042	2.0695	1.1061	1.0961	2.7559	2.6973	2.1788	2.1747	2.1561	4.6290	4.1286	4.0530
C3	1.4713	2.4655		3.8042	1.5335	2.0695	2.7559	2.6973	1.1061	1.0961	4.6290	4.1286	4.0530	2.1788	2.1747	2.1561
C4	2.4610	1.5335	3.8042		4.9162	2.6350	2.1729	2.1613	4.1745	4.0967	1.0941	1.0960	1.0930	5.8701	5.0754	4.9678
C5	2.4610	3.8042	1.5335	4.9162		2.6350	4.1745	4.0967	2.1729	2.1613	5.8701	5.0754	4.9678	1.0941	1.0960	1.0930
H6	1.0227	2.0695	2.0695	2.6350	2.6350		2.5280	2.9458	2.5280	2.9458	3.6668	2.5025	2.8891	3.6668	2.5025	2.8891
H7	2.1587	1.1061	2.7559	2.1729	4.1745	2.5280		1.7713	2.5843	3.0829	2.5161	2.5167	3.0718	4.8801	4.3867	4.6671
H8	2.0822	1.0961	2.6973	2.1613	4.0967	2.9458	1.7713		3.0829	2.4636	2.4945	3.0740	2.5020	4.7844	4.6644	4.2460
H9	2.1587	2.7559	1.1061	4.1745	2.1729	2.5280	2.5843	3.0829		1.7713	4.8801	4.3867	4.6671	2.5161	2.5167	3.0718
H10	2.0822	2.6973	1.0961	4.0967	2.1613	2.9458	3.0829	2.4636	1.7713		4.7844	4.6644	4.2460	2.4945	3.0740	2.5020
H11	3.4150	2.1788	4.6290	1.0941	5.8701	3.6668	2.5161	2.4945	4.8801	4.7844		1.7747	1.7849	6.7658	6.0784	5.9587
H12	2.7553	2.1747	4.1286	1.0960	5.0754	2.5025	2.5167	3.0740	4.3867	4.6644	1.7747		1.7768	6.0784	4.9954	5.1981
H13	2.6596	2.1561	4.0530	1.0930	4.9678	2.8891	3.0718	2.5020	4.6671	4.2460	1.7849	1.7768		5.9587	5.1981	4.7771
H14	3.4150	4.6290	2.1788	5.8701	1.0941	3.6668	4.8801	4.7844	2.5161	2.4945	6.7658	6.0784	5.9587		1.7747	1.7849
H15	2.7553	4.1286	2.1747	5.0754	1.0960	2.5025	4.3867	4.6644	2.5167	3.0740	6.0784	4.9954	5.1981	1.7747		1.7768
H16	2.6596	4.0530	2.1561	4.9678	1.0930	2.8891	4.6671	4.2460	3.0718	2.5020	5.9587	5.1981	4.7771	1.7849	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.955	N1	C2	H7	113.003
N1	C2	H8	107.496	N1	C3	C5	109.955
N1	C3	H9	113.003	N1	C3	H10	107.496
C2	N1	C3	113.833	C2	N1	H6	110.879
C2	C4	H11	110.926	C2	C4	H12	110.486
C2	C4	H13	109.203	C3	N1	H6	110.879
C3	C5	H14	110.926	C3	C5	H15	110.486
C3	C5	H16	109.203	C4	C2	H7	109.751
C4	C2	H8	109.428	C5	C3	H8	149.881
C5	C3	H10	109.428	H7	C2	H8	107.097
H9	C3	H10	107.097	H11	C4	H12	108.259
H11	C4	H13	109.397	H12	C4	H13	108.525
H14	C5	H15	108.259	H14	C5	H16	109.397
H15	C5	H16	108.525

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

using model chemistry: wB97X-D/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	-0.599
2	C	-0.241
3	C	-0.241
4	C	-0.620
5	C	-0.620
6	H	0.279
7	H	0.174
8	H	0.216
9	H	0.174
10	H	0.216
11	H	0.206
12	H	0.199
13	H	0.226
14	H	0.206
15	H	0.199
16	H	0.226

	x	y	z	Total
	-0.883	0.382	0.000	0.962
CHELPG
AIM
ESP

	x	y	z
x	6.342	0.161	0.000
y	0.161	6.678	0.000
z	0.000	0.000	8.405

<r²>	188.044
(<r²>)^1/2	13.713

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

using model chemistry: wB97X-D/3-21G

States and conformations

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