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	hartrees
Energy at 0K	-213.218098
Energy at 298.15K	-213.230813
HF Energy	-212.336152
Nuclear repulsion energy	188.260234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3530	3530
2	A'	3180	3180
3	A'	3159	3159
4	A'	3104	3104
5	A'	3081	3081
6	A'	2987	2987
7	A'	1564	1564
8	A'	1538	1538
9	A'	1529	1529
10	A'	1465	1465
11	A'	1427	1427
12	A'	1336	1336
13	A'	1258	1258
14	A'	1187	1187
15	A'	1083	1083
16	A'	920	920
17	A'	840	840
18	A'	795	795
19	A'	430	430
20	A'	258	258
21	A'	188	188
22	A'	110	110
23	A"	3180	3180
24	A"	3159	3159
25	A"	3101	3101
26	A"	3080	3080
27	A"	2983	2983
28	A"	1554	1554
29	A"	1538	1538
30	A"	1533	1533
31	A"	1508	1508
32	A"	1449	1449
33	A"	1383	1383
34	A"	1304	1304
35	A"	1180	1180
36	A"	1135	1135
37	A"	1085	1085
38	A"	961	961
39	A"	819	819
40	A"	432	432
41	A"	260	260
42	A"	104	104

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.287	0.000
C2	0.018	0.521	1.222
C3	0.018	0.521	-1.222
C4	0.018	-0.372	2.456
C5	0.018	-0.372	-2.456
H6	-0.807	-0.886	0.000
H7	-0.837	1.217	1.262
H8	0.924	1.133	1.206
H9	-0.837	1.217	-1.262
H10	0.924	1.133	-1.206
H11	0.047	0.229	3.367
H12	-0.885	-0.987	2.490
H13	0.883	-1.035	2.443
H14	0.047	0.229	-3.367
H15	-0.885	-0.987	-2.490
H16	0.883	-1.035	-2.443

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4646	1.4646	2.4579	2.4579	1.0186	2.1416	2.0720	2.1416	2.0720	3.4068	2.7396	2.6972	3.4068	2.7396	2.6972
C2	1.4646		2.4432	1.5236	3.7848	2.0370	1.1032	1.0941	2.7175	2.6625	2.1655	2.1675	2.1587	4.5982	4.1067	4.0738
C3	1.4646	2.4432		3.7848	1.5236	2.0370	2.7175	2.6625	1.1032	1.0941	4.5982	4.1067	4.0738	2.1655	2.1675	2.1587
C4	2.4579	1.5236	3.7848		4.9129	2.6415	2.1636	2.1567	4.1332	4.0618	1.0918	1.0931	1.0905	5.8547	5.0657	5.0190
C5	2.4579	3.7848	1.5236	4.9129		2.6415	4.1332	4.0618	2.1636	2.1567	5.8547	5.0657	5.0190	1.0918	1.0931	1.0905
H6	1.0186	2.0370	2.0370	2.6415	2.6415		2.4525	2.9198	2.4525	2.9198	3.6483	2.4934	2.9740	3.6483	2.4934	2.9740
H7	2.1416	1.1032	2.7175	2.1636	4.1332	2.4525		1.7639	2.5244	3.0329	2.4875	2.5238	3.0699	4.8154	4.3521	4.6644
H8	2.0720	1.0941	2.6625	2.1567	4.0618	2.9198	1.7639		3.0329	2.4114	2.5017	3.0691	2.4966	4.7432	4.6291	4.2442
H9	2.1416	2.7175	1.1032	4.1332	2.1636	2.4525	2.5244	3.0329		1.7639	4.8154	4.3521	4.6644	2.4875	2.5238	3.0699
H10	2.0720	2.6625	1.0941	4.0618	2.1567	2.9198	3.0329	2.4114	1.7639		4.7432	4.6291	4.2442	2.5017	3.0691	2.4966
H11	3.4068	2.1655	4.5982	1.0918	5.8547	3.6483	2.4875	2.5017	4.8154	4.7432		1.7660	1.7757	6.7345	6.0545	6.0044
H12	2.7396	2.1675	4.1067	1.0931	5.0657	2.4934	2.5238	3.0691	4.3521	4.6291	1.7660		1.7696	6.0545	4.9801	5.2403
H13	2.6972	2.1587	4.0738	1.0905	5.0190	2.9740	3.0699	2.4966	4.6644	4.2442	1.7757	1.7696		6.0044	5.2403	4.8853
H14	3.4068	4.5982	2.1655	5.8547	1.0918	3.6483	4.8154	4.7432	2.4875	2.5017	6.7345	6.0545	6.0044		1.7660	1.7757
H15	2.7396	4.1067	2.1675	5.0657	1.0931	2.4934	4.3521	4.6291	2.5238	3.0691	6.0545	4.9801	5.2403	1.7660		1.7696
H16	2.6972	4.0738	2.1587	5.0190	1.0905	2.9740	4.6644	4.2442	3.0699	2.4966	6.0044	5.2403	4.8853	1.7757	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.663	N1	C2	H7	112.266
N1	C2	H8	107.264	N1	C3	C5	110.663
N1	C3	H9	112.266	N1	C3	H10	107.264
C2	N1	C3	113.044	C2	N1	H6	108.906
C2	C4	H11	110.700	C2	C4	H12	110.778
C2	C4	H13	110.239	C3	N1	H6	108.906
C3	C5	H14	110.700	C3	C5	H15	110.778
C3	C5	H16	110.239	C4	C2	H7	109.875
C4	C2	H8	109.865	C5	C3	H8	150.890
C5	C3	H10	109.865	H7	C2	H8	106.784
H9	C3	H10	106.784	H11	C4	H12	107.854
H11	C4	H13	108.918	H12	C4	H13	108.272
H14	C5	H15	107.854	H14	C5	H16	108.918
H15	C5	H16	108.272

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

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