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	hartrees
Energy at 0K	-213.108823
Energy at 298.15K	-213.121568
HF Energy	-212.311947
Nuclear repulsion energy	188.007245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3440	3440
2	A'	3144	3144
3	A'	3120	3120
4	A'	3064	3064
5	A'	3049	3049
6	A'	2949	2949
7	A'	1572	1572
8	A'	1543	1543
9	A'	1535	1535
10	A'	1468	1468
11	A'	1429	1429
12	A'	1346	1346
13	A'	1268	1268
14	A'	1191	1191
15	A'	1087	1087
16	A'	929	929
17	A'	844	844
18	A'	807	807
19	A'	433	433
20	A'	266	266
21	A'	190	190
22	A'	113	113
23	A"	3143	3143
24	A"	3120	3120
25	A"	3060	3060
26	A"	3048	3048
27	A"	2945	2945
28	A"	1561	1561
29	A"	1545	1545
30	A"	1539	1539
31	A"	1513	1513
32	A"	1454	1454
33	A"	1386	1386
34	A"	1309	1309
35	A"	1182	1182
36	A"	1136	1136
37	A"	1090	1090
38	A"	964	964
39	A"	822	822
40	A"	434	434
41	A"	267	267
42	A"	111	111

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.293	0.000
C2	0.018	0.521	1.218
C3	0.018	0.521	-1.218
C4	0.018	-0.371	2.455
C5	0.018	-0.371	-2.455
H6	-0.831	-0.868	0.000
H7	-0.835	1.229	1.261
H8	0.931	1.134	1.204
H9	-0.835	1.229	-1.261
H10	0.931	1.134	-1.204
H11	0.061	0.229	3.373
H12	-0.895	-0.983	2.497
H13	0.880	-1.048	2.431
H14	0.061	0.229	-3.373
H15	-0.895	-0.983	-2.497
H16	0.880	-1.048	-2.431

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4649	1.4649	2.4560	2.4560	1.0251	2.1526	2.0784	2.1526	2.0784	3.4137	2.7467	2.6879	3.4137	2.7467	2.6879
C2	1.4649		2.4369	1.5246	3.7800	2.0331	1.1098	1.1005	2.7160	2.6609	2.1751	2.1746	2.1621	4.6013	4.1108	4.0649
C3	1.4649	2.4369		3.7800	1.5246	2.0331	2.7160	2.6609	1.1098	1.1005	4.6013	4.1108	4.0649	2.1751	2.1746	2.1621
C4	2.4560	1.5246	3.7800		4.9095	2.6443	2.1716	2.1597	4.1347	4.0606	1.0981	1.0995	1.0965	5.8591	5.0722	5.0074
C5	2.4560	3.7800	1.5246	4.9095		2.6443	4.1347	4.0606	2.1716	2.1597	5.8591	5.0722	5.0074	1.0981	1.0995	1.0965
H6	1.0251	2.0331	2.0331	2.6443	2.6443		2.4474	2.9263	2.4474	2.9263	3.6576	2.5004	2.9782	3.6576	2.5004	2.9782
H7	2.1526	1.1098	2.7160	2.1716	4.1347	2.4474		1.7703	2.5216	3.0343	2.5037	2.5351	3.0820	4.8250	4.3611	4.6647
H8	2.0784	1.1005	2.6609	2.1597	4.0606	2.9263	1.7703		3.0343	2.4085	2.5064	3.0803	2.5034	4.7467	4.6385	4.2400
H9	2.1526	2.7160	1.1098	4.1347	2.1716	2.4474	2.5216	3.0343		1.7703	4.8250	4.3611	4.6647	2.5037	2.5351	3.0820
H10	2.0784	2.6609	1.1005	4.0606	2.1597	2.9263	3.0343	2.4085	1.7703		4.7467	4.6385	4.2400	2.5064	3.0803	2.5034
H11	3.4137	2.1751	4.6013	1.0981	5.8591	3.6576	2.5037	2.5064	4.8250	4.7467		1.7750	1.7855	6.7468	6.0699	5.9994
H12	2.7467	2.1746	4.1108	1.0995	5.0722	2.5004	2.5351	3.0803	4.3611	4.6385	1.7750		1.7777	6.0699	4.9939	5.2385
H13	2.6879	2.1621	4.0649	1.0965	5.0074	2.9782	3.0820	2.5034	4.6647	4.2400	1.7855	1.7777		5.9994	5.2385	4.8622
H14	3.4137	4.6013	2.1751	5.8591	1.0981	3.6576	4.8250	4.7467	2.5037	2.5064	6.7468	6.0699	5.9994		1.7750	1.7855
H15	2.7467	4.1108	2.1746	5.0722	1.0995	2.5004	4.3611	4.6385	2.5351	3.0803	6.0699	4.9939	5.2385	1.7750		1.7777
H16	2.6879	4.0649	2.1621	5.0074	1.0965	2.9782	4.6647	4.2400	3.0820	2.5034	5.9994	5.2385	4.8622	1.7855	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.465	N1	C2	H7	112.723
N1	C2	H8	107.369	N1	C3	C5	110.465
N1	C3	H9	112.723	N1	C3	H10	107.369
C2	N1	C3	112.554	C2	N1	H6	108.165
C2	C4	H11	111.021	C2	C4	H12	110.895
C2	C4	H13	110.087	C3	N1	H6	108.165
C3	C5	H14	111.021	C3	C5	H15	110.895
C3	C5	H16	110.087	C4	C2	H7	110.042
C4	C2	H8	109.659	C5	C3	H8	150.827
C5	C3	H10	109.659	H7	C2	H8	106.438
H9	C3	H10	106.438	H11	C4	H12	107.747
H11	C4	H13	108.898	H12	C4	H13	108.102
H14	C5	H15	107.747	H14	C5	H16	108.898
H15	C5	H16	108.102

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

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for NH(C2H5)2 (diethylamine)

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

States and conformations

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