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	hartrees
Energy at 0K	-213.710970
Energy at 298.15K	-213.723538
HF Energy	-213.710970
Nuclear repulsion energy	186.551843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3340	6.59
2	A'	3027	3019	67.06
3	A'	3007	2999	96.36
4	A'	2958	2950	77.50
5	A'	2951	2944	3.36
6	A'	2821	2814	225.96
7	A'	1506	1502	1.83
8	A'	1483	1479	2.41
9	A'	1473	1469	16.17
10	A'	1395	1391	4.31
11	A'	1375	1371	0.64
12	A'	1298	1295	3.44
13	A'	1207	1204	1.26
14	A'	1129	1126	9.10
15	A'	1010	1007	5.38
16	A'	890	888	10.22
17	A'	812	810	0.71
18	A'	754	752	72.56
19	A'	412	411	0.08
20	A'	254	254	0.69
21	A'	183	183	0.71
22	A'	108	108	1.19
23	A"	3027	3019	14.02
24	A"	3006	2999	24.79
25	A"	2955	2947	23.43
26	A"	2949	2941	17.52
27	A"	2813	2806	19.07
28	A"	1496	1492	2.20
29	A"	1487	1483	6.17
30	A"	1477	1474	11.57
31	A"	1457	1453	9.71
32	A"	1384	1381	11.52
33	A"	1328	1325	32.89
34	A"	1261	1258	6.83
35	A"	1100	1097	30.11
36	A"	1085	1082	44.26
37	A"	1037	1034	0.08
38	A"	910	908	1.03
39	A"	797	795	0.27
40	A"	418	417	0.47
41	A"	256	256	0.84
42	A"	119	118	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.285	0.000
C2	0.018	0.522	1.235
C3	0.018	0.522	-1.235
C4	0.018	-0.375	2.482
C5	0.018	-0.375	-2.482
H6	-0.821	-0.878	0.000
H7	-0.838	1.234	1.284
H8	0.930	1.141	1.226
H9	-0.838	1.234	-1.284
H10	0.930	1.141	-1.226
H11	0.084	0.225	3.401
H12	-0.906	-0.974	2.545
H13	0.868	-1.071	2.455
H14	0.084	0.225	-3.401
H15	-0.906	-0.974	-2.545
H16	0.868	-1.071	-2.455

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4752	1.4752	2.4832	2.4832	1.0269	2.1652	2.0905	2.1652	2.0905	3.4396	2.7932	2.7140	3.4396	2.7932	2.7140
C2	1.4752		2.4692	1.5364	3.8230	2.0464	1.1141	1.1028	2.7534	2.6963	2.1875	2.1925	2.1793	4.6454	4.1682	4.1075
C3	1.4752	2.4692		3.8230	1.5364	2.0464	2.7534	2.6963	1.1141	1.1028	4.6454	4.1682	4.1075	2.1875	2.1925	2.1793
C4	2.4832	1.5364	3.8230		4.9632	2.6672	2.1809	2.1701	4.1833	4.1083	1.1001	1.1021	1.0991	5.9134	5.1453	5.0570
C5	2.4832	3.8230	1.5364	4.9632		2.6672	4.1833	4.1083	2.1809	2.1701	5.9134	5.1453	5.0570	1.1001	1.1021	1.0991
H6	1.0269	2.0464	2.0464	2.6672	2.6672		2.4715	2.9405	2.4715	2.9405	3.6881	2.5480	2.9860	3.6881	2.5480	2.9860
H7	2.1652	1.1141	2.7534	2.1809	4.1833	2.4715		1.7718	2.5676	3.0715	2.5198	2.5434	3.0974	4.8799	4.4201	4.7116
H8	2.0905	1.1028	2.6963	2.1701	4.1083	2.9405	1.7718		3.0715	2.4517	2.5071	3.0957	2.5310	4.7918	4.6969	4.2944
H9	2.1652	2.7534	1.1141	4.1833	2.1809	2.4715	2.5676	3.0715		1.7718	4.8799	4.4201	4.7116	2.5198	2.5434	3.0974
H10	2.0905	2.6963	1.1028	4.1083	2.1701	2.9405	3.0715	2.4517	1.7718		4.7918	4.6969	4.2944	2.5071	3.0957	2.5310
H11	3.4396	2.1875	4.6454	1.1001	5.9134	3.6881	2.5198	2.5071	4.8799	4.7918		1.7750	1.7861	6.8017	6.1456	6.0483
H12	2.7932	2.1925	4.1682	1.1021	5.1453	2.5480	2.5434	3.0957	4.4201	4.6969	1.7750		1.7788	6.1456	5.0895	5.3056
H13	2.7140	2.1793	4.1075	1.0991	5.0570	2.9860	3.0974	2.5310	4.7116	4.2944	1.7861	1.7788		6.0483	5.3056	4.9093
H14	3.4396	4.6454	2.1875	5.9134	1.1001	3.6881	4.8799	4.7918	2.5198	2.5071	6.8017	6.1456	6.0483		1.7750	1.7861
H15	2.7932	4.1682	2.1925	5.1453	1.1021	2.5480	4.4201	4.6969	2.5434	3.0957	6.1456	5.0895	5.3056	1.7750		1.7788
H16	2.7140	4.1075	2.1793	5.0570	1.0991	2.9860	4.7116	4.2944	3.0974	2.5310	6.0483	5.3056	4.9093	1.7861	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.072	N1	C2	H7	112.743
N1	C2	H8	107.492	N1	C3	C5	111.072
N1	C3	H9	112.743	N1	C3	H10	107.492
C2	N1	C3	113.630	C2	N1	H6	108.416
C2	C4	H11	111.055	C2	C4	H12	111.336
C2	C4	H13	110.467	C3	N1	H6	108.416
C3	C5	H14	111.055	C3	C5	H15	111.336
C3	C5	H16	110.467	C4	C2	H7	109.713
C4	C2	H8	109.530	C5	C3	H8	151.016
C5	C3	H10	109.530	H7	C2	H8	106.110
H9	C3	H10	106.110	H11	C4	H12	107.417
H11	C4	H13	108.613	H12	C4	H13	107.823
H14	C5	H15	107.417	H14	C5	H16	108.613
H15	C5	H16	107.823

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

using model chemistry: BLYP/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	-0.457
2	C	-0.251
3	C	-0.251
4	C	-0.588
5	C	-0.588
6	H	0.272
7	H	0.158
8	H	0.192
9	H	0.158
10	H	0.192
11	H	0.194
12	H	0.187
13	H	0.201
14	H	0.194
15	H	0.187
16	H	0.201

	x	y	z	Total
	-0.798	0.413	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	7.556	-0.013	0.000
y	-0.013	8.143	0.000
z	0.000	0.000	10.497

<r²>	191.549
(<r²>)^1/2	13.840

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

using model chemistry: BLYP/6-311G*

States and conformations

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