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	hartrees
Energy at 0K	-210.794596
Energy at 298.15K	-210.806962
HF Energy	-210.706107
Nuclear repulsion energy	184.585156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3611	13.35
2	A'	3537	3537	2.44
3	A'	3526	3526	4.13
4	A'	3453	3453	10.54
5	A'	3355	3355	1.30
6	A'	3319	3319	30.40
7	A'	1722	1722	1.56
8	A'	1706	1706	3.95
9	A'	1701	1701	2.33
10	A'	1601	1601	0.13
11	A'	1539	1539	1.14
12	A'	1433	1433	2.34
13	A'	1359	1359	2.81
14	A'	1249	1249	9.51
15	A'	1147	1147	0.46
16	A'	1025	1025	21.79
17	A'	897	897	1.94
18	A'	849	849	30.43
19	A'	437	437	0.11
20	A'	227	227	1.78
21	A'	193	193	0.87
22	A'	110	110	2.05
23	A"	3537	3537	0.49
24	A"	3526	3526	0.66
25	A"	3455	3455	0.08
26	A"	3355	3355	2.48
27	A"	3321	3321	2.91
28	A"	1720	1720	0.23
29	A"	1706	1706	0.07
30	A"	1698	1698	3.09
31	A"	1623	1623	7.50
32	A"	1597	1597	0.43
33	A"	1483	1483	46.48
34	A"	1402	1402	1.81
35	A"	1220	1220	3.05
36	A"	1181	1181	6.60
37	A"	1157	1157	4.86
38	A"	1026	1026	0.28
39	A"	872	872	0.96
40	A"	425	425	0.55
41	A"	227	227	0.50
42	A"	121	121	0.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.020	-0.354	0.000
C2	0.020	0.525	1.235
C3	0.020	0.525	-1.235
C4	0.020	-0.356	2.516
C5	0.020	-0.356	-2.516
H6	-0.928	-0.827	0.000
H7	-0.841	1.228	1.262
H8	0.941	1.135	1.206
H9	-0.841	1.228	-1.262
H10	0.941	1.135	-1.206
H11	0.067	0.276	3.415
H12	-0.895	-0.965	2.568
H13	0.887	-1.031	2.511
H14	0.067	0.276	-3.415
H15	-0.895	-0.965	-2.568
H16	0.887	-1.031	-2.511

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5163	1.5163	2.5161	2.5161	1.0592	2.1994	2.1263	2.1994	2.1263	3.4732	2.7936	2.7417	3.4732	2.7936	2.7417
C2	1.5163		2.4710	1.5545	3.8537	2.0622	1.1118	1.1054	2.7340	2.6801	2.1945	2.1984	2.1912	4.6576	4.1860	4.1487
C3	1.5163	2.4710		3.8537	1.5545	2.0622	2.7340	2.6801	1.1118	1.1054	4.6576	4.1860	4.1487	2.1945	2.1984	2.1912
C4	2.5161	1.5545	3.8537		5.0323	2.7296	2.1960	2.1881	4.1865	4.1144	1.1000	1.1002	1.0991	5.9652	5.2014	5.1461
C5	2.5161	3.8537	1.5545	5.0323		2.7296	4.1865	4.1144	2.1960	2.1881	5.9652	5.2014	5.1461	1.1000	1.1002	1.0991
H6	1.0592	2.0622	2.0622	2.7296	2.7296		2.4132	2.9661	2.4132	2.9661	3.7243	2.5718	3.1052	3.7243	2.5718	3.1052
H7	2.1994	1.1118	2.7340	2.1960	4.1865	2.4132		1.7858	2.5247	3.0463	2.5231	2.5529	3.1064	4.8591	4.4140	4.7255
H8	2.1263	1.1054	2.6801	2.1881	4.1144	2.9661	1.7858		3.0463	2.4125	2.5263	3.1042	2.5293	4.7813	4.6932	4.3028
H9	2.1994	2.7340	1.1118	4.1865	2.1960	2.4132	2.5247	3.0463		1.7858	4.8591	4.4140	4.7255	2.5231	2.5529	3.1064
H10	2.1263	2.6801	1.1054	4.1144	2.1881	2.9661	3.0463	2.4125	1.7858		4.7813	4.6932	4.3028	2.5263	3.1042	2.5293
H11	3.4732	2.1945	4.6576	1.1000	5.9652	3.7243	2.5231	2.5263	4.8591	4.7813		1.7843	1.7884	6.8305	6.1857	6.1240
H12	2.7936	2.1984	4.1860	1.1002	5.2014	2.5718	2.5529	3.1042	4.4140	4.6932	1.7843		1.7841	6.1857	5.1357	5.3830
H13	2.7417	2.1912	4.1487	1.0991	5.1461	3.1052	3.1064	2.5293	4.7255	4.3028	1.7884	1.7841		6.1240	5.3830	5.0224
H14	3.4732	4.6576	2.1945	5.9652	1.1000	3.7243	4.8591	4.7813	2.5231	2.5263	6.8305	6.1857	6.1240		1.7843	1.7884
H15	2.7936	4.1860	2.1984	5.2014	1.1002	2.5718	4.4140	4.6932	2.5529	3.1042	6.1857	5.1357	5.3830	1.7843		1.7841
H16	2.7417	4.1487	2.1912	5.1461	1.0991	3.1052	4.7255	4.3028	3.1064	2.5293	6.1240	5.3830	5.0224	1.7884	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.038	N1	C2	H7	112.718
N1	C2	H8	107.356	N1	C3	C5	110.038
N1	C3	H9	112.718	N1	C3	H10	107.356
C2	N1	C3	109.135	C2	N1	H6	105.003
C2	C4	H11	110.348	C2	C4	H12	110.646
C2	C4	H13	110.149	C3	N1	H6	105.003
C3	C5	H14	110.348	C3	C5	H15	110.646
C3	C5	H16	110.149	C4	C2	H7	109.781
C4	C2	H8	109.543	C5	C3	H8	151.587
C5	C3	H10	109.543	H7	C2	H8	107.305
H9	C3	H10	107.305	H11	C4	H12	108.382
H11	C4	H13	108.829	H12	C4	H13	108.430
H14	C5	H15	108.382	H14	C5	H16	108.829
H15	C5	H16	108.430

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

using model chemistry: B2PLYP/STO-3G

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	-0.296
2	C	-0.046
3	C	-0.046
4	C	-0.200
5	C	-0.200
6	H	0.140
7	H	0.050
8	H	0.067
9	H	0.050
10	H	0.067
11	H	0.067
12	H	0.064
13	H	0.076
14	H	0.067
15	H	0.064
16	H	0.076

	x	y	z	Total
	-1.018	0.799	0.000	1.294
CHELPG
AIM
ESP

	x	y	z
x	3.525	0.255	0.000
y	0.255	3.592	0.000
z	0.000	0.000	4.887

<r²>	192.498
(<r²>)^1/2	13.874

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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