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	hartrees
Energy at 0K	-39.113806
Energy at 298.15K	-39.126380
HF Energy	-39.113806
Nuclear repulsion energy	108.758065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3360	3.72
2	A'	3123	3016	91.18
3	A'	3103	2996	120.63
4	A'	3057	2952	62.08
5	A'	3040	2935	17.40
6	A'	2941	2840	211.76
7	A'	1525	1473	2.51
8	A'	1498	1446	3.15
9	A'	1490	1438	14.84
10	A'	1430	1381	1.75
11	A'	1388	1340	1.33
12	A'	1312	1267	2.57
13	A'	1217	1175	1.87
14	A'	1153	1114	15.98
15	A'	1046	1010	5.42
16	A'	896	865	13.19
17	A'	813	785	4.30
18	A'	777	751	66.41
19	A'	414	400	0.27
20	A'	253	244	1.48
21	A'	183	177	1.06
22	A'	113	109	1.49
23	A"	3123	3016	10.15
24	A"	3102	2996	37.50
25	A"	3053	2949	1.18
26	A"	3039	2934	48.64
27	A"	2934	2833	15.60
28	A"	1517	1465	7.05
29	A"	1502	1450	7.52
30	A"	1494	1443	5.65
31	A"	1473	1423	17.13
32	A"	1409	1360	12.76
33	A"	1347	1300	30.80
34	A"	1275	1231	4.72
35	A"	1142	1103	51.17
36	A"	1101	1063	6.69
37	A"	1053	1017	1.64
38	A"	930	898	0.09
39	A"	791	763	0.67
40	A"	413	399	0.68
41	A"	252	243	0.49
42	A"	119	115	1.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.295	0.000
C2	0.018	0.525	1.230
C3	0.018	0.525	-1.230
C4	0.018	-0.374	2.487
C5	0.018	-0.374	-2.487
H6	-0.827	-0.878	0.000
H7	-0.841	1.235	1.272
H8	0.936	1.141	1.221
H9	-0.841	1.235	-1.272
H10	0.936	1.141	-1.221
H11	0.046	0.237	3.407
H12	-0.893	-1.001	2.526
H13	0.894	-1.044	2.478
H14	0.046	0.237	-3.407
H15	-0.893	-1.001	-2.526
H16	0.894	-1.044	-2.478

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4777	1.4777	2.4879	2.4879	1.0260	2.1674	2.0964	2.1674	2.0964	3.4481	2.7765	2.7333	3.4481	2.7765	2.7333
C2	1.4777		2.4595	1.5451	3.8234	2.0475	1.1153	1.1061	2.7392	2.6884	2.1961	2.1996	2.1881	4.6455	4.1550	4.1204
C3	1.4777	2.4595		3.8234	1.5451	2.0475	2.7392	2.6884	1.1153	1.1061	4.6455	4.1550	4.1204	2.1961	2.1996	2.1881
C4	2.4879	1.5451	3.8234		4.9732	2.6739	2.1911	2.1776	4.1782	4.1088	1.1047	1.1063	1.1033	5.9250	5.1332	5.0859
C5	2.4879	3.8234	1.5451	4.9732		2.6739	4.1782	4.1088	2.1911	2.1776	5.9250	5.1332	5.0859	1.1047	1.1063	1.1033
H6	1.0260	2.0475	2.0475	2.6739	2.6739		2.4669	2.9450	2.4669	2.9450	3.6891	2.5300	3.0215	3.6891	2.5300	3.0215
H7	2.1674	1.1153	2.7392	2.1911	4.1782	2.4669		1.7801	2.5449	3.0629	2.5176	2.5646	3.1080	4.8660	4.4085	4.7194
H8	2.0964	1.1061	2.6884	2.1776	4.1088	2.9450	1.7801		3.0629	2.4412	2.5278	3.1046	2.5216	4.7982	4.6874	4.2962
H9	2.1674	2.7392	1.1153	4.1782	2.1911	2.4669	2.5449	3.0629		1.7801	4.8660	4.4085	4.7194	2.5176	2.5646	3.1080
H10	2.0964	2.6884	1.1061	4.1088	2.1776	2.9450	3.0629	2.4412	1.7801		4.7982	4.6874	4.2962	2.5278	3.1046	2.5216
H11	3.4481	2.1961	4.6455	1.1047	5.9250	3.6891	2.5176	2.5278	4.8660	4.7982		1.7858	1.7951	6.8135	6.1329	6.0821
H12	2.7765	2.1996	4.1550	1.1063	5.1332	2.5300	2.5646	3.1046	4.4085	4.6874	1.7858		1.7879	6.1329	5.0522	5.3139
H13	2.7333	2.1881	4.1204	1.1033	5.0859	3.0215	3.1080	2.5216	4.7194	4.2962	1.7951	1.7879		6.0821	5.3139	4.9563
H14	3.4481	4.6455	2.1961	5.9250	1.1047	3.6891	4.8660	4.7982	2.5176	2.5278	6.8135	6.1329	6.0821		1.7858	1.7951
H15	2.7765	4.1550	2.1996	5.1332	1.1063	2.5300	4.4085	4.6874	2.5646	3.1046	6.1329	5.0522	5.3139	1.7858		1.7879
H16	2.7333	4.1204	2.1881	5.0859	1.1033	3.0215	4.7194	4.2962	3.1080	2.5216	6.0821	5.3139	4.9563	1.7951	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.759	N1	C2	H7	112.658
N1	C2	H8	107.588	N1	C3	C5	110.759
N1	C3	H9	112.658	N1	C3	H10	107.588
C2	N1	C3	112.644	C2	N1	H6	108.373
C2	C4	H11	110.855	C2	C4	H12	111.032
C2	C4	H13	110.304	C3	N1	H6	108.373
C3	C5	H14	110.855	C3	C5	H15	111.032
C3	C5	H16	110.304	C4	C2	H7	109.843
C4	C2	H8	109.322	C5	C3	H8	151.022
C5	C3	H10	109.322	H7	C2	H8	106.513
H9	C3	H10	106.513	H11	C4	H12	107.745
H11	C4	H13	108.778	H12	C4	H13	108.028
H14	C5	H15	107.745	H14	C5	H16	108.778
H15	C5	H16	108.028

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	N	-0.258
2	C	-0.298
3	C	-0.298
4	C	-0.338
5	C	-0.338
6	H	0.218
7	H	0.109
8	H	0.124
9	H	0.109
10	H	0.124
11	H	0.148
12	H	0.121
13	H	0.153
14	H	0.148
15	H	0.121
16	H	0.153

	x	y	z	Total
	-0.910	0.602	0.000	1.091
CHELPG
AIM
ESP

	x	y	z
x	6.493	0.150	0.000
y	0.150	7.023	0.000
z	0.000	0.000	9.462

<r²>	158.309
(<r²>)^1/2	12.582

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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