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	hartrees
Energy at 0K	-212.626139
Energy at 298.15K	-212.638743
HF Energy	-212.626139
Nuclear repulsion energy	189.504706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3326	1.22
2	A'	3092	3034	21.65
3	A'	3067	3009	40.55
4	A'	2989	2933	31.64
5	A'	2973	2917	37.83
6	A'	2834	2781	177.07
7	A'	1492	1465	2.77
8	A'	1463	1436	2.39
9	A'	1449	1422	21.25
10	A'	1395	1369	4.18
11	A'	1348	1323	2.24
12	A'	1279	1255	3.24
13	A'	1210	1187	1.68
14	A'	1148	1126	16.65
15	A'	1083	1063	9.90
16	A'	890	873	8.83
17	A'	805	790	3.45
18	A'	757	743	85.47
19	A'	427	419	0.36
20	A'	262	257	0.83
21	A'	179	176	0.93
22	A'	112	110	0.81
23	A"	3092	3034	9.39
24	A"	3067	3009	7.36
25	A"	2989	2933	17.51
26	A"	2974	2918	0.95
27	A"	2830	2777	20.24
28	A"	1479	1452	6.07
29	A"	1464	1437	6.46
30	A"	1457	1429	19.48
31	A"	1434	1407	26.37
32	A"	1370	1344	26.79
33	A"	1311	1287	24.49
34	A"	1241	1218	5.12
35	A"	1205	1182	38.43
36	A"	1091	1070	2.91
37	A"	1056	1036	14.30
38	A"	946	928	0.07
39	A"	790	776	0.32
40	A"	417	409	0.79
41	A"	264	259	0.81
42	A"	127	125	1.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.512	1.202
C3	0.017	0.512	-1.202
C4	0.017	-0.367	2.426
C5	0.017	-0.367	-2.426
H6	-0.799	-0.906	0.000
H7	-0.836	1.237	1.249
H8	0.934	1.135	1.188
H9	-0.836	1.237	-1.249
H10	0.934	1.135	-1.188
H11	0.066	0.228	3.352
H12	-0.902	-0.980	2.474
H13	0.877	-1.057	2.400
H14	0.066	0.228	-3.352
H15	-0.902	-0.980	-2.474
H16	0.877	-1.057	-2.400

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4384	1.4384	2.4275	2.4275	1.0292	2.1413	2.0620	2.1413	2.0620	3.3908	2.7313	2.6656	3.3908	2.7313	2.6656
C2	1.4384		2.4040	1.5068	3.7328	2.0299	1.1208	1.1090	2.6950	2.6351	2.1695	2.1654	2.1528	4.5634	4.0726	4.0216
C3	1.4384	2.4040		3.7328	1.5068	2.0299	2.6950	2.6351	1.1208	1.1090	4.5634	4.0726	4.0216	2.1695	2.1654	2.1528
C4	2.4275	1.5068	3.7328		4.8518	2.6155	2.1646	2.1517	4.0998	4.0201	1.1025	1.1058	1.1028	5.8091	5.0234	4.9502
C5	2.4275	3.7328	1.5068	4.8518		2.6155	4.0998	4.0201	2.1646	2.1517	5.8091	5.0234	4.9502	1.1025	1.1058	1.1028
H6	1.0292	2.0299	2.0299	2.6155	2.6155		2.4811	2.9295	2.4811	2.9295	3.6432	2.4777	2.9311	3.6432	2.4777	2.9311
H7	2.1413	1.1208	2.6950	2.1646	4.0998	2.4811		1.7741	2.4987	3.0143	2.5006	2.5336	3.0855	4.7964	4.3341	4.6383
H8	2.0620	1.1090	2.6351	2.1517	4.0201	2.9295	1.7741		3.0143	2.3767	2.5018	3.0821	2.5050	4.7111	4.6111	4.2052
H9	2.1413	2.6950	1.1208	4.0998	2.1646	2.4811	2.4987	3.0143		1.7741	4.7964	4.3341	4.6383	2.5006	2.5336	3.0855
H10	2.0620	2.6351	1.1090	4.0201	2.1517	2.9295	3.0143	2.3767	1.7741		4.7111	4.6111	4.2052	2.5018	3.0821	2.5050
H11	3.3908	2.1695	4.5634	1.1025	5.8091	3.6432	2.5006	2.5018	4.7964	4.7111		1.7798	1.7936	6.7047	6.0290	5.9497
H12	2.7313	2.1654	4.0726	1.1058	5.0234	2.4777	2.5336	3.0821	4.3341	4.6111	1.7798		1.7830	6.0290	4.9489	5.1898
H13	2.6656	2.1528	4.0216	1.1028	4.9502	2.9311	3.0855	2.5050	4.6383	4.2052	1.7936	1.7830		5.9497	5.1898	4.7999
H14	3.3908	4.5634	2.1695	5.8091	1.1025	3.6432	4.7964	4.7111	2.5006	2.5018	6.7047	6.0290	5.9497		1.7798	1.7936
H15	2.7313	4.0726	2.1654	5.0234	1.1058	2.4777	4.3341	4.6111	2.5336	3.0821	6.0290	4.9489	5.1898	1.7798		1.7830
H16	2.6656	4.0216	2.1528	4.9502	1.1028	2.9311	4.6383	4.2052	3.0855	2.5050	5.9497	5.1898	4.7999	1.7936	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.998	N1	C2	H7	113.001
N1	C2	H8	107.376	N1	C3	C5	110.998
N1	C3	H9	113.001	N1	C3	H10	107.376
C2	N1	C3	113.360	C2	N1	H6	109.578
C2	C4	H11	111.554	C2	C4	H12	111.025
C2	C4	H13	110.210	C3	N1	H6	109.578
C3	C5	H14	111.554	C3	C5	H15	111.025
C3	C5	H16	110.210	C4	C2	H7	110.067
C4	C2	H8	109.754	C5	C3	H8	151.031
C5	C3	H10	109.754	H7	C2	H8	105.430
H9	C3	H10	105.430	H11	C4	H12	107.407
H11	C4	H13	108.842	H12	C4	H13	107.670
H14	C5	H15	107.407	H14	C5	H16	108.842
H15	C5	H16	107.670

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	N	-0.495
2	C	-0.186
3	C	-0.186
4	C	-0.546
5	C	-0.546
6	H	0.300
7	H	0.131
8	H	0.167
9	H	0.131
10	H	0.167
11	H	0.175
12	H	0.167
13	H	0.189
14	H	0.175
15	H	0.167
16	H	0.189

	x	y	z	Total
	-0.769	0.221	0.000	0.800
CHELPG
AIM
ESP

	x	y	z
x	7.041	0.102	0.000
y	0.102	7.466	0.000
z	0.000	0.000	9.489

<r²>	184.074
(<r²>)^1/2	13.567

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

using model chemistry: LSDA/6-31G*

States and conformations

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