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	hartrees
Energy at 0K	-213.822858
Energy at 298.15K	-213.835495
HF Energy	-213.822858
Nuclear repulsion energy	187.929645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3322	3.36
2	A'	3134	3005	55.34
3	A'	3112	2984	80.63
4	A'	3052	2926	70.31
5	A'	3043	2917	10.47
6	A'	2923	2802	192.22
7	A'	1552	1487	0.09
8	A'	1528	1465	1.87
9	A'	1519	1456	9.93
10	A'	1442	1383	2.92
11	A'	1408	1350	0.03
12	A'	1327	1272	3.78
13	A'	1241	1189	1.43
14	A'	1168	1120	12.19
15	A'	1054	1011	5.43
16	A'	906	869	10.03
17	A'	822	788	0.87
18	A'	774	742	76.69
19	A'	417	400	0.23
20	A'	255	245	1.03
21	A'	180	173	0.81
22	A'	109	104	1.16
23	A"	3134	3005	12.64
24	A"	3112	2983	20.81
25	A"	3049	2923	4.96
26	A"	3042	2916	33.04
27	A"	2917	2796	14.58
28	A"	1540	1477	3.43
29	A"	1525	1462	1.68
30	A"	1523	1460	8.93
31	A"	1486	1425	23.43
32	A"	1429	1370	7.23
33	A"	1359	1303	40.07
34	A"	1290	1237	3.76
35	A"	1155	1107	48.36
36	A"	1114	1068	14.51
37	A"	1066	1022	2.27
38	A"	943	904	0.38
39	A"	806	772	0.49
40	A"	415	398	0.52
41	A"	257	246	0.71
42	A"	120	115	1.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.284	0.000
C2	0.017	0.521	1.222
C3	0.017	0.521	-1.222
C4	0.017	-0.374	2.460
C5	0.017	-0.374	-2.460
H6	-0.816	-0.875	0.000
H7	-0.832	1.230	1.272
H8	0.929	1.133	1.211
H9	-0.832	1.230	-1.272
H10	0.929	1.133	-1.211
H11	0.063	0.224	3.375
H12	-0.894	-0.982	2.505
H13	0.875	-1.052	2.438
H14	0.063	0.224	-3.375
H15	-0.894	-0.982	-2.505
H16	0.875	-1.052	-2.438

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4637	1.4637	2.4612	2.4612	1.0210	2.1521	2.0749	2.1521	2.0749	3.4133	2.7556	2.6962	3.4133	2.7556	2.6962
C2	1.4637		2.4446	1.5272	3.7891	2.0336	1.1076	1.0976	2.7285	2.6696	2.1735	2.1761	2.1654	4.6070	4.1210	4.0753
C3	1.4637	2.4446		3.7891	1.5272	2.0336	2.7285	2.6696	1.1076	1.0976	4.6070	4.1210	4.0753	2.1735	2.1761	2.1654
C4	2.4612	1.5272	3.7891		4.9192	2.6446	2.1693	2.1586	4.1494	4.0714	1.0945	1.0966	1.0936	5.8653	5.0841	5.0181
C5	2.4612	3.7891	1.5272	4.9192		2.6446	4.1494	4.0714	2.1693	2.1586	5.8653	5.0841	5.0181	1.0945	1.0966	1.0936
H6	1.0210	2.0336	2.0336	2.6446	2.6446		2.4589	2.9221	2.4589	2.9221	3.6564	2.5086	2.9722	3.6564	2.5086	2.9722
H7	2.1521	1.1076	2.7285	2.1693	4.1494	2.4589		1.7647	2.5435	3.0456	2.4973	2.5332	3.0795	4.8378	4.3772	4.6782
H8	2.0749	1.0976	2.6696	2.1586	4.0714	2.9221	1.7647		3.0456	2.4226	2.5011	3.0771	2.5062	4.7547	4.6482	4.2536
H9	2.1521	2.7285	1.1076	4.1494	2.1693	2.4589	2.5435	3.0456		1.7647	4.8378	4.3772	4.6782	2.4973	2.5332	3.0795
H10	2.0749	2.6696	1.0976	4.0714	2.1586	2.9221	3.0456	2.4226	1.7647		4.7547	4.6482	4.2536	2.5011	3.0771	2.5062
H11	3.4133	2.1735	4.6070	1.0945	5.8653	3.6564	2.4973	2.5011	4.8378	4.7547		1.7686	1.7795	6.7498	6.0783	6.0065
H12	2.7556	2.1761	4.1210	1.0966	5.0841	2.5086	2.5332	3.0771	4.3772	4.6482	1.7686		1.7721	6.0783	5.0101	5.2506
H13	2.6962	2.1654	4.0753	1.0936	5.0181	2.9722	3.0795	2.5062	4.6782	4.2536	1.7795	1.7721		6.0065	5.2506	4.8759
H14	3.4133	4.6070	2.1735	5.8653	1.0945	3.6564	4.8378	4.7547	2.4973	2.5011	6.7498	6.0783	6.0065		1.7686	1.7795
H15	2.7556	4.1210	2.1761	5.0841	1.0966	2.5086	4.3772	4.6482	2.5332	3.0771	6.0783	5.0101	5.2506	1.7686		1.7721
H16	2.6962	4.0753	2.1654	5.0181	1.0936	2.9722	4.6782	4.2536	3.0795	2.5062	6.0065	5.2506	4.8759	1.7795	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.738	N1	C2	H7	112.914
N1	C2	H8	107.349	N1	C3	C5	110.738
N1	C3	H9	112.914	N1	C3	H10	107.349
C2	N1	C3	113.249	C2	N1	H6	108.550
C2	C4	H11	110.917	C2	C4	H12	111.007
C2	C4	H13	110.327	C3	N1	H6	108.550
C3	C5	H14	110.917	C3	C5	H15	111.007
C3	C5	H16	110.327	C4	C2	H7	109.813
C4	C2	H8	109.558	C5	C3	H8	150.791
C5	C3	H10	109.558	H7	C2	H8	106.305
H9	C3	H10	106.305	H11	C4	H12	107.647
H11	C4	H13	108.826	H12	C4	H13	108.016
H14	C5	H15	107.647	H14	C5	H16	108.826
H15	C5	H16	108.016

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

using model chemistry: TPSSh/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	-0.521
2	C	-0.065
3	C	-0.065
4	C	-0.375
5	C	-0.375
6	H	0.244
7	H	0.089
8	H	0.121
9	H	0.089
10	H	0.121
11	H	0.119
12	H	0.114
13	H	0.137
14	H	0.119
15	H	0.114
16	H	0.137

	x	y	z	Total
	-0.797	0.395	0.000	0.890
CHELPG
AIM
ESP

<r²>	187.800
(<r²>)^1/2	13.704

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

using model chemistry: TPSSh/6-31G**

States and conformations

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