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	hartrees
Energy at 0K	-213.516938
Energy at 298.15K	-213.529421
HF Energy	-213.516938
Nuclear repulsion energy	187.214582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3375	0.89
2	A'	3063	3044	38.26
3	A'	3043	3024	61.27
4	A'	2974	2956	60.06
5	A'	2967	2949	8.00
6	A'	2845	2828	202.00
7	A'	1450	1441	2.08
8	A'	1423	1414	2.34
9	A'	1413	1405	14.21
10	A'	1359	1351	2.93
11	A'	1322	1314	0.77
12	A'	1261	1254	3.86
13	A'	1178	1171	1.27
14	A'	1115	1109	10.47
15	A'	1045	1039	8.92
16	A'	870	865	4.56
17	A'	791	787	1.13
18	A'	727	723	69.31
19	A'	415	413	0.16
20	A'	241	239	0.94
21	A'	180	178	0.86
22	A'	105	105	1.06
23	A"	3063	3044	12.19
24	A"	3042	3024	13.39
25	A"	2974	2956	4.78
26	A"	2966	2948	29.72
27	A"	2841	2824	23.13
28	A"	1441	1432	17.82
29	A"	1437	1428	4.76
30	A"	1419	1411	5.99
31	A"	1405	1397	8.52
32	A"	1336	1328	14.54
33	A"	1286	1278	24.71
34	A"	1227	1219	4.91
35	A"	1139	1132	50.19
36	A"	1065	1059	7.54
37	A"	1028	1022	4.06
38	A"	921	915	0.22
39	A"	774	770	0.34
40	A"	415	412	0.40
41	A"	241	240	0.64
42	A"	110	109	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.517	1.225
C3	0.017	0.517	-1.225
C4	0.017	-0.372	2.467
C5	0.017	-0.372	-2.467
H6	-0.803	-0.902	0.000
H7	-0.844	1.232	1.271
H8	0.935	1.140	1.212
H9	-0.844	1.232	-1.271
H10	0.935	1.140	-1.212
H11	0.045	0.241	3.387
H12	-0.896	-0.997	2.511
H13	0.893	-1.046	2.464
H14	0.045	0.241	-3.387
H15	-0.896	-0.997	-2.511
H16	0.893	-1.046	-2.464

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4637	1.4637	2.4688	2.4688	1.0274	2.1571	2.0827	2.1571	2.0827	3.4278	2.7655	2.7240	3.4278	2.7655	2.7240
C2	1.4637		2.4506	1.5272	3.7980	2.0468	1.1198	1.1094	2.7358	2.6776	2.1798	2.1863	2.1785	4.6210	4.1335	4.1015
C3	1.4637	2.4506		3.7980	1.5272	2.0468	2.7358	2.6776	1.1198	1.1094	4.6210	4.1335	4.1015	2.1798	2.1863	2.1785
C4	2.4688	1.5272	3.7980		4.9344	2.6535	2.1776	2.1689	4.1579	4.0820	1.1056	1.1080	1.1055	5.8865	5.0997	5.0536
C5	2.4688	3.7980	1.5272	4.9344		2.6535	4.1579	4.0820	2.1776	2.1689	5.8865	5.0997	5.0536	1.1056	1.1080	1.1055
H6	1.0274	2.0468	2.0468	2.6535	2.6535		2.4843	2.9429	2.4843	2.9429	3.6742	2.5144	2.9946	3.6742	2.5144	2.9946
H7	2.1571	1.1198	2.7358	2.1776	4.1579	2.4843		1.7823	2.5425	3.0559	2.5000	2.5506	3.1029	4.8451	4.3901	4.7072
H8	2.0827	1.1094	2.6776	2.1689	4.0820	2.9429	1.7823		3.0559	2.4235	2.5168	3.0999	2.5201	4.7699	4.6668	4.2771
H9	2.1571	2.7358	1.1198	4.1579	2.1776	2.4843	2.5425	3.0559		1.7823	4.8451	4.3901	4.7072	2.5000	2.5506	3.1029
H10	2.0827	2.6776	1.1094	4.0820	2.1689	2.9429	3.0559	2.4235	1.7823		4.7699	4.6668	4.2771	2.5168	3.0999	2.5201
H11	3.4278	2.1798	4.6210	1.1056	5.8865	3.6742	2.5000	2.5168	4.8451	4.7699		1.7851	1.7966	6.7747	6.0998	6.0509
H12	2.7655	2.1863	4.1335	1.1080	5.0997	2.5144	2.5506	3.0999	4.3901	4.6668	1.7851		1.7905	6.0998	5.0217	5.2871
H13	2.7240	2.1785	4.1015	1.1055	5.0536	2.9946	3.1029	2.5201	4.7072	4.2771	1.7966	1.7905		6.0509	5.2871	4.9281
H14	3.4278	4.6210	2.1798	5.8865	1.1056	3.6742	4.8451	4.7699	2.5000	2.5168	6.7747	6.0998	6.0509		1.7851	1.7966
H15	2.7655	4.1335	2.1863	5.0997	1.1080	2.5144	4.3901	4.6668	2.5506	3.0999	6.0998	5.0217	5.2871	1.7851		1.7905
H16	2.7240	4.1015	2.1785	5.0536	1.1055	2.9946	4.7072	4.2771	3.1029	2.5201	6.0509	5.2871	4.9281	1.7966	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.244	N1	C2	H7	112.540
N1	C2	H8	107.274	N1	C3	C5	111.244
N1	C3	H9	112.540	N1	C3	H10	107.274
C2	N1	C3	113.671	C2	N1	H6	109.242
C2	C4	H11	110.756	C2	C4	H12	111.131
C2	C4	H13	110.666	C3	N1	H6	109.242
C3	C5	H14	110.756	C3	C5	H15	111.131
C3	C5	H16	110.666	C4	C2	H7	109.748
C4	C2	H8	109.678	C5	C3	H8	151.106
C5	C3	H10	109.678	H7	C2	H8	106.174
H9	C3	H10	106.174	H11	C4	H12	107.497
H11	C4	H13	108.689	H12	C4	H13	107.986
H14	C5	H15	107.497	H14	C5	H16	108.689
H15	C5	H16	107.986

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.384
2	C	0.988
3	C	0.988
4	C	0.615
5	C	0.615
6	H	-0.009
7	H	-0.386
8	H	-0.433
9	H	-0.386
10	H	-0.433
11	H	-0.199
12	H	-0.226
13	H	-0.162
14	H	-0.199
15	H	-0.226
16	H	-0.162

	x	y	z	Total
	-0.733	0.388	0.000	0.830
CHELPG
AIM
ESP

	x	y	z
x	8.739	-0.250	0.000
y	-0.250	9.672	0.000
z	0.000	0.000	12.061

<r²>	189.805
(<r²>)^1/2	13.777

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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