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	hartrees
Energy at 0K	-213.750550
Energy at 298.15K	-213.763155
HF Energy	-213.750550
Nuclear repulsion energy	187.065405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3335	4.60
2	A'	3141	3022	61.15
3	A'	3117	2999	90.08
4	A'	3058	2942	65.60
5	A'	3043	2928	18.92
6	A'	2908	2798	223.69
7	A'	1581	1521	0.21
8	A'	1557	1498	2.79
9	A'	1546	1488	14.58
10	A'	1460	1405	4.61
11	A'	1439	1385	0.07
12	A'	1329	1279	1.81
13	A'	1253	1206	2.56
14	A'	1179	1134	9.74
15	A'	1064	1023	4.34
16	A'	906	872	3.68
17	A'	844	812	2.88
18	A'	677	652	116.31
19	A'	419	403	0.89
20	A'	250	241	1.26
21	A'	179	172	1.60
22	A'	101	97	1.69
23	A"	3140	3021	13.65
24	A"	3116	2998	25.54
25	A"	3056	2940	1.51
26	A"	3042	2927	37.89
27	A"	2901	2791	19.51
28	A"	1569	1509	2.24
29	A"	1555	1496	2.13
30	A"	1550	1491	9.09
31	A"	1513	1456	16.30
32	A"	1457	1402	11.01
33	A"	1382	1330	35.06
34	A"	1308	1259	5.63
35	A"	1168	1124	48.77
36	A"	1142	1098	26.66
37	A"	1084	1043	1.21
38	A"	958	922	0.63
39	A"	833	801	0.38
40	A"	420	404	0.58
41	A"	251	242	0.77
42	A"	114	109	1.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.253	0.000
C2	0.016	0.534	1.244
C3	0.016	0.534	-1.244
C4	0.016	-0.391	2.465
C5	0.016	-0.391	-2.465
H6	-0.728	-0.954	0.000
H7	-0.841	1.235	1.306
H8	0.924	1.149	1.243
H9	-0.841	1.235	-1.306
H10	0.924	1.149	-1.243
H11	0.064	0.188	3.394
H12	-0.898	-0.998	2.497
H13	0.874	-1.068	2.424
H14	0.064	0.188	-3.394
H15	-0.898	-0.998	-2.497
H16	0.874	-1.068	-2.424

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4717	1.4717	2.4689	2.4689	1.0217	2.1574	2.0825	2.1574	2.0825	3.4225	2.7614	2.6977	3.4225	2.7614	2.6977
C2	1.4717		2.4875	1.5317	3.8223	2.0766	1.1094	1.0975	2.7795	2.7182	2.1780	2.1800	2.1668	4.6505	4.1443	4.0933
C3	1.4717	2.4875		3.8223	1.5317	2.0766	2.7795	2.7182	1.1094	1.0975	4.6505	4.1443	4.0933	2.1780	2.1800	2.1668
C4	2.4689	1.5317	3.8223		4.9301	2.6356	2.1734	2.1657	4.1948	4.1166	1.0953	1.0976	1.0942	5.8874	5.0819	5.0099
C5	2.4689	3.8223	1.5317	4.9301		2.6356	4.1948	4.1166	2.1734	2.1657	5.8874	5.0819	5.0099	1.0953	1.0976	1.0942
H6	1.0217	2.0766	2.0766	2.6356	2.6356		2.5515	2.9491	2.5515	2.9491	3.6671	2.5032	2.9080	3.6671	2.5032	2.9080
H7	2.1574	1.1094	2.7795	2.1734	4.1948	2.5515		1.7688	2.6110	3.1016	2.5055	2.5324	3.0821	4.8989	4.4105	4.7072
H8	2.0825	1.0975	2.7182	2.1657	4.1166	2.9491	1.7688		3.1016	2.4861	2.5076	3.0829	2.5122	4.8127	4.6819	4.2854
H9	2.1574	2.7795	1.1094	4.1948	2.1734	2.5515	2.6110	3.1016		1.7688	4.8989	4.4105	4.7072	2.5055	2.5324	3.0821
H10	2.0825	2.7182	1.0975	4.1166	2.1657	2.9491	3.1016	2.4861	1.7688		4.8127	4.6819	4.2854	2.5076	3.0829	2.5122
H11	3.4225	2.1780	4.6505	1.0953	5.8874	3.6671	2.5055	2.5076	4.8989	4.8127		1.7711	1.7813	6.7872	6.0855	6.0066
H12	2.7614	2.1800	4.1443	1.0976	5.0819	2.5032	2.5324	3.0829	4.4105	4.6819	1.7711		1.7752	6.0855	4.9941	5.2310
H13	2.6977	2.1668	4.0933	1.0942	5.0099	2.9080	3.0821	2.5122	4.7072	4.2854	1.7813	1.7752		6.0066	5.2310	4.8482
H14	3.4225	4.6505	2.1780	5.8874	1.0953	3.6671	4.8989	4.8127	2.5055	2.5076	6.7872	6.0855	6.0066		1.7711	1.7813
H15	2.7614	4.1443	2.1800	5.0819	1.0976	2.5032	4.4105	4.6819	2.5324	3.0829	6.0855	4.9941	5.2310	1.7711		1.7752
H16	2.6977	4.0933	2.1668	5.0099	1.0942	2.9080	4.7072	4.2854	3.0821	2.5122	6.0066	5.2310	4.8482	1.7813	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.561	N1	C2	H7	112.660
N1	C2	H8	107.412	N1	C3	C5	110.561
N1	C3	H9	112.660	N1	C3	H10	107.412
C2	N1	C3	115.369	C2	N1	H6	111.510
C2	C4	H11	110.918	C2	C4	H12	110.936
C2	C4	H13	110.089	C3	N1	H6	111.510
C3	C5	H14	110.918	C3	C5	H15	110.936
C3	C5	H16	110.089	C4	C2	H7	109.720
C4	C2	H8	109.813	C5	C3	H8	150.009
C5	C3	H10	109.813	H7	C2	H8	106.548
H9	C3	H10	106.548	H11	C4	H12	107.742
H11	C4	H13	108.890	H12	C4	H13	108.178
H14	C5	H15	107.742	H14	C5	H16	108.890
H15	C5	H16	108.178

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	-0.587
2	C	-0.126
3	C	-0.126
4	C	-0.454
5	C	-0.454
6	H	0.280
7	H	0.120
8	H	0.157
9	H	0.120
10	H	0.157
11	H	0.148
12	H	0.142
13	H	0.168
14	H	0.148
15	H	0.142
16	H	0.168

	x	y	z	Total
	-0.889	0.349	0.000	0.955
CHELPG
AIM
ESP

<r²>	189.585
(<r²>)^1/2	13.769

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)