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	hartrees
Energy at 0K	-213.751267
Energy at 298.15K	-213.763767
HF Energy	-213.751267
Nuclear repulsion energy	186.824633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3364	1.15
2	A'	3023	3012	50.11
3	A'	3005	2995	67.18
4	A'	2955	2945	56.47
5	A'	2949	2939	12.14
6	A'	2824	2814	202.82
7	A'	1487	1482	1.36
8	A'	1464	1459	2.43
9	A'	1456	1451	12.32
10	A'	1380	1376	3.44
11	A'	1366	1362	0.04
12	A'	1281	1276	3.64
13	A'	1192	1188	1.47
14	A'	1123	1119	9.34
15	A'	1005	1002	6.22
16	A'	875	872	4.62
17	A'	806	803	0.73
18	A'	721	719	70.89
19	A'	408	407	0.07
20	A'	239	238	0.99
21	A'	181	180	0.90
22	A'	105	105	1.14
23	A"	3023	3012	9.18
24	A"	3005	2995	21.76
25	A"	2954	2944	29.94
26	A"	2946	2936	5.62
27	A"	2819	2810	21.95
28	A"	1478	1473	1.35
29	A"	1467	1462	5.91
30	A"	1460	1455	8.64
31	A"	1439	1434	13.96
32	A"	1373	1368	6.22
33	A"	1319	1314	29.27
34	A"	1252	1248	5.02
35	A"	1095	1091	28.77
36	A"	1078	1074	44.85
37	A"	1030	1026	0.40
38	A"	905	901	1.04
39	A"	792	789	0.36
40	A"	416	414	0.28
41	A"	240	240	0.62
42	A"	114	114	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.520	1.236
C3	0.017	0.520	-1.236
C4	0.017	-0.375	2.481
C5	0.017	-0.375	-2.481
H6	-0.791	-0.905	0.000
H7	-0.839	1.225	1.284
H8	0.926	1.139	1.227
H9	-0.839	1.225	-1.284
H10	0.926	1.139	-1.227
H11	0.038	0.232	3.395
H12	-0.886	-1.000	2.519
H13	0.889	-1.039	2.482
H14	0.038	0.232	-3.395
H15	-0.886	-1.000	-2.519
H16	0.889	-1.039	-2.482

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4725	1.4725	2.4830	2.4830	1.0223	2.1553	2.0843	2.1553	2.0843	3.4334	2.7714	2.7383	3.4334	2.7714	2.7383
C2	1.4725		2.4729	1.5332	3.8239	2.0527	1.1101	1.0997	2.7538	2.6977	2.1780	2.1845	2.1780	4.6406	4.1511	4.1255
C3	1.4725	2.4729		3.8239	1.5332	2.0527	2.7538	2.6977	1.1101	1.0997	4.6406	4.1511	4.1255	2.1780	2.1845	2.1780
C4	2.4830	1.5332	3.8239		4.9624	2.6629	2.1740	2.1662	4.1797	4.1073	1.0970	1.0988	1.0963	5.9076	5.1195	5.0828
C5	2.4830	3.8239	1.5332	4.9624		2.6629	4.1797	4.1073	2.1740	2.1662	5.9076	5.1195	5.0828	1.0970	1.0988	1.0963
H6	1.0223	2.0527	2.0527	2.6629	2.6629		2.4871	2.9383	2.4871	2.9383	3.6751	2.5227	3.0006	3.6751	2.5227	3.0006
H7	2.1553	1.1101	2.7538	2.1740	4.1797	2.4871		1.7684	2.5681	3.0707	2.4926	2.5453	3.0902	4.8632	4.4065	4.7220
H8	2.0843	1.0997	2.6977	2.1662	4.1073	2.9383	1.7684		3.0707	2.4539	2.5127	3.0870	2.5145	4.7934	4.6790	4.3016
H9	2.1553	2.7538	1.1101	4.1797	2.1740	2.4871	2.5681	3.0707		1.7684	4.8632	4.4065	4.7220	2.4926	2.5453	3.0902
H10	2.0843	2.6977	1.0997	4.1073	2.1662	2.9383	3.0707	2.4539	1.7684		4.7934	4.6790	4.3016	2.5127	3.0870	2.5145
H11	3.4334	2.1780	4.6406	1.0970	5.9076	3.6751	2.4926	2.5127	4.8632	4.7934		1.7713	1.7814	6.7902	6.1114	6.0729
H12	2.7714	2.1845	4.1511	1.0988	5.1195	2.5227	2.5453	3.0870	4.4065	4.6790	1.7713		1.7758	6.1114	5.0383	5.3070
H13	2.7383	2.1780	4.1255	1.0963	5.0828	3.0006	3.0902	2.5145	4.7220	4.3016	1.7814	1.7758		6.0729	5.3070	4.9640
H14	3.4334	4.6406	2.1780	5.9076	1.0970	3.6751	4.8632	4.7934	2.4926	2.5127	6.7902	6.1114	6.0729		1.7713	1.7814
H15	2.7714	4.1511	2.1845	5.1195	1.0988	2.5227	4.4065	4.6790	2.5453	3.0870	6.1114	5.0383	5.3070	1.7713		1.7758
H16	2.7383	4.1255	2.1780	5.0828	1.0963	3.0006	4.7220	4.3016	3.0902	2.5145	6.0729	5.3070	4.9640	1.7814	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.385	N1	C2	H7	112.372
N1	C2	H8	107.365	N1	C3	C5	111.385
N1	C3	H9	112.372	N1	C3	H10	107.365
C2	N1	C3	114.217	C2	N1	H6	109.401
C2	C4	H11	110.703	C2	C4	H12	111.118
C2	C4	H13	110.754	C3	N1	H6	109.401
C3	C5	H14	110.703	C3	C5	H15	111.118
C3	C5	H16	110.754	C4	C2	H7	109.619
C4	C2	H8	109.618	C5	C3	H8	151.084
C5	C3	H10	109.618	H7	C2	H8	106.306
H9	C3	H10	106.306	H11	C4	H12	107.540
H11	C4	H13	108.618	H12	C4	H13	107.991
H14	C5	H15	107.540	H14	C5	H16	108.618
H15	C5	H16	107.991

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.135
2	C	-0.064
3	C	-0.064
4	C	-0.675
5	C	-0.675
6	H	-0.034
7	H	0.145
8	H	0.184
9	H	0.145
10	H	0.184
11	H	0.194
12	H	0.141
13	H	0.160
14	H	0.194
15	H	0.141
16	H	0.160

	x	y	z	Total
	-0.735	0.412	0.000	0.842
CHELPG
AIM
ESP

	x	y	z
x	8.714	-0.256	0.000
y	-0.256	9.651	0.000
z	0.000	0.000	12.070

<r²>	191.484
(<r²>)^1/2	13.838

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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