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	hartrees
Energy at 0K	-213.674869
Energy at 298.15K	-213.687567
HF Energy	-213.369538
Nuclear repulsion energy	188.682016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3371	0.08
2	A'	3131	3009	42.86
3	A'	3113	2991	61.55
4	A'	3058	2939	49.89
5	A'	3047	2928	9.31
6	A'	2944	2829	171.83
7	A'	1538	1478	1.91
8	A'	1513	1454	2.55
9	A'	1505	1446	13.14
10	A'	1434	1378	3.10
11	A'	1409	1354	0.45
12	A'	1328	1276	4.15
13	A'	1237	1189	1.70
14	A'	1172	1127	11.57
15	A'	1064	1023	7.11
16	A'	905	870	4.12
17	A'	832	799	0.94
18	A'	758	729	71.25
19	A'	424	408	0.19
20	A'	254	244	1.19
21	A'	186	178	0.88
22	A'	111	106	1.27
23	A"	3131	3009	8.54
24	A"	3112	2991	18.30
25	A"	3056	2937	3.19
26	A"	3046	2927	29.46
27	A"	2942	2827	14.43
28	A"	1528	1468	2.11
29	A"	1516	1457	5.96
30	A"	1509	1450	7.46
31	A"	1486	1428	21.60
32	A"	1420	1364	9.20
33	A"	1366	1313	24.11
34	A"	1296	1245	3.70
35	A"	1162	1117	52.10
36	A"	1122	1078	11.02
37	A"	1073	1031	0.88
38	A"	948	911	0.52
39	A"	814	782	0.45
40	A"	428	411	0.35
41	A"	255	245	0.56
42	A"	115	110	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.517	1.220
C3	0.017	0.517	-1.220
C4	0.017	-0.371	2.453
C5	0.017	-0.371	-2.453
H6	-0.785	-0.900	0.000
H7	-0.835	1.214	1.262
H8	0.919	1.132	1.209
H9	-0.835	1.214	-1.262
H10	0.919	1.132	-1.209
H11	0.035	0.229	3.362
H12	-0.878	-0.994	2.485
H13	0.885	-1.027	2.451
H14	0.035	0.229	-3.362
H15	-0.878	-0.994	-2.485
H16	0.885	-1.027	-2.451

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4574	1.4574	2.4550	2.4550	1.0138	2.1330	2.0669	2.1330	2.0669	3.4009	2.7361	2.7051	3.4009	2.7361	2.7051
C2	1.4574		2.4397	1.5199	3.7790	2.0347	1.1010	1.0920	2.7146	2.6632	2.1620	2.1646	2.1574	4.5914	4.1002	4.0758
C3	1.4574	2.4397		3.7790	1.5199	2.0347	2.7146	2.6632	1.1010	1.0920	4.5914	4.1002	4.0758	2.1620	2.1646	2.1574
C4	2.4550	1.5199	3.7790		4.9066	2.6349	2.1576	2.1497	4.1277	4.0605	1.0893	1.0911	1.0885	5.8466	5.0575	5.0233
C5	2.4550	3.7790	1.5199	4.9066		2.6349	4.1277	4.0605	2.1576	2.1497	5.8466	5.0575	5.0233	1.0893	1.0911	1.0885
H6	1.0138	2.0347	2.0347	2.6349	2.6349		2.4619	2.9151	2.4619	2.9151	3.6405	2.4887	2.9687	3.6405	2.4887	2.9687
H7	2.1330	1.1010	2.7146	2.1576	4.1277	2.4619		1.7566	2.5237	3.0313	2.4775	2.5242	3.0649	4.8072	4.3491	4.6651
H8	2.0669	1.0920	2.6632	2.1497	4.0605	2.9151	1.7566		3.0313	2.4185	2.4968	3.0625	2.4914	4.7432	4.6260	4.2498
H9	2.1330	2.7146	1.1010	4.1277	2.1576	2.4619	2.5237	3.0313		1.7566	4.8072	4.3491	4.6651	2.4775	2.5242	3.0649
H10	2.0669	2.6632	1.0920	4.0605	2.1497	2.9151	3.0313	2.4185	1.7566		4.7432	4.6260	4.2498	2.4968	3.0625	2.4914
H11	3.4009	2.1620	4.5914	1.0893	5.8466	3.6405	2.4775	2.4968	4.8072	4.7432		1.7604	1.7701	6.7249	6.0435	6.0078
H12	2.7361	2.1646	4.1002	1.0911	5.0575	2.4887	2.5242	3.0625	4.3491	4.6260	1.7604		1.7639	6.0435	4.9703	5.2414
H13	2.7051	2.1574	4.0758	1.0885	5.0233	2.9687	3.0649	2.4914	4.6651	4.2498	1.7701	1.7639		6.0078	5.2414	4.9013
H14	3.4009	4.5914	2.1620	5.8466	1.0893	3.6405	4.8072	4.7432	2.4775	2.4968	6.7249	6.0435	6.0078		1.7604	1.7701
H15	2.7361	4.1002	2.1646	5.0575	1.0911	2.4887	4.3491	4.6260	2.5242	3.0625	6.0435	4.9703	5.2414	1.7604		1.7639
H16	2.7051	4.0758	2.1574	5.0233	1.0885	2.9687	4.6651	4.2498	3.0649	2.4914	6.0078	5.2414	4.9013	1.7701	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.073	N1	C2	H7	112.213
N1	C2	H8	107.469	N1	C3	C5	111.073
N1	C3	H9	112.213	N1	C3	H10	107.469
C2	N1	C3	113.644	C2	N1	H6	109.533
C2	C4	H11	110.829	C2	C4	H12	110.937
C2	C4	H13	110.516	C3	N1	H6	109.533
C3	C5	H14	110.829	C3	C5	H15	110.937
C3	C5	H16	110.516	C4	C2	H7	109.789
C4	C2	H8	109.696	C5	C3	H8	151.067
C5	C3	H10	109.696	H7	C2	H8	106.449
H9	C3	H10	106.449	H11	C4	H12	107.674
H11	C4	H13	108.733	H12	C4	H13	108.049
H14	C5	H15	107.674	H14	C5	H16	108.733
H15	C5	H16	108.049

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

using model chemistry: B2PLYP/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	-0.207
2	C	-0.240
3	C	-0.240
4	C	-0.868
5	C	-0.868
6	H	0.014
7	H	0.228
8	H	0.257
9	H	0.228
10	H	0.257
11	H	0.271
12	H	0.214
13	H	0.233
14	H	0.271
15	H	0.214
16	H	0.233

	x	y	z	Total
	-0.783	0.459	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	8.179	-0.151	0.000
y	-0.151	8.967	0.000
z	0.000	0.000	11.107

<r²>	187.430
(<r²>)^1/2	13.691

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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