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	hartrees
Energy at 0K	-213.816202
Energy at 298.15K	-213.828857
HF Energy	-213.816202
Nuclear repulsion energy	188.079618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3371	0.94
2	A'	3119	3010	44.01
3	A'	3098	2989	63.41
4	A'	3034	2928	56.50
5	A'	3029	2923	15.51
6	A'	2913	2811	163.42
7	A'	1530	1477	0.56
8	A'	1500	1448	1.42
9	A'	1491	1439	9.50
10	A'	1427	1377	2.82
11	A'	1401	1352	0.16
12	A'	1319	1273	3.85
13	A'	1234	1191	1.51
14	A'	1165	1124	12.90
15	A'	1056	1019	5.09
16	A'	904	872	6.78
17	A'	825	796	0.80
18	A'	759	732	70.92
19	A'	423	409	0.24
20	A'	254	245	0.82
21	A'	184	178	0.92
22	A'	110	107	0.91
23	A"	3119	3010	11.33
24	A"	3097	2989	16.01
25	A"	3033	2927	24.94
26	A"	3026	2920	4.07
27	A"	2907	2805	14.06
28	A"	1517	1464	6.16
29	A"	1507	1454	11.14
30	A"	1496	1444	7.11
31	A"	1478	1426	12.33
32	A"	1408	1359	7.19
33	A"	1358	1311	38.22
34	A"	1283	1238	3.64
35	A"	1163	1122	48.65
36	A"	1114	1075	12.80
37	A"	1064	1027	1.02
38	A"	942	909	0.58
39	A"	809	780	0.39
40	A"	423	408	0.30
41	A"	255	246	0.66
42	A"	118	114	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.277	0.000
C2	0.017	0.518	1.222
C3	0.017	0.518	-1.222
C4	0.017	-0.375	2.460
C5	0.017	-0.375	-2.460
H6	-0.794	-0.890	0.000
H7	-0.834	1.226	1.273
H8	0.925	1.136	1.215
H9	-0.834	1.226	-1.273
H10	0.925	1.136	-1.215
H11	0.056	0.225	3.374
H12	-0.891	-0.987	2.504
H13	0.877	-1.050	2.446
H14	0.056	0.225	-3.374
H15	-0.891	-0.987	-2.504
H16	0.877	-1.050	-2.446

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4580	1.4580	2.4618	2.4618	1.0165	2.1452	2.0731	2.1452	2.0731	3.4117	2.7571	2.7056	3.4117	2.7571	2.7056
C2	1.4580		2.4443	1.5262	3.7887	2.0332	1.1075	1.0981	2.7297	2.6736	2.1726	2.1760	2.1674	4.6061	4.1204	4.0810
C3	1.4580	2.4443		3.7887	1.5262	2.0332	2.7297	2.6736	1.1075	1.0981	4.6061	4.1204	4.0810	2.1726	2.1760	2.1674
C4	2.4618	1.5262	3.7887		4.9197	2.6407	2.1663	2.1576	4.1498	4.0761	1.0942	1.0964	1.0936	5.8651	5.0836	5.0261
C5	2.4618	3.7887	1.5262	4.9197		2.6407	4.1498	4.0761	2.1663	2.1576	5.8651	5.0836	5.0261	1.0942	1.0964	1.0936
H6	1.0165	2.0332	2.0332	2.6407	2.6407		2.4696	2.9217	2.4696	2.9217	3.6540	2.5081	2.9663	3.6540	2.5081	2.9663
H7	2.1452	1.1075	2.7297	2.1663	4.1498	2.4696		1.7615	2.5465	3.0485	2.4918	2.5327	3.0792	4.8368	4.3783	4.6838
H8	2.0731	1.0981	2.6736	2.1576	4.0761	2.9217	1.7615		3.0485	2.4310	2.4993	3.0770	2.5095	4.7595	4.6523	4.2649
H9	2.1452	2.7297	1.1075	4.1498	2.1663	2.4696	2.5465	3.0485		1.7615	4.8368	4.3783	4.6838	2.4918	2.5327	3.0792
H10	2.0731	2.6736	1.0981	4.0761	2.1576	2.9217	3.0485	2.4310	1.7615		4.7595	4.6523	4.2649	2.4993	3.0770	2.5095
H11	3.4117	2.1726	4.6061	1.0942	5.8651	3.6540	2.4918	2.4993	4.8368	4.7595		1.7672	1.7781	6.7489	6.0767	6.0146
H12	2.7571	2.1760	4.1204	1.0964	5.0836	2.5081	2.5327	3.0770	4.3783	4.6523	1.7672		1.7704	6.0767	5.0086	5.2569
H13	2.7056	2.1674	4.0810	1.0936	5.0261	2.9663	3.0792	2.5095	4.6838	4.2649	1.7781	1.7704		6.0146	5.2569	4.8917
H14	3.4117	4.6061	2.1726	5.8651	1.0942	3.6540	4.8368	4.7595	2.4918	2.4993	6.7489	6.0767	6.0146		1.7672	1.7781
H15	2.7571	4.1204	2.1760	5.0836	1.0964	2.5081	4.3783	4.6523	2.5327	3.0770	6.0767	5.0086	5.2569	1.7672		1.7704
H16	2.7056	4.0810	2.1674	5.0261	1.0936	2.9663	4.6838	4.2649	3.0792	2.5095	6.0146	5.2569	4.8917	1.7781	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.147	N1	C2	H7	112.767
N1	C2	H8	107.565	N1	C3	C5	111.147
N1	C3	H9	112.767	N1	C3	H10	107.565
C2	N1	C3	113.913	C2	N1	H6	109.204
C2	C4	H11	110.940	C2	C4	H12	111.076
C2	C4	H13	110.557	C3	N1	H6	109.204
C3	C5	H14	110.940	C3	C5	H15	111.076
C3	C5	H16	110.557	C4	C2	H7	109.652
C4	C2	H8	109.523	C5	C3	H8	151.003
C5	C3	H10	109.523	H7	C2	H8	106.000
H9	C3	H10	106.000	H11	C4	H12	107.552
H11	C4	H13	108.721	H12	C4	H13	107.877
H14	C5	H15	107.552	H14	C5	H16	108.721
H15	C5	H16	107.877

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.279
2	C	-0.096
3	C	-0.096
4	C	-0.386
5	C	-0.386
6	H	0.206
7	H	0.071
8	H	0.100
9	H	0.071
10	H	0.100
11	H	0.112
12	H	0.109
13	H	0.126
14	H	0.112
15	H	0.109
16	H	0.126

	x	y	z	Total
	-0.709	0.287	0.000	0.765
CHELPG
AIM
ESP

	x	y	z
x	6.992	0.105	0.000
y	0.105	7.420	0.000
z	0.000	0.000	9.616

<r²>	187.908
(<r²>)^1/2	13.708

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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