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	hartrees
Energy at 0K	-213.785750
Energy at 298.15K	-213.798491
HF Energy	-213.785750
Nuclear repulsion energy	188.947668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3367	1.86
2	A'	3144	3000	53.46
3	A'	3123	2980	85.35
4	A'	3067	2927	61.26
5	A'	3054	2915	14.70
6	A'	2944	2810	199.50
7	A'	1547	1476	3.35
8	A'	1521	1452	3.11
9	A'	1511	1442	18.70
10	A'	1447	1381	3.42
11	A'	1409	1345	2.04
12	A'	1342	1280	4.03
13	A'	1247	1190	1.34
14	A'	1180	1126	15.66
15	A'	1080	1031	7.82
16	A'	915	874	7.95
17	A'	834	796	1.79
18	A'	783	747	78.63
19	A'	430	410	0.27
20	A'	264	252	0.92
21	A'	187	178	0.80
22	A'	114	109	1.36
23	A"	3144	3000	14.37
24	A"	3122	2980	18.60
25	A"	3064	2924	2.88
26	A"	3053	2914	34.01
27	A"	2939	2805	13.42
28	A"	1539	1469	17.72
29	A"	1532	1462	4.62
30	A"	1516	1447	10.28
31	A"	1502	1434	9.48
32	A"	1425	1360	19.79
33	A"	1372	1309	23.94
34	A"	1301	1241	5.10
35	A"	1189	1135	52.44
36	A"	1126	1075	8.27
37	A"	1081	1031	3.29
38	A"	959	915	0.19
39	A"	813	776	0.35
40	A"	429	409	0.62
41	A"	265	253	0.77
42	A"	119	114	1.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.516	1.214
C3	0.017	0.516	-1.214
C4	0.017	-0.370	2.446
C5	0.017	-0.370	-2.446
H6	-0.799	-0.884	0.000
H7	-0.833	1.221	1.260
H8	0.922	1.132	1.207
H9	-0.833	1.221	-1.260
H10	0.922	1.132	-1.207
H11	0.075	0.225	3.360
H12	-0.896	-0.971	2.504
H13	0.866	-1.055	2.422
H14	0.075	0.225	-3.360
H15	-0.896	-0.971	-2.504
H16	0.866	-1.055	-2.422

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4516	1.4516	2.4476	2.4476	1.0146	2.1359	2.0666	2.1359	2.0666	3.3981	2.7528	2.6807	3.3981	2.7528	2.6807
C2	1.4516		2.4282	1.5173	3.7657	2.0241	1.1052	1.0952	2.7090	2.6574	2.1663	2.1693	2.1556	4.5836	4.1066	4.0506
C3	1.4516	2.4282		3.7657	1.5173	2.0241	2.7090	2.6574	1.1052	1.0952	4.5836	4.1066	4.0506	2.1663	2.1693	2.1556
C4	2.4476	1.5173	3.7657		4.8920	2.6290	2.1589	2.1473	4.1213	4.0523	1.0920	1.0942	1.0913	5.8366	5.0687	4.9885
C5	2.4476	3.7657	1.5173	4.8920		2.6290	4.1213	4.0523	2.1589	2.1473	5.8366	5.0687	4.9885	1.0920	1.0942	1.0913
H6	1.0146	2.0241	2.0241	2.6290	2.6290		2.4530	2.9123	2.4530	2.9123	3.6443	2.5070	2.9439	3.6443	2.5070	2.9439
H7	2.1359	1.1052	2.7090	2.1589	4.1213	2.4530		1.7581	2.5193	3.0287	2.4955	2.5210	3.0687	4.8122	4.3555	4.6496
H8	2.0666	1.0952	2.6574	2.1473	4.0523	2.9123	1.7581		3.0287	2.4142	2.4851	3.0673	2.5022	4.7327	4.6364	4.2372
H9	2.1359	2.7090	1.1052	4.1213	2.1589	2.4530	2.5193	3.0287		1.7581	4.8122	4.3555	4.6496	2.4955	2.5210	3.0687
H10	2.0666	2.6574	1.0952	4.0523	2.1473	2.9123	3.0287	2.4142	1.7581		4.7327	4.6364	4.2372	2.4851	3.0673	2.5022
H11	3.3981	2.1663	4.5836	1.0920	5.8366	3.6443	2.4955	2.4851	4.8122	4.7327		1.7622	1.7732	6.7199	6.0624	5.9742
H12	2.7528	2.1693	4.1066	1.0942	5.0687	2.5070	2.5210	3.0673	4.3555	4.6364	1.7622		1.7659	6.0624	5.0072	5.2317
H13	2.6807	2.1556	4.0506	1.0913	4.9885	2.9439	3.0687	2.5022	4.6496	4.2372	1.7732	1.7659		5.9742	5.2317	4.8434
H14	3.3981	4.5836	2.1663	5.8366	1.0920	3.6443	4.8122	4.7327	2.4955	2.4851	6.7199	6.0624	5.9742		1.7622	1.7732
H15	2.7528	4.1066	2.1693	5.0687	1.0942	2.5070	4.3555	4.6364	2.5210	3.0673	6.0624	5.0072	5.2317	1.7622		1.7659
H16	2.6807	4.0506	2.1556	4.9885	1.0913	2.9439	4.6496	4.2372	3.0687	2.5022	5.9742	5.2317	4.8434	1.7732	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.039	N1	C2	H7	112.602
N1	C2	H8	107.648	N1	C3	C5	111.039
N1	C3	H9	112.602	N1	C3	H10	107.648
C2	N1	C3	113.512	C2	N1	H6	109.029
C2	C4	H11	111.191	C2	C4	H12	111.301
C2	C4	H13	110.383	C3	N1	H6	109.029
C3	C5	H14	111.191	C3	C5	H15	111.301
C3	C5	H16	110.383	C4	C2	H7	109.820
C4	C2	H8	109.491	C5	C3	H8	151.061
C5	C3	H10	109.491	H7	C2	H8	106.062
H9	C3	H10	106.062	H11	C4	H12	107.421
H11	C4	H13	108.607	H12	C4	H13	107.806
H14	C5	H15	107.421	H14	C5	H16	108.607
H15	C5	H16	107.806

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

using model chemistry: mPW1PW91/6-311G*

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	-0.519
2	C	-0.292
3	C	-0.292
4	C	-0.665
5	C	-0.665
6	H	0.302
7	H	0.185
8	H	0.218
9	H	0.185
10	H	0.218
11	H	0.221
12	H	0.212
13	H	0.230
14	H	0.221
15	H	0.212
16	H	0.230

	x	y	z	Total
	-0.840	0.412	0.000	0.936
CHELPG
AIM
ESP

	x	y	z
x	7.181	0.025	0.000
y	0.025	7.701	0.000
z	0.000	0.000	9.665

<r²>	186.357
(<r²>)^1/2	13.651

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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