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	hartrees
Energy at 0K	-212.491588
Energy at 298.15K	-212.504115
HF Energy	-212.491588
Nuclear repulsion energy	185.194673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3221	10.10
2	A'	3055	3035	48.41
3	A'	3030	3010	67.49
4	A'	2981	2962	52.10
5	A'	2972	2953	5.38
6	A'	2833	2815	179.63
7	A'	1553	1543	0.68
8	A'	1535	1525	2.26
9	A'	1523	1513	14.09
10	A'	1418	1409	4.74
11	A'	1392	1383	0.51
12	A'	1305	1297	0.72
13	A'	1222	1214	2.05
14	A'	1129	1122	5.32
15	A'	987	981	0.47
16	A'	903	897	13.32
17	A'	836	830	7.08
18	A'	679	675	82.20
19	A'	407	404	0.32
20	A'	252	250	0.91
21	A'	180	179	1.28
22	A'	101	100	1.30
23	A"	3055	3035	8.65
24	A"	3030	3010	20.63
25	A"	2978	2959	10.22
26	A"	2971	2951	18.25
27	A"	2824	2805	19.31
28	A"	1544	1534	0.84
29	A"	1531	1521	4.52
30	A"	1526	1516	7.47
31	A"	1470	1460	6.12
32	A"	1415	1406	8.39
33	A"	1334	1325	42.50
34	A"	1286	1277	9.31
35	A"	1105	1098	0.02
36	A"	1080	1073	66.38
37	A"	1031	1024	11.35
38	A"	901	895	0.77
39	A"	825	820	0.93
40	A"	409	406	1.10
41	A"	253	251	1.00
42	A"	125	124	1.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.284	0.000
C2	0.017	0.540	1.251
C3	0.017	0.540	-1.251
C4	0.017	-0.388	2.491
C5	0.017	-0.388	-2.491
H6	-0.818	-0.903	0.000
H7	-0.839	1.253	1.315
H8	0.941	1.144	1.241
H9	-0.839	1.253	-1.315
H10	0.941	1.144	-1.241
H11	0.095	0.200	3.421
H12	-0.916	-0.978	2.534
H13	0.867	-1.085	2.426
H14	0.095	0.200	-3.421
H15	-0.916	-0.978	-2.534
H16	0.867	-1.085	-2.426

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4974	1.4974	2.4937	2.4937	1.0396	2.1961	2.1052	2.1961	2.1052	3.4554	2.7885	2.6930	3.4554	2.7885	2.6930
C2	1.4974		2.5012	1.5497	3.8555	2.0842	1.1160	1.1042	2.7970	2.7252	2.1978	2.1959	2.1785	4.6841	4.1833	4.1090
C3	1.4974	2.5012		3.8555	1.5497	2.0842	2.7970	2.7252	1.1160	1.1042	4.6841	4.1833	4.1090	2.1978	2.1959	2.1785
C4	2.4937	1.5497	3.8555		4.9830	2.6776	2.1935	2.1832	4.2327	4.1393	1.1024	1.1043	1.1009	5.9417	5.1457	5.0392
C5	2.4937	3.8555	1.5497	4.9830		2.6776	4.2327	4.1393	2.1935	2.1832	5.9417	5.1457	5.0392	1.1024	1.1043	1.1009
H6	1.0396	2.0842	2.0842	2.6776	2.6776		2.5257	2.9707	2.5257	2.9707	3.7082	2.5375	2.9594	3.7082	2.5375	2.9594
H7	2.1961	1.1160	2.7970	2.1935	4.2327	2.5257		1.7854	2.6298	3.1168	2.5330	2.5434	3.1005	4.9403	4.4496	4.7302
H8	2.1052	1.1042	2.7252	2.1832	4.1393	2.9707	1.7854		3.1168	2.4819	2.5213	3.1022	2.5258	4.8307	4.7121	4.2923
H9	2.1961	2.7970	1.1160	4.2327	2.1935	2.5257	2.6298	3.1168		1.7854	4.9403	4.4496	4.7302	2.5330	2.5434	3.1005
H10	2.1052	2.7252	1.1042	4.1393	2.1832	2.9707	3.1168	2.4819	1.7854		4.8307	4.7121	4.2923	2.5213	3.1022	2.5258
H11	3.4554	2.1978	4.6841	1.1024	5.9417	3.7082	2.5330	2.5213	4.9403	4.8307		1.7874	1.7985	6.8410	6.1540	6.0360
H12	2.7885	2.1959	4.1833	1.1043	5.1457	2.5375	2.5434	3.1022	4.4496	4.7121	1.7874		1.7893	6.1540	5.0689	5.2726
H13	2.6930	2.1785	4.1090	1.1009	5.0392	2.9594	3.1005	2.5258	4.7302	4.2923	1.7985	1.7893		6.0360	5.2726	4.8529
H14	3.4554	4.6841	2.1978	5.9417	1.1024	3.7082	4.9403	4.8307	2.5330	2.5213	6.8410	6.1540	6.0360		1.7874	1.7985
H15	2.7885	4.1833	2.1959	5.1457	1.1043	2.5375	4.4496	4.7121	2.5434	3.1022	6.1540	5.0689	5.2726	1.7874		1.7893
H16	2.6930	4.1090	2.1785	5.0392	1.1009	2.9594	4.7302	4.2923	3.1005	2.5258	6.0360	5.2726	4.8529	1.7985	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.834	N1	C2	H7	113.547
N1	C2	H8	107.069	N1	C3	C5	109.834
N1	C3	H9	113.547	N1	C3	H10	107.069
C2	N1	C3	113.269	C2	N1	H6	109.141
C2	C4	H11	110.798	C2	C4	H12	110.537
C2	C4	H13	109.380	C3	N1	H6	109.141
C3	C5	H14	110.798	C3	C5	H15	110.537
C3	C5	H16	109.380	C4	C2	H7	109.669
C4	C2	H8	109.550	C5	C3	H8	149.861
C5	C3	H10	109.550	H7	C2	H8	107.052
H9	C3	H10	107.052	H11	C4	H12	108.185
H11	C4	H13	109.430	H12	C4	H13	108.465
H14	C5	H15	108.185	H14	C5	H16	109.430
H15	C5	H16	108.465

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

using model chemistry: BLYP/3-21G*

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	-0.506
2	C	-0.203
3	C	-0.203
4	C	-0.525
5	C	-0.525
6	H	0.244
7	H	0.143
8	H	0.184
9	H	0.143
10	H	0.184
11	H	0.172
12	H	0.168
13	H	0.192
14	H	0.172
15	H	0.168
16	H	0.192

	x	y	z	Total
	-0.829	0.394	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	6.503	0.154	0.000
y	0.154	6.902	0.000
z	0.000	0.000	9.195

<r²>	192.674
(<r²>)^1/2	13.881

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

using model chemistry: BLYP/3-21G*

States and conformations

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