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	hartrees
Energy at 0K	-213.808218
Energy at 298.15K	-213.820935
HF Energy	-213.808218
Nuclear repulsion energy	189.016151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3385	0.11
2	A'	3139	3001	42.80
3	A'	3118	2981	64.79
4	A'	3055	2921	63.70
5	A'	3048	2913	8.12
6	A'	2947	2817	175.58
7	A'	1530	1463	2.32
8	A'	1500	1434	4.87
9	A'	1498	1432	12.76
10	A'	1445	1382	2.96
11	A'	1406	1344	1.66
12	A'	1335	1276	4.17
13	A'	1240	1185	1.94
14	A'	1177	1125	15.03
15	A'	1077	1029	7.09
16	A'	912	872	4.97
17	A'	836	799	1.39
18	A'	764	730	75.22
19	A'	433	414	0.35
20	A'	247	236	0.84
21	A'	195	187	0.84
22	A'	126	120	1.13
23	A"	3139	3001	11.56
24	A"	3117	2980	16.28
25	A"	3054	2920	3.93
26	A"	3047	2913	27.43
27	A"	2945	2815	12.61
28	A"	1523	1456	26.11
29	A"	1517	1450	0.00
30	A"	1497	1431	4.02
31	A"	1489	1424	13.07
32	A"	1420	1357	16.83
33	A"	1373	1312	18.09
34	A"	1297	1240	4.21
35	A"	1192	1139	49.50
36	A"	1124	1075	8.27
37	A"	1077	1030	1.63
38	A"	954	912	0.17
39	A"	814	779	0.53
40	A"	436	417	0.45
41	A"	253	242	0.78
42	A"	94	90	0.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.277	0.000
C2	0.017	0.517	1.216
C3	0.017	0.517	-1.216
C4	0.017	-0.372	2.446
C5	0.017	-0.372	-2.446
H6	-0.783	-0.897	0.000
H7	-0.833	1.217	1.260
H8	0.921	1.132	1.209
H9	-0.833	1.217	-1.260
H10	0.921	1.132	-1.209
H11	0.061	0.224	3.358
H12	-0.891	-0.978	2.490
H13	0.871	-1.047	2.427
H14	0.061	0.224	-3.358
H15	-0.891	-0.978	-2.490
H16	0.871	-1.047	-2.427

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4515	1.4515	2.4482	2.4482	1.0126	2.1312	2.0645	2.1312	2.0645	3.3954	2.7410	2.6858	3.3954	2.7410	2.6858
C2	1.4515		2.4310	1.5180	3.7681	2.0290	1.1022	1.0934	2.7096	2.6597	2.1630	2.1633	2.1549	4.5832	4.0968	4.0550
C3	1.4515	2.4310		3.7681	1.5180	2.0290	2.7096	2.6597	1.1022	1.0934	4.5832	4.0968	4.0550	2.1630	2.1633	2.1549
C4	2.4482	1.5180	3.7681		4.8927	2.6269	2.1574	2.1467	4.1214	4.0545	1.0899	1.0922	1.0895	5.8351	5.0551	4.9934
C5	2.4482	3.7681	1.5180	4.8927		2.6269	4.1214	4.0545	2.1574	2.1467	5.8351	5.0551	4.9934	1.0899	1.0922	1.0895
H6	1.0126	2.0290	2.0290	2.6269	2.6269		2.4622	2.9124	2.4622	2.9124	3.6394	2.4931	2.9411	3.6394	2.4931	2.9411
H7	2.1312	1.1022	2.7096	2.1574	4.1214	2.4622		1.7564	2.5204	3.0298	2.4873	2.5165	3.0650	4.8077	4.3453	4.6505
H8	2.0645	1.0934	2.6597	2.1467	4.0545	2.9124	1.7564		3.0298	2.4181	2.4865	3.0612	2.4967	4.7353	4.6271	4.2391
H9	2.1312	2.7096	1.1022	4.1214	2.1574	2.4622	2.5204	3.0298		1.7564	4.8077	4.3453	4.6505	2.4873	2.5165	3.0650
H10	2.0645	2.6597	1.0934	4.0545	2.1467	2.9124	3.0298	2.4181	1.7564		4.7353	4.6271	4.2391	2.4865	3.0612	2.4967
H11	3.3954	2.1630	4.5832	1.0899	5.8351	3.6394	2.4873	2.4865	4.8077	4.7353		1.7615	1.7720	6.7162	6.0451	5.9781
H12	2.7410	2.1633	4.0968	1.0922	5.0551	2.4931	2.5165	3.0612	4.3453	4.6271	1.7615		1.7648	6.0451	4.9790	5.2231
H13	2.6858	2.1549	4.0550	1.0895	4.9934	2.9411	3.0650	2.4967	4.6505	4.2391	1.7720	1.7648		5.9781	5.2231	4.8536
H14	3.3954	4.5832	2.1630	5.8351	1.0899	3.6394	4.8077	4.7353	2.4873	2.4865	6.7162	6.0451	5.9781		1.7615	1.7720
H15	2.7410	4.0968	2.1633	5.0551	1.0922	2.4931	4.3453	4.6271	2.5165	3.0612	6.0451	4.9790	5.2231	1.7615		1.7648
H16	2.6858	4.0550	2.1549	4.9934	1.0895	2.9411	4.6505	4.2391	3.0650	2.4967	5.9781	5.2231	4.8536	1.7720	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.045	N1	C2	H7	112.424
N1	C2	H8	107.603	N1	C3	C5	111.045
N1	C3	H9	112.424	N1	C3	H10	107.603
C2	N1	C3	113.738	C2	N1	H6	109.570
C2	C4	H11	111.009	C2	C4	H12	110.897
C2	C4	H13	110.390	C3	N1	H6	109.570
C3	C5	H14	111.009	C3	C5	H15	110.897
C3	C5	H16	110.390	C4	C2	H7	109.832
C4	C2	H8	109.512	C5	C3	H8	150.981
C5	C3	H10	109.512	H7	C2	H8	106.257
H9	C3	H10	106.257	H11	C4	H12	107.662
H11	C4	H13	108.799	H12	C4	H13	107.979
H14	C5	H15	107.662	H14	C5	H16	108.799
H15	C5	H16	107.979

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

using model chemistry: wB97X-D/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	-0.218
2	C	-0.059
3	C	-0.059
4	C	-0.268
5	C	-0.268
6	H	0.095
7	H	0.052
8	H	0.080
9	H	0.052
10	H	0.080
11	H	0.085
12	H	0.079
13	H	0.094
14	H	0.085
15	H	0.079
16	H	0.094

	x	y	z	Total
	-0.754	0.378	0.000	0.843
CHELPG
AIM
ESP

	x	y	z
x	7.712	-0.004	0.000
y	-0.004	8.294	0.000
z	0.000	0.000	10.402

<r²>	186.229
(<r²>)^1/2	13.647

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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