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	hartrees
Energy at 0K	-213.824807
Energy at 298.15K	-213.837478
HF Energy	-213.824807
Nuclear repulsion energy	189.162590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3393	0.06
2	A'	3135	3004	38.89
3	A'	3116	2986	59.49
4	A'	3054	2926	58.40
5	A'	3048	2920	4.45
6	A'	2938	2815	173.62
7	A'	1526	1462	2.85
8	A'	1498	1435	2.73
9	A'	1489	1427	14.73
10	A'	1429	1370	2.78
11	A'	1397	1338	1.04
12	A'	1320	1265	3.91
13	A'	1233	1181	2.06
14	A'	1171	1122	13.80
15	A'	1075	1030	7.55
16	A'	903	865	4.02
17	A'	826	791	1.31
18	A'	749	718	73.98
19	A'	425	407	0.25
20	A'	250	239	1.11
21	A'	183	176	0.93
22	A'	109	105	1.17
23	A"	3135	3003	10.33
24	A"	3116	2986	14.87
25	A"	3053	2925	7.36
26	A"	3047	2919	23.33
27	A"	2935	2812	16.00
28	A"	1515	1451	7.39
29	A"	1509	1446	13.40
30	A"	1494	1432	7.42
31	A"	1479	1417	14.04
32	A"	1409	1350	13.01
33	A"	1359	1302	21.79
34	A"	1287	1233	3.71
35	A"	1184	1134	52.55
36	A"	1117	1070	8.07
37	A"	1071	1027	2.28
38	A"	953	913	0.20
39	A"	807	773	0.46
40	A"	425	407	0.41
41	A"	250	240	0.59
42	A"	116	111	0.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.514	1.215
C3	0.017	0.514	-1.215
C4	0.017	-0.370	2.446
C5	0.017	-0.370	-2.446
H6	-0.775	-0.906	0.000
H7	-0.834	1.214	1.260
H8	0.919	1.131	1.207
H9	-0.834	1.214	-1.260
H10	0.919	1.131	-1.207
H11	0.039	0.230	3.355
H12	-0.880	-0.991	2.483
H13	0.883	-1.031	2.444
H14	0.039	0.230	-3.355
H15	-0.880	-0.991	-2.483
H16	0.883	-1.031	-2.444

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4490	1.4490	2.4474	2.4474	1.0118	2.1287	2.0619	2.1287	2.0619	3.3934	2.7352	2.7002	3.3934	2.7352	2.7002
C2	1.4490		2.4300	1.5149	3.7657	2.0294	1.1027	1.0934	2.7093	2.6576	2.1592	2.1628	2.1553	4.5791	4.0920	4.0646
C3	1.4490	2.4300		3.7657	1.5149	2.0294	2.7093	2.6576	1.1027	1.0934	4.5791	4.0920	4.0646	2.1592	2.1628	2.1553
C4	2.4474	1.5149	3.7657		4.8912	2.6259	2.1534	2.1450	4.1188	4.0510	1.0900	1.0921	1.0896	5.8319	5.0479	5.0091
C5	2.4474	3.7657	1.5149	4.8912		2.6259	4.1188	4.0510	2.1534	2.1450	5.8319	5.0479	5.0091	1.0900	1.0921	1.0896
H6	1.0118	2.0294	2.0294	2.6259	2.6259		2.4670	2.9116	2.4670	2.9116	3.6348	2.4866	2.9554	3.6348	2.4866	2.9554
H7	2.1287	1.1027	2.7093	2.1534	4.1188	2.4670		1.7556	2.5204	3.0278	2.4737	2.5221	3.0639	4.7992	4.3447	4.6588
H8	2.0619	1.0934	2.6576	2.1450	4.0510	2.9116	1.7556		3.0278	2.4145	2.4901	3.0612	2.4910	4.7332	4.6217	4.2432
H9	2.1287	2.7093	1.1027	4.1188	2.1534	2.4670	2.5204	3.0278		1.7556	4.7992	4.3447	4.6588	2.4737	2.5221	3.0639
H10	2.0619	2.6576	1.0934	4.0510	2.1450	2.9116	3.0278	2.4145	1.7556		4.7332	4.6217	4.2432	2.4901	3.0612	2.4910
H11	3.3934	2.1592	4.5791	1.0900	5.8319	3.6348	2.4737	2.4901	4.7992	4.7332		1.7602	1.7703	6.7107	6.0351	5.9942
H12	2.7352	2.1628	4.0920	1.0921	5.0479	2.4866	2.5221	3.0612	4.3447	4.6217	1.7602		1.7641	6.0351	4.9658	5.2327
H13	2.7002	2.1553	4.0646	1.0896	5.0091	2.9554	3.0639	2.4910	4.6588	4.2432	1.7703	1.7641		5.9942	5.2327	4.8872
H14	3.3934	4.5791	2.1592	5.8319	1.0900	3.6348	4.7992	4.7332	2.4737	2.4901	6.7107	6.0351	5.9942		1.7602	1.7703
H15	2.7352	4.0920	2.1628	5.0479	1.0921	2.4866	4.3447	4.6217	2.5221	3.0612	6.0351	4.9658	5.2327	1.7602		1.7641
H16	2.7002	4.0646	2.1553	5.0091	1.0896	2.9554	4.6588	4.2432	3.0639	2.4910	5.9942	5.2327	4.8872	1.7703	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.306	N1	C2	H7	112.363
N1	C2	H8	107.569	N1	C3	C5	111.306
N1	C3	H9	112.363	N1	C3	H10	107.569
C2	N1	C3	113.963	C2	N1	H6	109.837
C2	C4	H11	110.915	C2	C4	H12	111.079
C2	C4	H13	110.633	C3	N1	H6	109.837
C3	C5	H14	110.915	C3	C5	H15	111.079
C3	C5	H16	110.633	C4	C2	H7	109.701
C4	C2	H8	109.581	C5	C3	H8	151.154
C5	C3	H10	109.581	H7	C2	H8	106.142
H9	C3	H10	106.142	H11	C4	H12	107.546
H11	C4	H13	108.626	H12	C4	H13	107.922
H14	C5	H15	107.546	H14	C5	H16	108.626
H15	C5	H16	107.922

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

using model chemistry: mPW1PW91/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	-0.202
2	C	-0.163
3	C	-0.163
4	C	-0.726
5	C	-0.726
6	H	-0.012
7	H	0.188
8	H	0.201
9	H	0.188
10	H	0.201
11	H	0.216
12	H	0.187
13	H	0.205
14	H	0.216
15	H	0.187
16	H	0.205

	x	y	z	Total
	-0.763	0.394	0.000	0.859
CHELPG
AIM
ESP

	x	y	z
x	8.141	-0.145	0.000
y	-0.145	8.919	0.000
z	0.000	0.000	11.061

<r²>	186.229
(<r²>)^1/2	13.647

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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