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	hartrees
Energy at 0K	-213.739113
Energy at 298.15K	-213.751864
HF Energy	-213.739113
Nuclear repulsion energy	188.326076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3350	0.38
2	A'	3154	3004	36.82
3	A'	3131	2982	60.78
4	A'	3061	2916	61.94
5	A'	3049	2905	16.41
6	A'	2935	2796	183.47
7	A'	1511	1439	1.18
8	A'	1480	1410	2.83
9	A'	1471	1402	14.53
10	A'	1437	1369	1.94
11	A'	1385	1319	0.76
12	A'	1325	1263	4.10
13	A'	1235	1176	1.79
14	A'	1172	1116	17.61
15	A'	1086	1034	7.45
16	A'	915	872	7.04
17	A'	836	796	2.09
18	A'	791	753	68.59
19	A'	434	414	0.28
20	A'	260	248	0.69
21	A'	193	184	0.75
22	A'	121	116	1.02
23	A"	3154	3004	10.94
24	A"	3130	2982	13.50
25	A"	3060	2915	0.58
26	A"	3049	2904	32.76
27	A"	2931	2792	11.87
28	A"	1517	1446	37.39
29	A"	1495	1424	0.05
30	A"	1477	1407	4.03
31	A"	1467	1398	4.37
32	A"	1404	1338	18.81
33	A"	1356	1292	29.09
34	A"	1284	1223	3.91
35	A"	1204	1147	43.11
36	A"	1115	1062	6.33
37	A"	1074	1023	3.27
38	A"	960	914	0.12
39	A"	815	776	0.37
40	A"	433	413	0.58
41	A"	262	250	0.83
42	A"	109	103	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.517	1.215
C3	0.017	0.517	-1.215
C4	0.017	-0.372	2.450
C5	0.017	-0.372	-2.450
H6	-0.809	-0.880	0.000
H7	-0.837	1.229	1.264
H8	0.931	1.137	1.209
H9	-0.837	1.229	-1.264
H10	0.931	1.137	-1.209
H11	0.073	0.228	3.371
H12	-0.904	-0.976	2.502
H13	0.873	-1.063	2.425
H14	0.073	0.228	-3.371
H15	-0.904	-0.976	-2.502
H16	0.873	-1.063	-2.425

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4534	1.4534	2.4520	2.4520	1.0210	2.1462	2.0749	2.1462	2.0749	3.4091	2.7559	2.6876	3.4091	2.7559	2.6876
C2	1.4534		2.4310	1.5214	3.7720	2.0273	1.1135	1.1042	2.7176	2.6642	2.1750	2.1755	2.1655	4.5954	4.1109	4.0592
C3	1.4534	2.4310		3.7720	1.5214	2.0273	2.7176	2.6642	1.1135	1.1042	4.5954	4.1109	4.0592	2.1750	2.1755	2.1655
C4	2.4520	1.5214	3.7720		4.9005	2.6352	2.1685	2.1570	4.1340	4.0624	1.1001	1.1028	1.1000	5.8519	5.0737	4.9973
C5	2.4520	3.7720	1.5214	4.9005		2.6352	4.1340	4.0624	2.1685	2.1570	5.8519	5.0737	4.9973	1.1001	1.1028	1.1000
H6	1.0210	2.0273	2.0273	2.6352	2.6352		2.4588	2.9251	2.4588	2.9251	3.6559	2.5061	2.9566	3.6559	2.5061	2.9566
H7	2.1462	1.1135	2.7176	2.1685	4.1340	2.4588		1.7707	2.5279	3.0412	2.5038	2.5303	3.0864	4.8280	4.3651	4.6673
H8	2.0749	1.1042	2.6642	2.1570	4.0624	2.9251	1.7707		3.0412	2.4183	2.4966	3.0828	2.5143	4.7471	4.6483	4.2483
H9	2.1462	2.7176	1.1135	4.1340	2.1685	2.4588	2.5279	3.0412		1.7707	4.8280	4.3651	4.6673	2.5038	2.5303	3.0864
H10	2.0749	2.6642	1.1042	4.0624	2.1570	2.9251	3.0412	2.4183	1.7707		4.7471	4.6483	4.2483	2.4966	3.0828	2.5143
H11	3.4091	2.1750	4.5954	1.1001	5.8519	3.6559	2.5038	2.4966	4.8280	4.7471		1.7771	1.7891	6.7410	6.0742	5.9907
H12	2.7559	2.1755	4.1109	1.1028	5.0737	2.5061	2.5303	3.0828	4.3651	4.6483	1.7771		1.7806	6.0742	5.0048	5.2382
H13	2.6876	2.1655	4.0592	1.1000	4.9973	2.9566	3.0864	2.5143	4.6673	4.2483	1.7891	1.7806		5.9907	5.2382	4.8491
H14	3.4091	4.5954	2.1750	5.8519	1.1001	3.6559	4.8280	4.7471	2.5038	2.4966	6.7410	6.0742	5.9907		1.7771	1.7891
H15	2.7559	4.1109	2.1755	5.0737	1.1028	2.5061	4.3651	4.6483	2.5303	3.0828	6.0742	5.0048	5.2382	1.7771		1.7806
H16	2.6876	4.0592	2.1655	4.9973	1.1000	2.9566	4.6673	4.2483	3.0864	2.5143	5.9907	5.2382	4.8491	1.7891	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.003	N1	C2	H7	112.790
N1	C2	H8	107.656	N1	C3	C5	111.003
N1	C3	H9	112.790	N1	C3	H10	107.656
C2	N1	C3	113.502	C2	N1	H6	108.772
C2	C4	H11	111.114	C2	C4	H12	110.992
C2	C4	H13	110.367	C3	N1	H6	108.772
C3	C5	H14	111.114	C3	C5	H15	110.992
C3	C5	H16	110.367	C4	C2	H7	109.796
C4	C2	H8	109.447	C5	C3	H8	151.006
C5	C3	H10	109.447	H7	C2	H8	105.963
H9	C3	H10	105.963	H11	C4	H12	107.559
H11	C4	H13	108.823	H12	C4	H13	107.873
H14	C5	H15	107.559	H14	C5	H16	108.823
H15	C5	H16	107.873

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.259
2	C	0.001
3	C	0.001
4	C	-0.076
5	C	-0.076
6	H	0.085
7	H	0.007
8	H	0.034
9	H	0.007
10	H	0.034
11	H	0.038
12	H	0.034
13	H	0.048
14	H	0.038
15	H	0.034
16	H	0.048

	x	y	z	Total
	-0.735	0.325	0.000	0.803
CHELPG
AIM
ESP

	x	y	z
x	7.138	0.077	0.000
y	0.077	7.610	0.000
z	0.000	0.000	9.585

<r²>	186.916
(<r²>)^1/2	13.672

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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