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	hartrees
Energy at 0K	-213.729551
Energy at 298.15K	-213.742307
HF Energy	-213.729551
Nuclear repulsion energy	188.497208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3346	1.24
2	A'	3165	3002	45.51
3	A'	3140	2979	67.05
4	A'	3079	2921	65.07
5	A'	3067	2909	12.65
6	A'	2958	2806	175.81
7	A'	1561	1481	0.77
8	A'	1532	1453	3.10
9	A'	1529	1450	14.12
10	A'	1469	1394	3.06
11	A'	1427	1354	0.72
12	A'	1351	1282	4.03
13	A'	1257	1192	1.64
14	A'	1191	1129	17.58
15	A'	1086	1030	5.91
16	A'	925	878	8.96
17	A'	846	802	2.02
18	A'	790	749	81.74
19	A'	436	413	0.34
20	A'	258	244	1.25
21	A'	196	186	1.01
22	A'	127	120	1.34
23	A"	3165	3002	10.00
24	A"	3140	2978	18.42
25	A"	3077	2919	1.86
26	A"	3066	2908	29.09
27	A"	2954	2802	11.35
28	A"	1551	1471	19.96
29	A"	1544	1465	3.88
30	A"	1529	1450	5.87
31	A"	1516	1438	17.05
32	A"	1447	1373	17.71
33	A"	1388	1317	25.51
34	A"	1310	1242	4.60
35	A"	1205	1143	45.02
36	A"	1136	1077	8.95
37	A"	1087	1031	3.10
38	A"	963	914	0.08
39	A"	824	781	0.52
40	A"	438	416	0.53
41	A"	264	250	0.79
42	A"	108	102	1.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.518	1.216
C3	0.017	0.518	-1.216
C4	0.017	-0.372	2.452
C5	0.017	-0.372	-2.452
H6	-0.803	-0.884	0.000
H7	-0.834	1.225	1.262
H8	0.927	1.132	1.208
H9	-0.834	1.225	-1.262
H10	0.927	1.132	-1.208
H11	0.063	0.227	3.366
H12	-0.895	-0.980	2.498
H13	0.875	-1.051	2.431
H14	0.063	0.227	-3.366
H15	-0.895	-0.980	-2.498
H16	0.875	-1.051	-2.431

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4548	1.4548	2.4533	2.4533	1.0179	2.1414	2.0700	2.1414	2.0700	3.4047	2.7495	2.6903	3.4047	2.7495	2.6903
C2	1.4548		2.4315	1.5231	3.7739	2.0286	1.1073	1.0978	2.7137	2.6612	2.1704	2.1724	2.1617	4.5913	4.1070	4.0614
C3	1.4548	2.4315		3.7739	1.5231	2.0286	2.7137	2.6612	1.1073	1.0978	4.5913	4.1070	4.0614	2.1704	2.1724	2.1617
C4	2.4533	1.5231	3.7739		4.9033	2.6354	2.1657	2.1532	4.1314	4.0604	1.0946	1.0969	1.0939	5.8488	5.0695	5.0036
C5	2.4533	3.7739	1.5231	4.9033		2.6354	4.1314	4.0604	2.1657	2.1532	5.8488	5.0695	5.0036	1.0946	1.0969	1.0939
H6	1.0179	2.0286	2.0286	2.6354	2.6354		2.4578	2.9183	2.4578	2.9183	3.6491	2.5015	2.9587	3.6491	2.5015	2.9587
H7	2.1414	1.1073	2.7137	2.1657	4.1314	2.4578		1.7639	2.5244	3.0352	2.4951	2.5286	3.0764	4.8188	4.3595	4.6624
H8	2.0700	1.0978	2.6612	2.1532	4.0604	2.9183	1.7639		3.0352	2.4169	2.4941	3.0728	2.5022	4.7425	4.6386	4.2440
H9	2.1414	2.7137	1.1073	4.1314	2.1657	2.4578	2.5244	3.0352		1.7639	4.8188	4.3595	4.6624	2.4951	2.5286	3.0764
H10	2.0700	2.6612	1.0978	4.0604	2.1532	2.9183	3.0352	2.4169	1.7639		4.7425	4.6386	4.2440	2.4941	3.0728	2.5022
H11	3.4047	2.1704	4.5913	1.0946	5.8488	3.6491	2.4951	2.4941	4.8188	4.7425		1.7690	1.7799	6.7323	6.0633	5.9916
H12	2.7495	2.1724	4.1070	1.0969	5.0695	2.5015	2.5286	3.0728	4.3595	4.6386	1.7690		1.7724	6.0633	4.9959	5.2375
H13	2.6903	2.1617	4.0614	1.0939	5.0036	2.9587	3.0764	2.5022	4.6624	4.2440	1.7799	1.7724		5.9916	5.2375	4.8619
H14	3.4047	4.5913	2.1704	5.8488	1.0946	3.6491	4.8188	4.7425	2.4951	2.4941	6.7323	6.0633	5.9916		1.7690	1.7799
H15	2.7495	4.1070	2.1724	5.0695	1.0969	2.5015	4.3595	4.6386	2.5286	3.0728	6.0633	4.9959	5.2375	1.7690		1.7724
H16	2.6903	4.0614	2.1617	5.0036	1.0939	2.9587	4.6624	4.2440	3.0764	2.5022	5.9916	5.2375	4.8619	1.7799	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.928	N1	C2	H7	112.695
N1	C2	H8	107.556	N1	C3	C5	110.928
N1	C3	H9	112.695	N1	C3	H10	107.556
C2	N1	C3	113.380	C2	N1	H6	108.970
C2	C4	H11	110.959	C2	C4	H12	110.985
C2	C4	H13	110.307	C3	N1	H6	108.970
C3	C5	H14	110.959	C3	C5	H15	110.985
C3	C5	H16	110.307	C4	C2	H7	109.831
C4	C2	H8	109.412	C5	C3	H8	150.934
C5	C3	H10	109.412	H7	C2	H8	106.246
H9	C3	H10	106.246	H11	C4	H12	107.647
H11	C4	H13	108.834	H12	C4	H13	108.008
H14	C5	H15	107.647	H14	C5	H16	108.834
H15	C5	H16	108.008

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

using model chemistry: wB97X-D/6-31G*

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	-0.569
2	C	-0.144
3	C	-0.144
4	C	-0.504
5	C	-0.504
6	H	0.302
7	H	0.126
8	H	0.158
9	H	0.126
10	H	0.158
11	H	0.164
12	H	0.155
13	H	0.179
14	H	0.164
15	H	0.155
16	H	0.179

	x	y	z	Total
	-0.838	0.394	0.000	0.926
CHELPG
AIM
ESP

	x	y	z
x	6.821	0.128	0.000
y	0.128	7.137	0.000
z	0.000	0.000	8.923

<r²>	186.648
(<r²>)^1/2	13.662

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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