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	hartrees
Energy at 0K	-213.888612
Energy at 298.15K	-213.901257
HF Energy	-213.888612
Nuclear repulsion energy	188.413708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3364	0.29
2	A'	3104	2988	46.50
3	A'	3086	2971	67.30
4	A'	3030	2917	68.41
5	A'	3025	2912	2.99
6	A'	2911	2802	178.89
7	A'	1531	1473	1.64
8	A'	1501	1445	2.51
9	A'	1492	1436	13.47
10	A'	1428	1374	3.38
11	A'	1405	1353	0.66
12	A'	1318	1268	3.88
13	A'	1229	1183	1.67
14	A'	1167	1123	12.68
15	A'	1052	1013	6.94
16	A'	901	868	4.38
17	A'	829	798	0.70
18	A'	751	723	77.17
19	A'	423	407	0.25
20	A'	250	241	0.85
21	A'	185	178	0.83
22	A'	109	105	1.15
23	A"	3104	2988	10.95
24	A"	3086	2970	19.29
25	A"	3029	2916	19.72
26	A"	3023	2910	11.08
27	A"	2907	2798	14.92
28	A"	1519	1462	3.04
29	A"	1509	1452	12.55
30	A"	1497	1441	8.57
31	A"	1481	1425	13.28
32	A"	1413	1360	9.84
33	A"	1362	1311	25.94
34	A"	1287	1239	3.71
35	A"	1155	1112	53.90
36	A"	1118	1076	12.91
37	A"	1065	1025	0.36
38	A"	941	906	0.62
39	A"	813	782	0.34
40	A"	428	412	0.32
41	A"	251	241	0.69
42	A"	115	111	0.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.036	-0.275	0.000
C2	0.013	0.518	1.222
C3	0.013	0.518	-1.222
C4	0.013	-0.373	2.457
C5	0.013	-0.373	-2.457
H6	-0.749	-0.918	0.000
H7	-0.850	1.203	1.262
H8	0.906	1.149	1.224
H9	-0.850	1.203	-1.262
H10	0.906	1.149	-1.224
H11	0.023	0.228	3.367
H12	-0.878	-1.003	2.486
H13	0.887	-1.025	2.460
H14	0.023	0.228	-3.367
H15	-0.878	-1.003	-2.486
H16	0.887	-1.025	-2.460

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4572	1.4572	2.4586	2.4586	1.0142	2.1362	2.0700	2.1362	2.0700	3.4047	2.7472	2.7084	3.4047	2.7472	2.7084
C2	1.4572		2.4449	1.5218	3.7852	2.0336	1.1033	1.0936	2.7180	2.6800	2.1645	2.1692	2.1617	4.5989	4.1064	4.0865
C3	1.4572	2.4449		3.7852	1.5218	2.0336	2.7180	2.6800	1.1033	1.0936	4.5989	4.1064	4.0865	2.1645	2.1692	2.1617
C4	2.4586	1.5218	3.7852		4.9132	2.6292	2.1578	2.1520	4.1299	4.0819	1.0908	1.0927	1.0901	5.8548	5.0620	5.0356
C5	2.4586	3.7852	1.5218	4.9132		2.6292	4.1299	4.0819	2.1578	2.1520	5.8548	5.0620	5.0356	1.0908	1.0927	1.0901
H6	1.0142	2.0336	2.0336	2.6292	2.6292		2.4700	2.9171	2.4700	2.9171	3.6395	2.4911	2.9558	3.6395	2.4911	2.9558
H7	2.1362	1.1033	2.7180	2.1578	4.1299	2.4700		1.7576	2.5239	3.0445	2.4793	2.5236	3.0685	4.8109	4.3495	4.6724
H8	2.0700	1.0936	2.6800	2.1520	4.0819	2.9171	1.7576		3.0445	2.4486	2.4944	3.0676	2.5004	4.7658	4.6460	4.2775
H9	2.1362	2.7180	1.1033	4.1299	2.1578	2.4700	2.5239	3.0445		1.7576	4.8109	4.3495	4.6724	2.4793	2.5236	3.0685
H10	2.0700	2.6800	1.0936	4.0819	2.1520	2.9171	3.0445	2.4486	1.7576		4.7658	4.6460	4.2775	2.4944	3.0676	2.5004
H11	3.4047	2.1645	4.5989	1.0908	5.8548	3.6395	2.4793	2.4944	4.8109	4.7658		1.7618	1.7717	6.7347	6.0491	6.0223
H12	2.7472	2.1692	4.1064	1.0927	5.0620	2.4911	2.5236	3.0676	4.3495	4.6460	1.7618		1.7656	6.0491	4.9724	5.2514
H13	2.7084	2.1617	4.0865	1.0901	5.0356	2.9558	3.0685	2.5004	4.6724	4.2775	1.7717	1.7656		6.0223	5.2514	4.9192
H14	3.4047	4.5989	2.1645	5.8548	1.0908	3.6395	4.8109	4.7658	2.4793	2.4944	6.7347	6.0491	6.0223		1.7618	1.7717
H15	2.7472	4.1064	2.1692	5.0620	1.0927	2.4911	4.3495	4.6460	2.5236	3.0676	6.0491	4.9724	5.2514	1.7618		1.7656
H16	2.7084	4.0865	2.1617	5.0356	1.0901	2.9558	4.6724	4.2775	3.0685	2.5004	6.0223	5.2514	4.9192	1.7717	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.224	N1	C2	H7	112.353
N1	C2	H8	107.632	N1	C3	C5	111.224
N1	C3	H9	112.353	N1	C3	H10	107.632
C2	N1	C3	114.044	C2	N1	H6	109.429
C2	C4	H11	110.809	C2	C4	H12	111.075
C2	C4	H13	110.628	C3	N1	H6	109.429
C3	C5	H14	110.809	C3	C5	H15	111.075
C3	C5	H16	110.628	C4	C2	H7	109.546
C4	C2	H8	109.656	C5	C3	H8	151.430
C5	C3	H10	109.656	H7	C2	H8	106.268
H9	C3	H10	106.268	H11	C4	H12	107.582
H11	C4	H13	108.656	H12	C4	H13	107.975
H14	C5	H15	107.582	H14	C5	H16	108.656
H15	C5	H16	107.975

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.251
2	C	-0.005
3	C	-0.005
4	C	-0.251
5	C	-0.251
6	H	0.095
7	H	0.041
8	H	0.067
9	H	0.041
10	H	0.067
11	H	0.075
12	H	0.065
13	H	0.087
14	H	0.075
15	H	0.065
16	H	0.087

	x	y	z	Total
	-0.763	0.324	0.000	0.829
CHELPG
AIM
ESP

	x	y	z
x	7.971	-0.058	0.000
y	-0.058	8.564	0.000
z	0.000	0.000	10.876

<r²>	188.044
(<r²>)^1/2	13.713

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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