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	hartrees
Energy at 0K	-213.747785
Energy at 298.15K	-213.760312
HF Energy	-213.747785
Nuclear repulsion energy	186.887892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3363	1.91
2	A'	3026	3017	51.54
3	A'	3008	2999	73.08
4	A'	2956	2947	55.30
5	A'	2949	2940	18.58
6	A'	2824	2815	198.10
7	A'	1493	1488	0.91
8	A'	1467	1463	1.95
9	A'	1458	1453	12.31
10	A'	1384	1379	4.34
11	A'	1369	1365	0.14
12	A'	1282	1278	3.56
13	A'	1196	1193	1.43
14	A'	1125	1122	8.57
15	A'	1005	1002	5.41
16	A'	879	877	5.83
17	A'	808	806	0.78
18	A'	728	726	72.04
19	A'	409	408	0.12
20	A'	246	245	0.57
21	A'	180	180	0.76
22	A'	105	104	0.96
23	A"	3026	3016	12.04
24	A"	3007	2998	19.87
25	A"	2956	2947	30.78
26	A"	2946	2937	4.26
27	A"	2818	2810	20.60
28	A"	1482	1477	2.36
29	A"	1469	1465	4.26
30	A"	1463	1459	10.31
31	A"	1441	1436	12.00
32	A"	1375	1371	6.92
33	A"	1320	1316	32.40
34	A"	1252	1248	5.36
35	A"	1097	1094	29.01
36	A"	1079	1075	45.12
37	A"	1031	1028	0.24
38	A"	906	903	1.03
39	A"	795	792	0.36
40	A"	416	414	0.34
41	A"	247	246	0.75
42	A"	115	115	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.522	1.236
C3	0.017	0.522	-1.236
C4	0.017	-0.377	2.478
C5	0.017	-0.377	-2.478
H6	-0.799	-0.895	0.000
H7	-0.837	1.229	1.287
H8	0.927	1.140	1.228
H9	-0.837	1.229	-1.287
H10	0.927	1.140	-1.228
H11	0.065	0.223	3.395
H12	-0.897	-0.984	2.527
H13	0.875	-1.059	2.459
H14	0.065	0.223	-3.395
H15	-0.897	-0.984	-2.527
H16	0.875	-1.059	-2.459

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4721	1.4721	2.4798	2.4798	1.0228	2.1585	2.0849	2.1585	2.0849	3.4317	2.7787	2.7193	3.4317	2.7787	2.7193
C2	1.4721		2.4713	1.5336	3.8208	2.0495	1.1104	1.0999	2.7561	2.6981	2.1801	2.1849	2.1760	4.6402	4.1550	4.1097
C3	1.4721	2.4713		3.8208	1.5336	2.0495	2.7561	2.6981	1.1104	1.0999	4.6402	4.1550	4.1097	2.1801	2.1849	2.1760
C4	2.4798	1.5336	3.8208		4.9556	2.6595	2.1746	2.1662	4.1819	4.1066	1.0970	1.0989	1.0963	5.9032	5.1237	5.0572
C5	2.4798	3.8208	1.5336	4.9556		2.6595	4.1819	4.1066	2.1746	2.1662	5.9032	5.1237	5.0572	1.0970	1.0989	1.0963
H6	1.0228	2.0495	2.0495	2.6595	2.6595		2.4841	2.9373	2.4841	2.9373	3.6770	2.5305	2.9793	3.6770	2.5305	2.9793
H7	2.1585	1.1104	2.7561	2.1746	4.1819	2.4841		1.7676	2.5747	3.0738	2.5036	2.5379	3.0895	4.8732	4.4106	4.7126
H8	2.0849	1.0999	2.6981	2.1662	4.1066	2.9373	1.7676		3.0738	2.4561	2.5055	3.0871	2.5214	4.7909	4.6843	4.2939
H9	2.1585	2.7561	1.1104	4.1819	2.1746	2.4841	2.5747	3.0738		1.7676	4.8732	4.4106	4.7126	2.5036	2.5379	3.0895
H10	2.0849	2.6981	1.0999	4.1066	2.1662	2.9373	3.0738	2.4561	1.7676		4.7909	4.6843	4.2939	2.5055	3.0871	2.5214
H11	3.4317	2.1801	4.6402	1.0970	5.9032	3.6770	2.5036	2.5055	4.8732	4.7909		1.7715	1.7821	6.7892	6.1197	6.0471
H12	2.7787	2.1849	4.1550	1.0989	5.1237	2.5305	2.5379	3.0871	4.4106	4.6843	1.7715		1.7755	6.1197	5.0539	5.2923
H13	2.7193	2.1760	4.1097	1.0963	5.0572	2.9793	3.0895	2.5214	4.7126	4.2939	1.7821	1.7755		6.0471	5.2923	4.9183
H14	3.4317	4.6402	2.1801	5.9032	1.0970	3.6770	4.8732	4.7909	2.5036	2.5055	6.7892	6.1197	6.0471		1.7715	1.7821
H15	2.7787	4.1550	2.1849	5.1237	1.0989	2.5305	4.4106	4.6843	2.5379	3.0871	6.1197	5.0539	5.2923	1.7715		1.7755
H16	2.7193	4.1097	2.1760	5.0572	1.0963	2.9793	4.7126	4.2939	3.0895	2.5214	6.0471	5.2923	4.9183	1.7821	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.168	N1	C2	H7	112.656
N1	C2	H8	107.433	N1	C3	C5	111.168
N1	C3	H9	112.656	N1	C3	H10	107.433
C2	N1	C3	114.157	C2	N1	H6	109.137
C2	C4	H11	110.847	C2	C4	H12	111.118
C2	C4	H13	110.562	C3	N1	H6	109.137
C3	C5	H14	110.847	C3	C5	H15	111.118
C3	C5	H16	110.562	C4	C2	H7	109.621
C4	C2	H8	109.585	C5	C3	H8	150.920
C5	C3	H10	109.585	H7	C2	H8	106.203
H9	C3	H10	106.203	H11	C4	H12	107.557
H11	C4	H13	108.686	H12	C4	H13	107.956
H14	C5	H15	107.557	H14	C5	H16	108.686
H15	C5	H16	107.956

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

using model chemistry: BLYP/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	-0.194
2	C	-0.031
3	C	-0.031
4	C	-0.276
5	C	-0.276
6	H	0.085
7	H	0.037
8	H	0.073
9	H	0.037
10	H	0.073
11	H	0.083
12	H	0.078
13	H	0.090
14	H	0.083
15	H	0.078
16	H	0.090

	x	y	z	Total
	-0.696	0.345	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	8.087	-0.065	0.000
y	-0.065	8.772	0.000
z	0.000	0.000	11.405

<r²>	191.068
(<r²>)^1/2	13.823

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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