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	hartrees
Energy at 0K	-213.468812
Energy at 298.15K	-213.481496
HF Energy	-213.468812
Nuclear repulsion energy	188.047244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3396	0.81
2	A'	3172	3032	41.40
3	A'	3148	3009	67.46
4	A'	3076	2940	67.70
5	A'	3065	2930	12.98
6	A'	2936	2806	197.27
7	A'	1579	1510	1.36
8	A'	1549	1481	3.67
9	A'	1537	1469	19.49
10	A'	1460	1396	6.16
11	A'	1446	1382	1.13
12	A'	1335	1276	1.80
13	A'	1261	1205	3.44
14	A'	1194	1142	13.37
15	A'	1098	1050	5.42
16	A'	918	878	2.34
17	A'	854	816	3.49
18	A'	659	630	125.40
19	A'	433	414	1.63
20	A'	258	246	1.30
21	A'	185	177	2.02
22	A'	103	99	1.76
23	A"	3172	3032	12.62
24	A"	3148	3009	16.28
25	A"	3075	2939	1.36
26	A"	3064	2929	27.69
27	A"	2929	2800	18.47
28	A"	1566	1497	2.66
29	A"	1550	1482	0.73
30	A"	1543	1475	17.84
31	A"	1521	1454	18.20
32	A"	1455	1391	20.79
33	A"	1392	1330	26.50
34	A"	1313	1255	5.25
35	A"	1220	1166	57.20
36	A"	1156	1105	11.09
37	A"	1099	1050	5.27
38	A"	980	937	0.11
39	A"	842	805	0.36
40	A"	434	415	0.62
41	A"	258	247	0.74
42	A"	114	109	1.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	-0.244	0.000
C2	0.015	0.529	1.235
C3	0.015	0.529	-1.235
C4	0.015	-0.389	2.450
C5	0.015	-0.389	-2.450
H6	-0.693	-0.973	0.000
H7	-0.842	1.231	1.299
H8	0.921	1.150	1.241
H9	-0.842	1.231	-1.299
H10	0.921	1.150	-1.241
H11	0.063	0.187	3.379
H12	-0.898	-0.998	2.483
H13	0.873	-1.067	2.410
H14	0.063	0.187	-3.379
H15	-0.898	-0.998	-2.483
H16	0.873	-1.067	-2.410

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4568	1.4568	2.4539	2.4539	1.0165	2.1441	2.0742	2.1441	2.0742	3.4069	2.7508	2.6870	3.4069	2.7508	2.6870
C2	1.4568		2.4698	1.5227	3.7972	2.0695	1.1097	1.0983	2.7652	2.7082	2.1720	2.1731	2.1593	4.6271	4.1217	4.0700
C3	1.4568	2.4698		3.7972	1.5227	2.0695	2.7652	2.7082	1.1097	1.0983	4.6271	4.1217	4.0700	2.1720	2.1731	2.1593
C4	2.4539	1.5227	3.7972		4.8991	2.6159	2.1646	2.1567	4.1725	4.0996	1.0947	1.0973	1.0942	5.8574	5.0532	4.9806
C5	2.4539	3.7972	1.5227	4.8991		2.6159	4.1725	4.0996	2.1646	2.1567	5.8574	5.0532	4.9806	1.0947	1.0973	1.0942
H6	1.0165	2.0695	2.0695	2.6159	2.6159		2.5630	2.9414	2.5630	2.9414	3.6520	2.4916	2.8756	3.6520	2.4916	2.8756
H7	2.1441	1.1097	2.7652	2.1646	4.1725	2.5630		1.7654	2.5972	3.0921	2.4980	2.5253	3.0752	4.8778	4.3904	4.6876
H8	2.0742	1.0983	2.7082	2.1567	4.0996	2.9414	1.7654		3.0921	2.4812	2.4973	3.0763	2.5063	4.7964	4.6675	4.2707
H9	2.1441	2.7652	1.1097	4.1725	2.1646	2.5630	2.5972	3.0921		1.7654	4.8778	4.3904	4.6876	2.4980	2.5253	3.0752
H10	2.0742	2.7082	1.0983	4.0996	2.1567	2.9414	3.0921	2.4812	1.7654		4.7964	4.6675	4.2707	2.4973	3.0763	2.5063
H11	3.4069	2.1720	4.6271	1.0947	5.8574	3.6520	2.4980	2.4973	4.8778	4.7964		1.7692	1.7796	6.7585	6.0576	5.9780
H12	2.7508	2.1731	4.1217	1.0973	5.0532	2.4916	2.5253	3.0763	4.3904	4.6675	1.7692		1.7737	6.0576	4.9663	5.2038
H13	2.6870	2.1593	4.0700	1.0942	4.9806	2.8756	3.0752	2.5063	4.6876	4.2707	1.7796	1.7737		5.9780	5.2038	4.8191
H14	3.4069	4.6271	2.1720	5.8574	1.0947	3.6520	4.8778	4.7964	2.4980	2.4973	6.7585	6.0576	5.9780		1.7692	1.7796
H15	2.7508	4.1217	2.1731	5.0532	1.0973	2.4916	4.3904	4.6675	2.5253	3.0763	6.0576	4.9663	5.2038	1.7692		1.7737
H16	2.6870	4.0700	2.1593	4.9806	1.0942	2.8756	4.6876	4.2707	3.0752	2.5063	5.9780	5.2038	4.8191	1.7796	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.869	N1	C2	H7	112.615
N1	C2	H8	107.715	N1	C3	C5	110.869
N1	C3	H9	112.615	N1	C3	H10	107.715
C2	N1	C3	115.918	C2	N1	H6	112.369
C2	C4	H11	111.110	C2	C4	H12	111.038
C2	C4	H13	110.130	C3	N1	H6	112.369
C3	C5	H14	111.110	C3	C5	H15	111.038
C3	C5	H16	110.130	C4	C2	H7	109.634
C4	C2	H8	109.683	C5	C3	H8	150.159
C5	C3	H10	109.683	H7	C2	H8	106.173
H9	C3	H10	106.173	H11	C4	H12	107.624
H11	C4	H13	108.776	H12	C4	H13	108.061
H14	C5	H15	107.624	H14	C5	H16	108.776
H15	C5	H16	108.061

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

using model chemistry: PBE1PBE/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	-0.608
2	C	-0.147
3	C	-0.147
4	C	-0.502
5	C	-0.502
6	H	0.294
7	H	0.133
8	H	0.169
9	H	0.133
10	H	0.169
11	H	0.164
12	H	0.157
13	H	0.183
14	H	0.164
15	H	0.157
16	H	0.183

	x	y	z	Total
	-0.880	0.265	0.000	0.919
CHELPG
AIM
ESP

	x	y	z
x	6.675	0.115	0.000
y	0.115	7.136	0.000
z	0.000	0.000	8.870

<r²>	187.693
(<r²>)^1/2	13.700

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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