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	hartrees
Energy at 0K	-213.884698
Energy at 298.15K	-213.897353
HF Energy	-213.884698
Nuclear repulsion energy	188.339666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3379	0.18
2	A'	3099	2999	46.33
3	A'	3081	2981	66.07
4	A'	3028	2930	64.09
5	A'	3023	2925	1.65
6	A'	2909	2815	184.20
7	A'	1527	1477	1.94
8	A'	1500	1451	2.62
9	A'	1491	1443	13.27
10	A'	1425	1379	3.00
11	A'	1403	1358	0.51
12	A'	1318	1275	3.92
13	A'	1227	1187	1.78
14	A'	1163	1125	12.20
15	A'	1050	1016	7.00
16	A'	898	869	3.54
17	A'	827	800	0.85
18	A'	743	719	74.54
19	A'	422	408	0.17
20	A'	249	241	1.12
21	A'	185	179	0.94
22	A'	109	106	1.21
23	A"	3099	2999	10.15
24	A"	3081	2981	19.54
25	A"	3027	2928	16.93
26	A"	3021	2923	15.35
27	A"	2905	2811	17.02
28	A"	1516	1467	2.53
29	A"	1508	1459	12.36
30	A"	1496	1447	7.75
31	A"	1479	1431	14.63
32	A"	1411	1365	9.17
33	A"	1360	1316	24.97
34	A"	1287	1245	4.05
35	A"	1150	1113	54.01
36	A"	1115	1079	14.61
37	A"	1064	1029	0.26
38	A"	939	908	0.62
39	A"	811	784	0.41
40	A"	427	413	0.31
41	A"	249	241	0.58
42	A"	116	112	0.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.275	0.000
C2	0.017	0.517	1.224
C3	0.017	0.517	-1.224
C4	0.017	-0.373	2.459
C5	0.017	-0.373	-2.459
H6	-0.775	-0.908	0.000
H7	-0.836	1.215	1.271
H8	0.919	1.135	1.218
H9	-0.836	1.215	-1.271
H10	0.919	1.135	-1.218
H11	0.036	0.228	3.369
H12	-0.879	-0.997	2.494
H13	0.885	-1.032	2.459
H14	0.036	0.228	-3.369
H15	-0.879	-0.997	-2.494
H16	0.885	-1.032	-2.459

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4580	1.4580	2.4613	2.4613	1.0139	2.1355	2.0695	2.1355	2.0695	3.4067	2.7471	2.7157	3.4067	2.7471	2.7157
C2	1.4580		2.4490	1.5220	3.7897	2.0386	1.1029	1.0933	2.7276	2.6757	2.1644	2.1695	2.1626	4.6030	4.1138	4.0893
C3	1.4580	2.4490		3.7897	1.5220	2.0386	2.7276	2.6757	1.1029	1.0933	4.6030	4.1138	4.0893	2.1644	2.1695	2.1626
C4	2.4613	1.5220	3.7897		4.9186	2.6385	2.1590	2.1514	4.1426	4.0752	1.0906	1.0925	1.0900	5.8596	5.0726	5.0379
C5	2.4613	3.7897	1.5220	4.9186		2.6385	4.1426	4.0752	2.1590	2.1514	5.8596	5.0726	5.0379	1.0906	1.0925	1.0900
H6	1.0139	2.0386	2.0386	2.6385	2.6385		2.4746	2.9196	2.4746	2.9196	3.6468	2.4981	2.9699	3.6468	2.4981	2.9699
H7	2.1355	1.1029	2.7276	2.1590	4.1426	2.4746		1.7570	2.5413	3.0456	2.4777	2.5281	3.0695	4.8233	4.3668	4.6820
H8	2.0695	1.0933	2.6757	2.1514	4.0752	2.9196	1.7570		3.0456	2.4353	2.4966	3.0671	2.4974	4.7586	4.6428	4.2680
H9	2.1355	2.7276	1.1029	4.1426	2.1590	2.4746	2.5413	3.0456		1.7570	4.8233	4.3668	4.6820	2.4777	2.5281	3.0695
H10	2.0695	2.6757	1.0933	4.0752	2.1514	2.9196	3.0456	2.4353	1.7570		4.7586	4.6428	4.2680	2.4966	3.0671	2.4974
H11	3.4067	2.1644	4.6030	1.0906	5.8596	3.6468	2.4777	2.4966	4.8233	4.7586		1.7613	1.7710	6.7388	6.0597	6.0234
H12	2.7471	2.1695	4.1138	1.0925	5.0726	2.4981	2.5281	3.0671	4.3668	4.6428	1.7613		1.7652	6.0597	4.9887	5.2586
H13	2.7157	2.1626	4.0893	1.0900	5.0379	2.9699	3.0695	2.4974	4.6820	4.2680	1.7710	1.7652		6.0234	5.2586	4.9186
H14	3.4067	4.6030	2.1644	5.8596	1.0906	3.6468	4.8233	4.7586	2.4777	2.4966	6.7388	6.0597	6.0234		1.7613	1.7710
H15	2.7471	4.1138	2.1695	5.0726	1.0925	2.4981	4.3668	4.6428	2.5281	3.0671	6.0597	4.9887	5.2586	1.7613		1.7652
H16	2.7157	4.0893	2.1626	5.0379	1.0900	2.9699	4.6820	4.2680	3.0695	2.4974	6.0234	5.2586	4.9186	1.7710	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.350	N1	C2	H7	112.258
N1	C2	H8	107.556	N1	C3	C5	111.350
N1	C3	H9	112.258	N1	C3	H10	107.556
C2	N1	C3	114.247	C2	N1	H6	109.811
C2	C4	H11	110.802	C2	C4	H12	111.089
C2	C4	H13	110.691	C3	N1	H6	109.811
C3	C5	H14	110.802	C3	C5	H15	111.089
C3	C5	H16	110.691	C4	C2	H7	109.639
C4	C2	H8	109.606	C5	C3	H8	151.111
C5	C3	H10	109.606	H7	C2	H8	106.259
H9	C3	H10	106.259	H11	C4	H12	107.567
H11	C4	H13	108.615	H12	C4	H13	107.959
H14	C5	H15	107.567	H14	C5	H16	108.615
H15	C5	H16	107.959

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

using model chemistry: B3LYP/aug-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	-0.164
2	C	-0.126
3	C	-0.126
4	C	-0.744
5	C	-0.744
6	H	-0.022
7	H	0.174
8	H	0.207
9	H	0.174
10	H	0.207
11	H	0.223
12	H	0.169
13	H	0.189
14	H	0.223
15	H	0.169
16	H	0.189

	x	y	z	Total
	-0.759	0.414	0.000	0.865
CHELPG
AIM
ESP

	x	y	z
x	8.298	-0.172	0.000
y	-0.172	9.111	0.000
z	0.000	0.000	11.301

<r²>	188.306
(<r²>)^1/2	13.722

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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