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	hartrees
Energy at 0K	-213.829292
Energy at 298.15K	-213.841893
HF Energy	-213.829292
Nuclear repulsion energy	188.053383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3346	2.00
2	A'	3120	3011	49.53
3	A'	3100	2991	74.25
4	A'	3036	2930	70.39
5	A'	3031	2925	4.41
6	A'	2912	2810	175.05
7	A'	1537	1483	0.23
8	A'	1512	1459	1.42
9	A'	1503	1451	8.91
10	A'	1427	1377	3.03
11	A'	1399	1350	0.06
12	A'	1319	1273	4.15
13	A'	1235	1192	1.32
14	A'	1162	1122	11.87
15	A'	1052	1015	5.26
16	A'	901	870	8.86
17	A'	815	787	0.82
18	A'	763	736	67.03
19	A'	415	401	0.22
20	A'	250	241	0.85
21	A'	177	171	0.79
22	A'	106	103	0.90
23	A"	3120	3011	13.94
24	A"	3099	2991	17.60
25	A"	3034	2928	12.82
26	A"	3029	2923	22.99
27	A"	2906	2805	13.86
28	A"	1525	1472	3.68
29	A"	1512	1459	3.58
30	A"	1507	1455	7.45
31	A"	1478	1426	18.97
32	A"	1412	1363	5.31
33	A"	1351	1304	41.02
34	A"	1283	1238	3.40
35	A"	1153	1113	47.84
36	A"	1108	1069	14.03
37	A"	1060	1023	1.48
38	A"	939	906	0.50
39	A"	799	771	0.44
40	A"	410	396	0.41
41	A"	251	242	0.67
42	A"	119	115	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.520	1.220
C3	0.017	0.520	-1.220
C4	0.017	-0.374	2.458
C5	0.017	-0.374	-2.458
H6	-0.809	-0.879	0.000
H7	-0.833	1.228	1.269
H8	0.928	1.134	1.209
H9	-0.833	1.228	-1.269
H10	0.928	1.134	-1.209
H11	0.062	0.226	3.373
H12	-0.894	-0.982	2.503
H13	0.875	-1.052	2.438
H14	0.062	0.226	-3.373
H15	-0.894	-0.982	-2.503
H16	0.875	-1.052	-2.438

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4614	1.4614	2.4597	2.4597	1.0187	2.1492	2.0734	2.1492	2.0734	3.4111	2.7538	2.6969	3.4111	2.7538	2.6969
C2	1.4614		2.4409	1.5270	3.7857	2.0325	1.1075	1.0979	2.7244	2.6658	2.1727	2.1756	2.1663	4.6027	4.1173	4.0739
C3	1.4614	2.4409		3.7857	1.5270	2.0325	2.7244	2.6658	1.1075	1.0979	4.6027	4.1173	4.0739	2.1727	2.1756	2.1663
C4	2.4597	1.5270	3.7857		4.9161	2.6419	2.1689	2.1596	4.1452	4.0679	1.0945	1.0967	1.0939	5.8616	5.0804	5.0171
C5	2.4597	3.7857	1.5270	4.9161		2.6419	4.1452	4.0679	2.1689	2.1596	5.8616	5.0804	5.0171	1.0945	1.0967	1.0939
H6	1.0187	2.0325	2.0325	2.6419	2.6419		2.4603	2.9206	2.4603	2.9206	3.6542	2.5064	2.9686	3.6542	2.5064	2.9686
H7	2.1492	1.1075	2.7244	2.1689	4.1452	2.4603		1.7641	2.5382	3.0411	2.4962	2.5325	3.0800	4.8324	4.3725	4.6760
H8	2.0734	1.0979	2.6658	2.1596	4.0679	2.9206	1.7641		3.0411	2.4175	2.5015	3.0778	2.5089	4.7501	4.6447	4.2525
H9	2.1492	2.7244	1.1075	4.1452	2.1689	2.4603	2.5382	3.0411		1.7641	4.8324	4.3725	4.6760	2.4962	2.5325	3.0800
H10	2.0734	2.6658	1.0979	4.0679	2.1596	2.9206	3.0411	2.4175	1.7641		4.7501	4.6447	4.2525	2.5015	3.0778	2.5089
H11	3.4111	2.1727	4.6027	1.0945	5.8616	3.6542	2.4962	2.5015	4.8324	4.7501		1.7689	1.7797	6.7452	6.0740	6.0052
H12	2.7538	2.1756	4.1173	1.0967	5.0804	2.5064	2.5325	3.0778	4.3725	4.6447	1.7689		1.7719	6.0740	5.0056	5.2489
H13	2.6969	2.1663	4.0739	1.0939	5.0171	2.9686	3.0800	2.5089	4.6760	4.2525	1.7797	1.7719		6.0052	5.2489	4.8767
H14	3.4111	4.6027	2.1727	5.8616	1.0945	3.6542	4.8324	4.7501	2.4962	2.5015	6.7452	6.0740	6.0052		1.7689	1.7797
H15	2.7538	4.1173	2.1756	5.0804	1.0967	2.5064	4.3725	4.6447	2.5325	3.0778	6.0740	5.0056	5.2489	1.7689		1.7719
H16	2.6969	4.0739	2.1663	5.0171	1.0939	2.9686	4.6760	4.2525	3.0800	2.5089	6.0052	5.2489	4.8767	1.7797	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.774	N1	C2	H7	112.850
N1	C2	H8	107.367	N1	C3	C5	110.774
N1	C3	H9	112.850	N1	C3	H10	107.367
C2	N1	C3	113.263	C2	N1	H6	108.763
C2	C4	H11	110.878	C2	C4	H12	110.981
C2	C4	H13	110.401	C3	N1	H6	108.763
C3	C5	H14	110.878	C3	C5	H15	110.981
C3	C5	H16	110.401	C4	C2	H7	109.809
C4	C2	H8	109.637	C5	C3	H8	150.856
C5	C3	H10	109.637	H7	C2	H8	106.241
H9	C3	H10	106.241	H11	C4	H12	107.669
H11	C4	H13	108.832	H12	C4	H13	107.978
H14	C5	H15	107.669	H14	C5	H16	108.832
H15	C5	H16	107.978

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.333
2	C	-0.134
3	C	-0.134
4	C	-0.441
5	C	-0.441
6	H	0.227
7	H	0.095
8	H	0.124
9	H	0.095
10	H	0.124
11	H	0.133
12	H	0.129
13	H	0.147
14	H	0.133
15	H	0.129
16	H	0.147

	x	y	z	Total
	-0.722	0.338	0.000	0.797
CHELPG
AIM
ESP

	x	y	z
x	7.044	0.100	0.000
y	0.100	7.480	0.000
z	0.000	0.000	9.737

<r²>	187.523
(<r²>)^1/2	13.694

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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