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	hartrees
Energy at 0K	-213.683755
Energy at 298.15K	-213.696418
HF Energy	-213.683755
Nuclear repulsion energy	188.944478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3398	0.00
2	A'	3163	3026	41.31
3	A'	3142	3006	64.71
4	A'	3079	2945	57.72
5	A'	3066	2933	13.62
6	A'	2953	2825	198.11
7	A'	1530	1464	1.91
8	A'	1505	1440	3.48
9	A'	1494	1429	17.75
10	A'	1435	1373	3.37
11	A'	1394	1334	1.01
12	A'	1322	1265	5.00
13	A'	1231	1178	2.16
14	A'	1170	1119	16.39
15	A'	1081	1034	8.95
16	A'	903	864	5.04
17	A'	826	790	1.31
18	A'	762	729	86.85
19	A'	426	407	0.34
20	A'	254	243	1.43
21	A'	184	176	0.95
22	A'	112	107	1.43
23	A"	3163	3025	10.96
24	A"	3142	3006	15.82
25	A"	3078	2944	1.49
26	A"	3065	2932	34.52
27	A"	2951	2823	16.70
28	A"	1519	1453	8.03
29	A"	1509	1444	11.35
30	A"	1501	1436	11.25
31	A"	1482	1418	22.50
32	A"	1413	1352	16.93
33	A"	1357	1298	22.97
34	A"	1284	1228	3.89
35	A"	1192	1141	50.69
36	A"	1117	1068	7.46
37	A"	1072	1025	3.98
38	A"	955	914	0.07
39	A"	807	772	0.44
40	A"	424	405	0.43
41	A"	254	243	0.67
42	A"	117	112	1.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.515	1.215
C3	0.017	0.515	-1.215
C4	0.017	-0.371	2.447
C5	0.017	-0.371	-2.447
H6	-0.784	-0.901	0.000
H7	-0.835	1.217	1.260
H8	0.922	1.132	1.206
H9	-0.835	1.217	-1.260
H10	0.922	1.132	-1.206
H11	0.049	0.229	3.359
H12	-0.886	-0.987	2.489
H13	0.880	-1.039	2.437
H14	0.049	0.229	-3.359
H15	-0.886	-0.987	-2.489
H16	0.880	-1.039	-2.437

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4510	1.4510	2.4486	2.4486	1.0149	2.1325	2.0643	2.1325	2.0643	3.3969	2.7414	2.6947	3.3969	2.7414	2.6947
C2	1.4510		2.4303	1.5172	3.7676	2.0309	1.1048	1.0952	2.7099	2.6577	2.1629	2.1668	2.1569	4.5830	4.0981	4.0615
C3	1.4510	2.4303		3.7676	1.5172	2.0309	2.7099	2.6577	1.1048	1.0952	4.5830	4.0981	4.0615	2.1629	2.1668	2.1569
C4	2.4486	1.5172	3.7676		4.8937	2.6287	2.1579	2.1484	4.1214	4.0525	1.0919	1.0940	1.0914	5.8366	5.0558	5.0040
C5	2.4486	3.7676	1.5172	4.8937		2.6287	4.1214	4.0525	2.1579	2.1484	5.8366	5.0558	5.0040	1.0919	1.0940	1.0914
H6	1.0149	2.0309	2.0309	2.6287	2.6287		2.4654	2.9153	2.4654	2.9153	3.6405	2.4930	2.9537	3.6405	2.4930	2.9537
H7	2.1325	1.1048	2.7099	2.1579	4.1214	2.4654		1.7600	2.5195	3.0293	2.4829	2.5242	3.0686	4.8052	4.3492	4.6577
H8	2.0643	1.0952	2.6577	2.1484	4.0525	2.9153	1.7600		3.0293	2.4128	2.4919	3.0665	2.4955	4.7347	4.6278	4.2410
H9	2.1325	2.7099	1.1048	4.1214	2.1579	2.4654	2.5195	3.0293		1.7600	4.8052	4.3492	4.6577	2.4829	2.5242	3.0686
H10	2.0643	2.6577	1.0952	4.0525	2.1484	2.9153	3.0293	2.4128	1.7600		4.7347	4.6278	4.2410	2.4919	3.0665	2.4955
H11	3.3969	2.1629	4.5830	1.0919	5.8366	3.6405	2.4829	2.4919	4.8052	4.7347		1.7632	1.7740	6.7176	6.0460	5.9904
H12	2.7414	2.1668	4.0981	1.0940	5.0558	2.4930	2.5242	3.0665	4.3492	4.6278	1.7632		1.7675	6.0460	4.9788	5.2333
H13	2.6947	2.1569	4.0615	1.0914	5.0040	2.9537	3.0686	2.4955	4.6577	4.2410	1.7740	1.7675		5.9904	5.2333	4.8734
H14	3.3969	4.5830	2.1629	5.8366	1.0919	3.6405	4.8052	4.7347	2.4829	2.4919	6.7176	6.0460	5.9904		1.7632	1.7740
H15	2.7414	4.0981	2.1668	5.0558	1.0940	2.4930	4.3492	4.6278	2.5242	3.0665	6.0460	4.9788	5.2333	1.7632		1.7675
H16	2.6947	4.0615	2.1569	5.0040	1.0914	2.9537	4.6577	4.2410	3.0686	2.4955	5.9904	5.2333	4.8734	1.7740	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.148	N1	C2	H7	112.397
N1	C2	H8	107.516	N1	C3	C5	111.148
N1	C3	H9	112.397	N1	C3	H10	107.516
C2	N1	C3	113.748	C2	N1	H6	109.623
C2	C4	H11	110.937	C2	C4	H12	111.122
C2	C4	H13	110.483	C3	N1	H6	109.623
C3	C5	H14	110.937	C3	C5	H15	111.122
C3	C5	H16	110.483	C4	C2	H7	109.768
C4	C2	H8	109.586	C5	C3	H8	151.063
C5	C3	H10	109.586	H7	C2	H8	106.257
H9	C3	H10	106.257	H11	C4	H12	107.538
H11	C4	H13	108.688	H12	C4	H13	107.957
H14	C5	H15	107.538	H14	C5	H16	108.688
H15	C5	H16	107.957

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

using model chemistry: B1B95/6-31+G**

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	-0.352
2	C	-0.093
3	C	-0.093
4	C	-0.622
5	C	-0.622
6	H	0.276
7	H	0.127
8	H	0.144
9	H	0.127
10	H	0.144
11	H	0.157
12	H	0.149
13	H	0.176
14	H	0.157
15	H	0.149
16	H	0.176

	x	y	z	Total
	-0.841	0.439	0.000	0.949
CHELPG
AIM
ESP

	x	y	z
x	7.561	-0.155	0.000
y	-0.155	8.288	0.000
z	0.000	0.000	10.023

<r²>	186.506
(<r²>)^1/2	13.657

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

using model chemistry: B1B95/6-31+G**

States and conformations

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