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	hartrees
Energy at 0K	-213.821902
Energy at 298.15K	-213.834550
HF Energy	-213.821902
Nuclear repulsion energy	187.737927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3372	0.10
2	A'	3120	3003	50.26
3	A'	3099	2984	72.27
4	A'	3044	2930	61.50
5	A'	3034	2921	11.99
6	A'	2918	2809	209.29
7	A'	1530	1473	1.43
8	A'	1505	1449	3.32
9	A'	1496	1440	16.16
10	A'	1431	1378	3.15
11	A'	1400	1348	0.61
12	A'	1319	1270	4.69
13	A'	1227	1181	2.05
14	A'	1164	1120	14.50
15	A'	1054	1015	7.79
16	A'	899	865	4.56
17	A'	827	796	0.78
18	A'	754	725	88.31
19	A'	423	407	0.24
20	A'	255	246	1.38
21	A'	187	180	1.07
22	A'	111	107	1.56
23	A"	3119	3003	10.32
24	A"	3099	2983	20.87
25	A"	3041	2928	4.05
26	A"	3033	2920	33.95
27	A"	2913	2804	18.21
28	A"	1519	1462	4.88
29	A"	1509	1452	8.92
30	A"	1501	1445	11.41
31	A"	1481	1426	21.38
32	A"	1414	1362	13.47
33	A"	1359	1308	27.54
34	A"	1284	1236	4.06
35	A"	1159	1116	54.69
36	A"	1115	1074	12.57
37	A"	1064	1024	1.02
38	A"	941	906	0.41
39	A"	810	779	0.37
40	A"	429	413	0.29
41	A"	256	246	0.65
42	A"	113	108	1.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.518	1.227
C3	0.017	0.518	-1.227
C4	0.017	-0.374	2.466
C5	0.017	-0.374	-2.466
H6	-0.784	-0.905	0.000
H7	-0.839	1.220	1.274
H8	0.924	1.137	1.220
H9	-0.839	1.220	-1.274
H10	0.924	1.137	-1.220
H11	0.044	0.230	3.380
H12	-0.886	-0.995	2.507
H13	0.885	-1.040	2.462
H14	0.044	0.230	-3.380
H15	-0.886	-0.995	-2.507
H16	0.885	-1.040	-2.462

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4617	1.4617	2.4684	2.4684	1.0185	2.1437	2.0755	2.1437	2.0755	3.4174	2.7604	2.7200	3.4174	2.7604	2.7200
C2	1.4617		2.4536	1.5274	3.7995	2.0428	1.1079	1.0978	2.7348	2.6815	2.1721	2.1787	2.1699	4.6154	4.1293	4.0975
C3	1.4617	2.4536		3.7995	1.5274	2.0428	2.7348	2.6815	1.1079	1.0978	4.6154	4.1293	4.0975	2.1721	2.1787	2.1699
C4	2.4684	1.5274	3.7995		4.9330	2.6472	2.1671	2.1588	4.1552	4.0858	1.0951	1.0971	1.0944	5.8772	5.0933	5.0485
C5	2.4684	3.7995	1.5274	4.9330		2.6472	4.1552	4.0858	2.1671	2.1588	5.8772	5.0933	5.0485	1.0951	1.0971	1.0944
H6	1.0185	2.0428	2.0428	2.6472	2.6472		2.4785	2.9284	2.4785	2.9284	3.6600	2.5111	2.9778	3.6600	2.5111	2.9778
H7	2.1437	1.1079	2.7348	2.1671	4.1552	2.4785		1.7653	2.5479	3.0548	2.4885	2.5362	3.0812	4.8388	4.3829	4.6946
H8	2.0755	1.0978	2.6815	2.1588	4.0858	2.9284	1.7653		3.0548	2.4393	2.5025	3.0792	2.5071	4.7697	4.6599	4.2774
H9	2.1437	2.7348	1.1079	4.1552	2.1671	2.4785	2.5479	3.0548		1.7653	4.8388	4.3829	4.6946	2.4885	2.5362	3.0812
H10	2.0755	2.6815	1.0978	4.0858	2.1588	2.9284	3.0548	2.4393	1.7653		4.7697	4.6599	4.2774	2.5025	3.0792	2.5071
H11	3.4174	2.1721	4.6154	1.0951	5.8772	3.6600	2.4885	2.5025	4.8388	4.7697		1.7683	1.7788	6.7591	6.0846	6.0370
H12	2.7604	2.1787	4.1293	1.0971	5.0933	2.5111	2.5362	3.0792	4.3829	4.6599	1.7683		1.7728	6.0846	5.0148	5.2759
H13	2.7200	2.1699	4.0975	1.0944	5.0485	2.9778	3.0812	2.5071	4.6946	4.2774	1.7788	1.7728		6.0370	5.2759	4.9239
H14	3.4174	4.6154	2.1721	5.8772	1.0951	3.6600	4.8388	4.7697	2.4885	2.5025	6.7591	6.0846	6.0370		1.7683	1.7788
H15	2.7604	4.1293	2.1787	5.0933	1.0971	2.5111	4.3829	4.6599	2.5362	3.0792	6.0846	5.0148	5.2759	1.7683		1.7728
H16	2.7200	4.0975	2.1699	5.0485	1.0944	2.9778	4.6946	4.2774	3.0812	2.5071	6.0370	5.2759	4.9239	1.7788	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.322	N1	C2	H7	112.348
N1	C2	H8	107.518	N1	C3	C5	111.322
N1	C3	H9	112.348	N1	C3	H10	107.518
C2	N1	C3	114.135	C2	N1	H6	109.606
C2	C4	H11	110.760	C2	C4	H12	111.164
C2	C4	H13	110.624	C3	N1	H6	109.606
C3	C5	H14	110.760	C3	C5	H15	111.164
C3	C5	H16	110.624	C4	C2	H7	109.611
C4	C2	H8	109.546	C5	C3	H8	151.081
C5	C3	H10	109.546	H7	C2	H8	106.325
H9	C3	H10	106.325	H11	C4	H12	107.531
H11	C4	H13	108.663	H12	C4	H13	107.983
H14	C5	H15	107.531	H14	C5	H16	108.663
H15	C5	H16	107.983

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

using model chemistry: B3LYPultrafine/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	-0.342
2	C	-0.048
3	C	-0.048
4	C	-0.601
5	C	-0.601
6	H	0.265
7	H	0.113
8	H	0.129
9	H	0.113
10	H	0.129
11	H	0.143
12	H	0.138
13	H	0.164
14	H	0.143
15	H	0.138
16	H	0.164

	x	y	z	Total
	-0.841	0.448	0.000	0.952
CHELPG
AIM
ESP

	x	y	z
x	7.681	-0.187	0.000
y	-0.187	8.460	0.000
z	0.000	0.000	10.275

<r²>	189.319
(<r²>)^1/2	13.759

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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