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	hartrees
Energy at 0K	-212.643526
Energy at 298.15K	-212.656077
HF Energy	-212.643526
Nuclear repulsion energy	189.811813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3371	0.21
2	A'	3085	3035	17.39
3	A'	3059	3010	33.93
4	A'	2979	2932	24.38
5	A'	2956	2908	39.34
6	A'	2825	2779	158.64
7	A'	1459	1436	3.15
8	A'	1428	1405	1.38
9	A'	1413	1390	17.23
10	A'	1367	1345	3.24
11	A'	1322	1301	2.30
12	A'	1261	1241	3.58
13	A'	1195	1176	2.32
14	A'	1134	1116	15.65
15	A'	1078	1061	9.39
16	A'	877	863	6.58
17	A'	791	778	3.13
18	A'	730	719	76.04
19	A'	425	418	0.40
20	A'	254	250	0.62
21	A'	175	172	0.90
22	A'	109	107	0.56
23	A"	3085	3035	8.37
24	A"	3059	3010	5.43
25	A"	2979	2931	16.92
26	A"	2958	2910	0.60
27	A"	2822	2777	19.96
28	A"	1446	1422	10.88
29	A"	1435	1412	14.32
30	A"	1421	1398	14.52
31	A"	1404	1381	15.12
32	A"	1335	1313	23.72
33	A"	1292	1271	25.96
34	A"	1223	1203	3.06
35	A"	1204	1184	34.68
36	A"	1078	1061	2.60
37	A"	1044	1027	12.18
38	A"	936	921	0.02
39	A"	777	765	0.30
40	A"	410	403	0.61
41	A"	255	251	0.78
42	A"	127	125	0.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.274	0.000
C2	0.017	0.512	1.200
C3	0.017	0.512	-1.200
C4	0.017	-0.369	2.421
C5	0.017	-0.369	-2.421
H6	-0.782	-0.916	0.000
H7	-0.836	1.235	1.248
H8	0.931	1.139	1.187
H9	-0.836	1.235	-1.248
H10	0.931	1.139	-1.187
H11	0.060	0.224	3.348
H12	-0.900	-0.984	2.464
H13	0.878	-1.056	2.397
H14	0.060	0.224	-3.348
H15	-0.900	-0.984	-2.464
H16	0.878	-1.056	-2.397

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4342	1.4342	2.4230	2.4230	1.0252	2.1361	2.0591	2.1361	2.0591	3.3852	2.7233	2.6647	3.3852	2.7233	2.6647
C2	1.4342		2.4003	1.5052	3.7267	2.0292	1.1198	1.1088	2.6917	2.6321	2.1676	2.1619	2.1520	4.5576	4.0624	4.0175
C3	1.4342	2.4003		3.7267	1.5052	2.0292	2.6917	2.6321	1.1198	1.1088	4.5576	4.0624	4.0175	2.1676	2.1619	2.1520
C4	2.4230	1.5052	3.7267		4.8423	2.6077	2.1626	2.1521	4.0944	4.0159	1.1011	1.1046	1.1017	5.7998	5.0085	4.9429
C5	2.4230	3.7267	1.5052	4.8423		2.6077	4.0944	4.0159	2.1626	2.1521	5.7998	5.0085	4.9429	1.1011	1.1046	1.1017
H6	1.0252	2.0292	2.0292	2.6077	2.6077		2.4882	2.9270	2.4882	2.9270	3.6358	2.4680	2.9192	3.6358	2.4680	2.9192
H7	2.1361	1.1198	2.6917	2.1626	4.0944	2.4882		1.7711	2.4961	3.0104	2.4972	2.5311	3.0835	4.7907	4.3254	4.6343
H8	2.0591	1.1088	2.6321	2.1521	4.0159	2.9270	1.7711		3.0104	2.3740	2.5034	3.0803	2.5066	4.7078	4.6031	4.2031
H9	2.1361	2.6917	1.1198	4.0944	2.1626	2.4882	2.4961	3.0104		1.7711	4.7907	4.3254	4.6343	2.4972	2.5311	3.0835
H10	2.0591	2.6321	1.1088	4.0159	2.1521	2.9270	3.0104	2.3740	1.7711		4.7078	4.6031	4.2031	2.5034	3.0803	2.5066
H11	3.3852	2.1676	4.5576	1.1011	5.7998	3.6358	2.4972	2.5034	4.7907	4.7078		1.7776	1.7918	6.6963	6.0135	5.9429
H12	2.7233	2.1619	4.0624	1.1046	5.0085	2.4680	2.5311	3.0803	4.3254	4.6031	1.7776		1.7805	6.0135	4.9285	5.1770
H13	2.6647	2.1520	4.0175	1.1017	4.9429	2.9192	3.0835	2.5066	4.6343	4.2031	1.7918	1.7805		5.9429	5.1770	4.7949
H14	3.3852	4.5576	2.1676	5.7998	1.1011	3.6358	4.7907	4.7078	2.4972	2.5034	6.6963	6.0135	5.9429		1.7776	1.7918
H15	2.7233	4.0624	2.1619	5.0085	1.1046	2.4680	4.3254	4.6031	2.5311	3.0803	6.0135	4.9285	5.1770	1.7776		1.7805
H16	2.6647	4.0175	2.1520	4.9429	1.1017	2.9192	4.6343	4.2031	3.0835	2.5066	5.9429	5.1770	4.7949	1.7918	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.011	N1	C2	H7	112.938
N1	C2	H8	107.443	N1	C3	C5	111.011
N1	C3	H9	112.938	N1	C3	H10	107.443
C2	N1	C3	113.602	C2	N1	H6	110.077
C2	C4	H11	111.601	C2	C4	H12	110.927
C2	C4	H13	110.313	C3	N1	H6	110.077
C3	C5	H14	111.601	C3	C5	H15	110.927
C3	C5	H16	110.313	C4	C2	H7	110.077
C4	C2	H8	109.899	C5	C3	H8	151.047
C5	C3	H10	109.899	H7	C2	H8	105.257
H9	C3	H10	105.257	H11	C4	H12	107.401
H11	C4	H13	108.858	H12	C4	H13	107.604
H14	C5	H15	107.401	H14	C5	H16	108.858
H15	C5	H16	107.604

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

using model chemistry: LSDA/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	-0.220
2	C	-0.185
3	C	-0.185
4	C	-0.497
5	C	-0.497
6	H	0.228
7	H	0.097
8	H	0.131
9	H	0.097
10	H	0.131
11	H	0.148
12	H	0.142
13	H	0.159
14	H	0.148
15	H	0.142
16	H	0.159

	x	y	z	Total
	-0.664	0.143	0.000	0.680
CHELPG
AIM
ESP

	x	y	z
x	7.231	0.086	0.000
y	0.086	7.730	0.000
z	0.000	0.000	9.937

<r²>	183.522
(<r²>)^1/2	13.547

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

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

States and conformations

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