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	hartrees
Energy at 0K	-213.623457
Energy at 298.15K	-213.636178
HF Energy	-213.361838
Nuclear repulsion energy	188.561067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3355	0.24
2	A'	3143	3000	47.54
3	A'	3123	2981	70.01
4	A'	3071	2931	51.29
5	A'	3056	2917	12.39
6	A'	2953	2818	178.95
7	A'	1546	1476	1.53
8	A'	1519	1450	3.13
9	A'	1508	1439	13.71
10	A'	1448	1382	3.09
11	A'	1418	1353	1.06
12	A'	1333	1272	4.56
13	A'	1246	1189	1.61
14	A'	1179	1126	12.97
15	A'	1066	1017	6.72
16	A'	912	871	6.02
17	A'	839	801	0.76
18	A'	778	742	82.91
19	A'	427	408	0.24
20	A'	259	247	1.05
21	A'	187	178	0.79
22	A'	111	105	1.38
23	A"	3143	3000	8.65
24	A"	3123	2981	19.54
25	A"	3068	2928	1.90
26	A"	3055	2916	31.35
27	A"	2949	2814	13.90
28	A"	1535	1465	4.21
29	A"	1521	1452	5.90
30	A"	1515	1446	11.35
31	A"	1494	1426	18.59
32	A"	1430	1365	12.00
33	A"	1374	1312	24.32
34	A"	1298	1239	3.88
35	A"	1165	1112	49.93
36	A"	1129	1077	12.66
37	A"	1077	1028	0.69
38	A"	951	908	0.72
39	A"	822	784	0.38
40	A"	431	411	0.44
41	A"	259	247	0.60
42	A"	110	105	1.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.517	1.221
C3	0.017	0.517	-1.221
C4	0.017	-0.372	2.455
C5	0.017	-0.372	-2.455
H6	-0.790	-0.895	0.000
H7	-0.836	1.215	1.265
H8	0.921	1.131	1.212
H9	-0.836	1.215	-1.265
H10	0.921	1.131	-1.212
H11	0.052	0.228	3.364
H12	-0.887	-0.983	2.496
H13	0.878	-1.039	2.442
H14	0.052	0.228	-3.364
H15	-0.887	-0.983	-2.496
H16	0.878	-1.039	-2.442

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4581	1.4581	2.4563	2.4563	1.0147	2.1357	2.0684	2.1357	2.0684	3.4028	2.7458	2.6983	3.4028	2.7458	2.6983
C2	1.4581		2.4415	1.5208	3.7813	2.0339	1.1023	1.0927	2.7189	2.6669	2.1634	2.1666	2.1576	4.5944	4.1086	4.0718
C3	1.4581	2.4415		3.7813	1.5208	2.0339	2.7189	2.6669	1.1023	1.0927	4.5944	4.1086	4.0718	2.1634	2.1666	2.1576
C4	2.4563	1.5208	3.7813		4.9091	2.6363	2.1582	2.1494	4.1326	4.0645	1.0905	1.0921	1.0894	5.8500	5.0691	5.0163
C5	2.4563	3.7813	1.5208	4.9091		2.6363	4.1326	4.0645	2.1582	2.1494	5.8500	5.0691	5.0163	1.0905	1.0921	1.0894
H6	1.0147	2.0339	2.0339	2.6363	2.6363		2.4604	2.9160	2.4604	2.9160	3.6456	2.4991	2.9607	3.6456	2.4991	2.9607
H7	2.1357	1.1023	2.7189	2.1582	4.1326	2.4604		1.7594	2.5301	3.0379	2.4835	2.5194	3.0660	4.8159	4.3561	4.6645
H8	2.0684	1.0927	2.6669	2.1494	4.0645	2.9160	1.7594		3.0379	2.4241	2.4907	3.0639	2.4952	4.7450	4.6354	4.2503
H9	2.1357	2.7189	1.1023	4.1326	2.1582	2.4604	2.5301	3.0379		1.7594	4.8159	4.3561	4.6645	2.4835	2.5194	3.0660
H10	2.0684	2.6669	1.0927	4.0645	2.1494	2.9160	3.0379	2.4241	1.7594		4.7450	4.6354	4.2503	2.4907	3.0639	2.4952
H11	3.4028	2.1634	4.5944	1.0905	5.8500	3.6456	2.4835	2.4907	4.8159	4.7450		1.7618	1.7720	6.7289	6.0572	6.0003
H12	2.7458	2.1666	4.1086	1.0921	5.0691	2.4991	2.5194	3.0639	4.3561	4.6354	1.7618		1.7663	6.0572	4.9913	5.2438
H13	2.6983	2.1576	4.0718	1.0894	5.0163	2.9607	3.0660	2.4952	4.6645	4.2503	1.7720	1.7663		6.0003	5.2438	4.8839
H14	3.4028	4.5944	2.1634	5.8500	1.0905	3.6456	4.8159	4.7450	2.4835	2.4907	6.7289	6.0572	6.0003		1.7618	1.7720
H15	2.7458	4.1086	2.1666	5.0691	1.0921	2.4991	4.3561	4.6354	2.5194	3.0639	6.0572	4.9913	5.2438	1.7618		1.7663
H16	2.6983	4.0718	2.1576	5.0163	1.0894	2.9607	4.6645	4.2503	3.0660	2.4952	6.0003	5.2438	4.8839	1.7720	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.073	N1	C2	H7	112.302
N1	C2	H8	107.497	N1	C3	C5	111.073
N1	C3	H9	112.302	N1	C3	H10	107.497
C2	N1	C3	113.695	C2	N1	H6	109.364
C2	C4	H11	110.814	C2	C4	H12	110.976
C2	C4	H13	110.415	C3	N1	H6	109.364
C3	C5	H14	110.814	C3	C5	H15	110.976
C3	C5	H16	110.415	C4	C2	H7	109.699
C4	C2	H8	109.568	C5	C3	H8	151.009
C5	C3	H10	109.568	H7	C2	H8	106.550
H9	C3	H10	106.550	H11	C4	H12	107.654
H11	C4	H13	108.755	H12	C4	H13	108.127
H14	C5	H15	107.654	H14	C5	H16	108.755
H15	C5	H16	108.127

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

using model chemistry: B2PLYP/TZVP

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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Number	Element	Mulliken
1	N	-0.259
2	C	-0.120
3	C	-0.120
4	C	-0.326
5	C	-0.326
6	H	0.175
7	H	0.073
8	H	0.099
9	H	0.073
10	H	0.099
11	H	0.106
12	H	0.095
13	H	0.115
14	H	0.106
15	H	0.095
16	H	0.115

	x	y	z	Total
	-0.818	0.449	0.000	0.934
CHELPG
AIM
ESP

	x	y	z
x	7.722	-0.029	0.000
y	-0.029	8.185	0.000
z	0.000	0.000	10.181

<r²>	187.660
(<r²>)^1/2	13.699

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

using model chemistry: B2PLYP/TZVP

States and conformations

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