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	hartrees
Energy at 0K	-213.503585
Energy at 298.15K	-213.516150
HF Energy	-213.503585
Nuclear repulsion energy	187.439002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3354	2.63
2	A'	3079	3037	37.11
3	A'	3057	3015	58.19
4	A'	2984	2943	48.52
5	A'	2978	2937	26.65
6	A'	2845	2806	180.85
7	A'	1493	1472	0.69
8	A'	1467	1447	1.90
9	A'	1456	1436	12.92
10	A'	1389	1370	3.15
11	A'	1355	1336	0.27
12	A'	1284	1266	2.85
13	A'	1201	1185	1.15
14	A'	1133	1117	11.77
15	A'	1042	1028	5.67
16	A'	888	875	10.77
17	A'	805	794	2.11
18	A'	753	742	74.54
19	A'	417	412	0.18
20	A'	255	251	0.83
21	A'	181	178	0.91
22	A'	109	108	1.00
23	A"	3079	3037	11.21
24	A"	3057	3015	12.52
25	A"	2983	2943	24.99
26	A"	2976	2935	3.89
27	A"	2838	2799	19.31
28	A"	1481	1460	4.69
29	A"	1467	1446	5.66
30	A"	1462	1442	10.66
31	A"	1436	1416	16.90
32	A"	1371	1352	13.00
33	A"	1312	1294	37.09
34	A"	1246	1228	4.52
35	A"	1144	1128	48.12
36	A"	1081	1066	10.95
37	A"	1040	1026	4.77
38	A"	927	914	0.13
39	A"	790	779	0.42
40	A"	415	409	0.54
41	A"	257	253	0.74
42	A"	122	121	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.285	0.000
C2	0.017	0.518	1.223
C3	0.017	0.518	-1.223
C4	0.017	-0.373	2.464
C5	0.017	-0.373	-2.464
H6	-0.820	-0.881	0.000
H7	-0.835	1.239	1.276
H8	0.935	1.137	1.212
H9	-0.835	1.239	-1.276
H10	0.935	1.137	-1.212
H11	0.067	0.231	3.384
H12	-0.902	-0.983	2.517
H13	0.878	-1.060	2.445
H14	0.067	0.231	-3.384
H15	-0.902	-0.983	-2.517
H16	0.878	-1.060	-2.445

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4629	1.4629	2.4656	2.4656	1.0274	2.1626	2.0817	2.1626	2.0817	3.4238	2.7685	2.7053	3.4238	2.7685	2.7053
C2	1.4629		2.4451	1.5281	3.7927	2.0379	1.1175	1.1067	2.7362	2.6743	2.1814	2.1845	2.1739	4.6162	4.1327	4.0844
C3	1.4629	2.4451		3.7927	1.5281	2.0379	2.7362	2.6743	1.1175	1.1067	4.6162	4.1327	4.0844	2.1814	2.1845	2.1739
C4	2.4656	1.5281	3.7927		4.9280	2.6515	2.1764	2.1653	4.1604	4.0786	1.1017	1.1042	1.1013	5.8797	5.1014	5.0311
C5	2.4656	3.7927	1.5281	4.9280		2.6515	4.1604	4.0786	2.1764	2.1653	5.8797	5.1014	5.0311	1.1017	1.1042	1.1013
H6	1.0274	2.0379	2.0379	2.6515	2.6515		2.4742	2.9359	2.4742	2.9359	3.6709	2.5201	2.9818	3.6709	2.5201	2.9818
H7	2.1626	1.1175	2.7362	2.1764	4.1604	2.4742		1.7740	2.5512	3.0547	2.5053	2.5457	3.0962	4.8523	4.3956	4.6970
H8	2.0817	1.1067	2.6743	2.1653	4.0786	2.9359	1.7740		3.0547	2.4241	2.5088	3.0932	2.5201	4.7647	4.6657	4.2667
H9	2.1626	2.7362	1.1175	4.1604	2.1764	2.4742	2.5512	3.0547		1.7740	4.8523	4.3956	4.6970	2.5053	2.5457	3.0962
H10	2.0817	2.6743	1.1067	4.0786	2.1653	2.9359	3.0547	2.4241	1.7740		4.7647	4.6657	4.2667	2.5088	3.0932	2.5201
H11	3.4238	2.1814	4.6162	1.1017	5.8797	3.6709	2.5053	2.5088	4.8523	4.7647		1.7784	1.7906	6.7688	6.1018	6.0254
H12	2.7685	2.1845	4.1327	1.1042	5.1014	2.5201	2.5457	3.0932	4.3956	4.6657	1.7784		1.7823	6.1018	5.0334	5.2717
H13	2.7053	2.1739	4.0844	1.1013	5.0311	2.9818	3.0962	2.5201	4.6970	4.2667	1.7906	1.7823		6.0254	5.2717	4.8901
H14	3.4238	4.6162	2.1814	5.8797	1.1017	3.6709	4.8523	4.7647	2.5053	2.5088	6.7688	6.1018	6.0254		1.7784	1.7906
H15	2.7685	4.1327	2.1845	5.1014	1.1042	2.5201	4.3956	4.6657	2.5457	3.0932	6.1018	5.0334	5.2717	1.7784		1.7823
H16	2.7053	4.0844	2.1739	5.0311	1.1013	2.9818	4.6970	4.2667	3.0962	2.5201	6.0254	5.2717	4.8901	1.7906	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.021	N1	C2	H7	113.193
N1	C2	H8	107.407	N1	C3	C5	111.021
N1	C3	H9	113.193	N1	C3	H10	107.407
C2	N1	C3	113.375	C2	N1	H6	108.572
C2	C4	H11	111.058	C2	C4	H12	111.151
C2	C4	H13	110.482	C3	N1	H6	108.572
C3	C5	H14	111.058	C3	C5	H15	111.151
C3	C5	H16	110.482	C4	C2	H7	109.723
C4	C2	H8	109.496	C5	C3	H8	150.988
C5	C3	H10	109.496	H7	C2	H8	105.795
H9	C3	H10	105.795	H11	C4	H12	107.459
H11	C4	H13	108.740	H12	C4	H13	107.828
H14	C5	H15	107.459	H14	C5	H16	108.740
H15	C5	H16	107.828

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

using model chemistry: PBEPBE/6-31G**

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	-0.469
2	C	-0.074
3	C	-0.074
4	C	-0.378
5	C	-0.378
6	H	0.232
7	H	0.084
8	H	0.117
9	H	0.084
10	H	0.117
11	H	0.119
12	H	0.115
13	H	0.135
14	H	0.119
15	H	0.115
16	H	0.135

	x	y	z	Total
	-0.764	0.310	0.000	0.825
CHELPG
AIM
ESP

	x	y	z
x	7.059	0.109	0.000
y	0.109	7.481	0.000
z	0.000	0.000	9.750

<r²>	188.616
(<r²>)^1/2	13.734

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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