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	hartrees
Energy at 0K	-213.807963
Energy at 298.15K	-213.820601
HF Energy	-213.807963
Nuclear repulsion energy	187.877117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3299	4.51
2	A'	3137	3009	58.27
3	A'	3115	2988	84.51
4	A'	3059	2935	65.65
5	A'	3048	2924	13.28
6	A'	2928	2809	195.89
7	A'	1565	1502	0.10
8	A'	1542	1479	2.07
9	A'	1533	1471	10.48
10	A'	1453	1394	2.89
11	A'	1420	1362	0.04
12	A'	1336	1282	3.84
13	A'	1249	1199	1.49
14	A'	1174	1127	12.43
15	A'	1058	1015	5.48
16	A'	912	875	11.56
17	A'	827	793	0.93
18	A'	782	750	75.49
19	A'	418	401	0.23
20	A'	256	245	1.11
21	A'	181	173	0.81
22	A'	110	105	1.21
23	A"	3137	3009	12.56
24	A"	3114	2988	22.65
25	A"	3057	2933	3.80
26	A"	3047	2923	34.78
27	A"	2922	2803	14.03
28	A"	1554	1491	3.10
29	A"	1540	1477	1.75
30	A"	1537	1474	8.64
31	A"	1500	1439	22.61
32	A"	1441	1383	7.27
33	A"	1369	1314	41.66
34	A"	1299	1246	4.08
35	A"	1157	1110	47.67
36	A"	1120	1075	15.94
37	A"	1072	1029	1.96
38	A"	947	908	0.46
39	A"	810	777	0.46
40	A"	415	399	0.51
41	A"	258	247	0.70
42	A"	120	115	1.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.286	0.000
C2	0.017	0.521	1.222
C3	0.017	0.521	-1.222
C4	0.017	-0.374	2.460
C5	0.017	-0.374	-2.460
H6	-0.819	-0.874	0.000
H7	-0.833	1.230	1.270
H8	0.929	1.132	1.209
H9	-0.833	1.230	-1.270
H10	0.929	1.132	-1.209
H11	0.063	0.226	3.376
H12	-0.895	-0.982	2.506
H13	0.876	-1.052	2.438
H14	0.063	0.226	-3.376
H15	-0.895	-0.982	-2.506
H16	0.876	-1.052	-2.438

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4640	1.4640	2.4616	2.4616	1.0226	2.1522	2.0745	2.1522	2.0745	3.4145	2.7563	2.6965	3.4145	2.7563	2.6965
C2	1.4640		2.4437	1.5277	3.7891	2.0342	1.1082	1.0979	2.7265	2.6676	2.1744	2.1773	2.1662	4.6071	4.1216	4.0755
C3	1.4640	2.4437		3.7891	1.5277	2.0342	2.7265	2.6676	1.1082	1.0979	4.6071	4.1216	4.0755	2.1744	2.1773	2.1662
C4	2.4616	1.5277	3.7891		4.9201	2.6460	2.1707	2.1594	4.1481	4.0699	1.0956	1.0975	1.0945	5.8666	5.0855	5.0193
C5	2.4616	3.7891	1.5277	4.9201		2.6460	4.1481	4.0699	2.1707	2.1594	5.8666	5.0855	5.0193	1.0956	1.0975	1.0945
H6	1.0226	2.0342	2.0342	2.6460	2.6460		2.4572	2.9228	2.4572	2.9228	3.6583	2.5093	2.9752	3.6583	2.5093	2.9752
H7	2.1522	1.1082	2.7265	2.1707	4.1481	2.4572		1.7664	2.5395	3.0435	2.4991	2.5348	3.0814	4.8364	4.3764	4.6776
H8	2.0745	1.0979	2.6676	2.1594	4.0699	2.9228	1.7664		3.0435	2.4189	2.5026	3.0788	2.5065	4.7533	4.6477	4.2520
H9	2.1522	2.7265	1.1082	4.1481	2.1707	2.4572	2.5395	3.0435		1.7664	4.8364	4.3764	4.6776	2.4991	2.5348	3.0814
H10	2.0745	2.6676	1.0979	4.0699	2.1594	2.9228	3.0435	2.4189	1.7664		4.7533	4.6477	4.2520	2.5026	3.0788	2.5065
H11	3.4145	2.1744	4.6071	1.0956	5.8666	3.6583	2.4991	2.5026	4.8364	4.7533		1.7705	1.7812	6.7512	6.0803	6.0082
H12	2.7563	2.1773	4.1216	1.0975	5.0855	2.5093	2.5348	3.0788	4.3764	4.6477	1.7705		1.7738	6.0803	5.0117	5.2524
H13	2.6965	2.1662	4.0755	1.0945	5.0193	2.9752	3.0814	2.5065	4.6776	4.2520	1.7812	1.7738		6.0082	5.2524	4.8770
H14	3.4145	4.6071	2.1744	5.8666	1.0956	3.6583	4.8364	4.7533	2.4991	2.5026	6.7512	6.0803	6.0082		1.7705	1.7812
H15	2.7563	4.1216	2.1773	5.0855	1.0975	2.5093	4.3764	4.6477	2.5348	3.0788	6.0803	5.0117	5.2524	1.7705		1.7738
H16	2.6965	4.0755	2.1662	5.0193	1.0945	2.9752	4.6776	4.2520	3.0814	2.5065	6.0082	5.2524	4.8770	1.7812	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.714	N1	C2	H7	112.859
N1	C2	H8	107.283	N1	C3	C5	110.714
N1	C3	H9	112.859	N1	C3	H10	107.283
C2	N1	C3	113.142	C2	N1	H6	108.479
C2	C4	H11	110.890	C2	C4	H12	111.011
C2	C4	H13	110.302	C3	N1	H6	108.479
C3	C5	H14	110.890	C3	C5	H15	111.011
C3	C5	H16	110.302	C4	C2	H7	109.854
C4	C2	H8	109.576	C5	C3	H8	150.786
C5	C3	H10	109.576	H7	C2	H8	106.395
H9	C3	H10	106.395	H11	C4	H12	107.667
H11	C4	H13	108.836	H12	C4	H13	108.036
H14	C5	H15	107.667	H14	C5	H16	108.836
H15	C5	H16	108.036

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

using model chemistry: TPSSh/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	-0.562
2	C	-0.141
3	C	-0.141
4	C	-0.486
5	C	-0.486
6	H	0.297
7	H	0.124
8	H	0.156
9	H	0.124
10	H	0.156
11	H	0.156
12	H	0.150
13	H	0.173
14	H	0.156
15	H	0.150
16	H	0.173

	x	y	z	Total
	-0.820	0.414	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	6.858	0.120	0.000
y	0.120	7.217	0.000
z	0.000	0.000	9.272

<r²>	187.854
(<r²>)^1/2	13.706

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

using model chemistry: TPSSh/6-31G*

States and conformations

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