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	hartrees
Energy at 0K	-213.507141
Energy at 298.15K	-213.519666
HF Energy	-213.507141
Nuclear repulsion energy	187.589821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3372	1.56
2	A'	3070	3038	33.54
3	A'	3049	3017	54.01
4	A'	2976	2945	35.71
5	A'	2966	2936	34.36
6	A'	2838	2809	165.88
7	A'	1478	1463	0.98
8	A'	1451	1436	1.31
9	A'	1440	1426	11.17
10	A'	1374	1360	3.15
11	A'	1345	1331	0.28
12	A'	1277	1264	3.40
13	A'	1196	1184	1.05
14	A'	1127	1115	11.44
15	A'	1042	1031	5.74
16	A'	883	874	9.37
17	A'	798	790	1.62
18	A'	742	734	66.20
19	A'	416	411	0.20
20	A'	248	245	0.69
21	A'	178	176	0.88
22	A'	107	106	0.77
23	A"	3070	3038	11.86
24	A"	3048	3017	10.58
25	A"	2975	2945	26.17
26	A"	2964	2934	1.86
27	A"	2833	2804	18.15
28	A"	1466	1451	5.65
29	A"	1455	1440	8.73
30	A"	1446	1431	8.43
31	A"	1426	1411	10.82
32	A"	1354	1340	9.63
33	A"	1305	1291	38.29
34	A"	1238	1225	4.38
35	A"	1143	1131	46.99
36	A"	1075	1064	10.84
37	A"	1035	1024	3.57
38	A"	923	914	0.24
39	A"	783	775	0.39
40	A"	410	406	0.40
41	A"	250	247	0.70
42	A"	121	120	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.284	0.000
C2	0.017	0.518	1.221
C3	0.017	0.518	-1.221
C4	0.017	-0.373	2.462
C5	0.017	-0.373	-2.462
H6	-0.812	-0.886	0.000
H7	-0.836	1.237	1.272
H8	0.934	1.138	1.209
H9	-0.836	1.237	-1.272
H10	0.934	1.138	-1.209
H11	0.066	0.231	3.382
H12	-0.902	-0.983	2.513
H13	0.877	-1.060	2.444
H14	0.066	0.231	-3.382
H15	-0.902	-0.983	-2.513
H16	0.877	-1.060	-2.444

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4607	1.4607	2.4636	2.4636	1.0251	2.1589	2.0796	2.1589	2.0796	3.4210	2.7657	2.7046	3.4210	2.7657	2.7046
C2	1.4607		2.4416	1.5277	3.7890	2.0372	1.1170	1.1067	2.7314	2.6700	2.1803	2.1833	2.1740	4.6116	4.1280	4.0817
C3	1.4607	2.4416		3.7890	1.5277	2.0372	2.7314	2.6700	1.1170	1.1067	4.6116	4.1280	4.0817	2.1803	2.1833	2.1740
C4	2.4636	1.5277	3.7890		4.9240	2.6482	2.1760	2.1663	4.1551	4.0743	1.1014	1.1040	1.1012	5.8750	5.0961	5.0279
C5	2.4636	3.7890	1.5277	4.9240		2.6482	4.1551	4.0743	2.1760	2.1663	5.8750	5.0961	5.0279	1.1014	1.1040	1.1012
H6	1.0251	2.0372	2.0372	2.6482	2.6482		2.4754	2.9341	2.4754	2.9341	3.6681	2.5168	2.9762	3.6681	2.5168	2.9762
H7	2.1589	1.1170	2.7314	2.1760	4.1551	2.4754		1.7735	2.5446	3.0494	2.5047	2.5441	3.0961	4.8460	4.3890	4.6928
H8	2.0796	1.1067	2.6700	2.1663	4.0743	2.9341	1.7735		3.0494	2.4182	2.5092	3.0931	2.5220	4.7593	4.6608	4.2638
H9	2.1589	2.7314	1.1170	4.1551	2.1760	2.4754	2.5446	3.0494		1.7735	4.8460	4.3890	4.6928	2.5047	2.5441	3.0961
H10	2.0796	2.6700	1.1067	4.0743	2.1663	2.9341	3.0494	2.4182	1.7735		4.7593	4.6608	4.2638	2.5092	3.0931	2.5220
H11	3.4210	2.1803	4.6116	1.1014	5.8750	3.6681	2.5047	2.5092	4.8460	4.7593		1.7785	1.7906	6.7633	6.0959	6.0219
H12	2.7657	2.1833	4.1280	1.1040	5.0961	2.5168	2.5441	3.0931	4.3890	4.6608	1.7785		1.7820	6.0959	5.0268	5.2673
H13	2.7046	2.1740	4.0817	1.1012	5.0279	2.9762	3.0961	2.5220	4.6928	4.2638	1.7906	1.7820		6.0219	5.2673	4.8877
H14	3.4210	4.6116	2.1803	5.8750	1.1014	3.6681	4.8460	4.7593	2.5047	2.5092	6.7633	6.0959	6.0219		1.7785	1.7906
H15	2.7657	4.1280	2.1833	5.0961	1.1040	2.5168	4.3890	4.6608	2.5441	3.0931	6.0959	5.0268	5.2673	1.7785		1.7820
H16	2.7046	4.0817	2.1740	5.0279	1.1012	2.9762	4.6928	4.2638	3.0961	2.5220	6.0219	5.2673	4.8877	1.7906	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.033	N1	C2	H7	113.084
N1	C2	H8	107.390	N1	C3	C5	111.033
N1	C3	H9	113.084	N1	C3	H10	107.390
C2	N1	C3	113.393	C2	N1	H6	108.814
C2	C4	H11	111.015	C2	C4	H12	111.096
C2	C4	H13	110.522	C3	N1	H6	108.814
C3	C5	H14	111.015	C3	C5	H15	111.096
C3	C5	H16	110.522	C4	C2	H7	109.752
C4	C2	H8	109.592	C5	C3	H8	151.023
C5	C3	H10	109.592	H7	C2	H8	105.790
H9	C3	H10	105.790	H11	C4	H12	107.497
H11	C4	H13	108.775	H12	C4	H13	107.815
H14	C5	H15	107.497	H14	C5	H16	108.775
H15	C5	H16	107.815

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.272
2	C	-0.125
3	C	-0.125
4	C	-0.420
5	C	-0.420
6	H	0.210
7	H	0.082
8	H	0.112
9	H	0.082
10	H	0.112
11	H	0.125
12	H	0.121
13	H	0.137
14	H	0.125
15	H	0.121
16	H	0.137

	x	y	z	Total
	-0.689	0.257	0.000	0.736
CHELPG
AIM
ESP

	x	y	z
x	7.172	0.091	0.000
y	0.091	7.647	0.000
z	0.000	0.000	10.042

<r²>	188.314
(<r²>)^1/2	13.723

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

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

States and conformations

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