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	hartrees
Energy at 0K	-213.375045
Energy at 298.15K	-213.387746
HF Energy	-213.215207
Nuclear repulsion energy	187.073441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	2.12
2	A'	3159	3159	53.32
3	A'	3134	3134	76.02
4	A'	3077	3077	61.00
5	A'	3061	3061	15.48
6	A'	2940	2940	193.51
7	A'	1596	1596	0.27
8	A'	1566	1566	3.04
9	A'	1555	1555	14.11
10	A'	1475	1475	4.70
11	A'	1460	1460	0.02
12	A'	1343	1343	1.92
13	A'	1271	1271	3.14
14	A'	1196	1196	10.77
15	A'	1076	1076	4.06
16	A'	918	918	3.25
17	A'	858	858	1.87
18	A'	693	693	119.48
19	A'	429	429	0.74
20	A'	259	259	1.38
21	A'	186	186	1.68
22	A'	104	104	1.78
23	A"	3159	3159	10.23
24	A"	3134	3134	22.81
25	A"	3074	3074	1.25
26	A"	3060	3060	30.78
27	A"	2934	2934	14.79
28	A"	1584	1584	2.42
29	A"	1566	1566	0.33
30	A"	1560	1560	10.84
31	A"	1531	1531	18.56
32	A"	1472	1472	12.11
33	A"	1405	1405	31.89
34	A"	1324	1324	4.65
35	A"	1182	1182	44.53
36	A"	1161	1161	24.85
37	A"	1098	1098	1.08
38	A"	967	967	0.79
39	A"	848	848	0.38
40	A"	434	434	0.53
41	A"	259	259	0.78
42	A"	112	112	1.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	-0.254	0.000
C2	0.015	0.532	1.244
C3	0.015	0.532	-1.244
C4	0.015	-0.389	2.468
C5	0.015	-0.389	-2.468
H6	-0.720	-0.959	0.000
H7	-0.842	1.232	1.303
H8	0.922	1.150	1.244
H9	-0.842	1.232	-1.303
H10	0.922	1.150	-1.244
H11	0.060	0.192	3.395
H12	-0.896	-0.999	2.499
H13	0.876	-1.063	2.431
H14	0.060	0.192	-3.395
H15	-0.896	-0.999	-2.499
H16	0.876	-1.063	-2.431

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4710	1.4710	2.4714	2.4714	1.0190	2.1541	2.0829	2.1541	2.0829	3.4241	2.7627	2.7030	3.4241	2.7627	2.7030
C2	1.4710		2.4877	1.5316	3.8241	2.0761	1.1083	1.0972	2.7773	2.7189	2.1779	2.1795	2.1663	4.6512	4.1455	4.0974
C3	1.4710	2.4877		3.8241	1.5316	2.0761	2.7773	2.7189	1.1083	1.0972	4.6512	4.1455	4.0974	2.1779	2.1795	2.1663
C4	2.4714	1.5316	3.8241		4.9354	2.6372	2.1720	2.1651	4.1933	4.1189	1.0950	1.0970	1.0937	5.8913	5.0865	5.0193
C5	2.4714	3.8241	1.5316	4.9354		2.6372	4.1933	4.1189	2.1720	2.1651	5.8913	5.0865	5.0193	1.0950	1.0970	1.0937
H6	1.0190	2.0761	2.0761	2.6372	2.6372		2.5523	2.9479	2.5523	2.9479	3.6684	2.5057	2.9101	3.6684	2.5057	2.9101
H7	2.1541	1.1083	2.7773	2.1720	4.1933	2.5523		1.7665	2.6069	3.0993	2.5035	2.5321	3.0803	4.8955	4.4093	4.7078
H8	2.0829	1.0972	2.7189	2.1651	4.1189	2.9479	1.7665		3.0993	2.4878	2.5072	3.0819	2.5112	4.8142	4.6833	4.2898
H9	2.1541	2.7773	1.1083	4.1933	2.1720	2.5523	2.6069	3.0993		1.7665	4.8955	4.4093	4.7078	2.5035	2.5321	3.0803
H10	2.0829	2.7189	1.0972	4.1189	2.1651	2.9479	3.0993	2.4878	1.7665		4.8142	4.6833	4.2898	2.5072	3.0819	2.5112
H11	3.4241	2.1779	4.6512	1.0950	5.8913	3.6684	2.5035	2.5072	4.8955	4.8142		1.7705	1.7803	6.7894	6.0886	6.0150
H12	2.7627	2.1795	4.1455	1.0970	5.0865	2.5057	2.5321	3.0819	4.4093	4.6833	1.7705		1.7745	6.0886	4.9984	5.2395
H13	2.7030	2.1663	4.0974	1.0937	5.0193	2.9101	3.0803	2.5112	4.7078	4.2898	1.7803	1.7745		6.0150	5.2395	4.8622
H14	3.4241	4.6512	2.1779	5.8913	1.0950	3.6684	4.8955	4.8142	2.5035	2.5072	6.7894	6.0886	6.0150		1.7705	1.7803
H15	2.7627	4.1455	2.1795	5.0865	1.0970	2.5057	4.4093	4.6833	2.5321	3.0819	6.0886	4.9984	5.2395	1.7705		1.7745
H16	2.7030	4.0974	2.1663	5.0193	1.0937	2.9101	4.7078	4.2898	3.0803	2.5112	6.0150	5.2395	4.8622	1.7803	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.777	N1	C2	H7	112.503
N1	C2	H8	107.502	N1	C3	C5	110.777
N1	C3	H9	112.503	N1	C3	H10	107.502
C2	N1	C3	115.468	C2	N1	H6	111.692
C2	C4	H11	110.940	C2	C4	H12	110.941
C2	C4	H13	110.092	C3	N1	H6	111.692
C3	C5	H14	110.940	C3	C5	H15	110.941
C3	C5	H16	110.092	C4	C2	H7	109.686
C4	C2	H8	109.793	C5	C3	H8	150.203
C5	C3	H10	109.793	H7	C2	H8	106.444
H9	C3	H10	106.444	H11	C4	H12	107.739
H11	C4	H13	108.856	H12	C4	H13	108.184
H14	C5	H15	107.739	H14	C5	H16	108.856
H15	C5	H16	108.184

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

using model chemistry: B2PLYP/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	-0.594
2	C	-0.086
3	C	-0.086
4	C	-0.415
5	C	-0.415
6	H	0.273
7	H	0.105
8	H	0.140
9	H	0.105
10	H	0.140
11	H	0.134
12	H	0.128
13	H	0.154
14	H	0.134
15	H	0.128
16	H	0.154

	x	y	z	Total
	-0.900	0.347	0.000	0.964
CHELPG
AIM
ESP

	x	y	z
x	6.659	0.137	0.000
y	0.137	7.077	0.000
z	0.000	0.000	8.861

<r²>	190.079
(<r²>)^1/2	13.787

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

using model chemistry: B2PLYP/6-31G

States and conformations

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