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	hartrees
Energy at 0K	-213.698368
Energy at 298.15K	-213.710994
HF Energy	-213.698368
Nuclear repulsion energy	187.179523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3589	1.11
2	A'	3179	3179	72.61
3	A'	3155	3155	109.96
4	A'	3092	3092	71.30
5	A'	3062	3062	25.83
6	A'	2965	2965	230.32
7	A'	1562	1562	3.96
8	A'	1537	1537	5.78
9	A'	1531	1531	23.69
10	A'	1462	1462	5.25
11	A'	1441	1441	6.26
12	A'	1332	1332	2.30
13	A'	1249	1249	4.41
14	A'	1188	1188	17.25
15	A'	1098	1098	5.59
16	A'	917	917	3.98
17	A'	851	851	5.69
18	A'	662	662	127.99
19	A'	428	428	1.82
20	A'	250	250	1.72
21	A'	189	189	2.44
22	A'	112	112	2.15
23	A"	3178	3178	17.71
24	A"	3154	3154	29.00
25	A"	3092	3092	0.06
26	A"	3061	3061	46.97
27	A"	2959	2959	18.69
28	A"	1551	1551	2.59
29	A"	1541	1541	1.94
30	A"	1533	1533	13.04
31	A"	1512	1512	27.74
32	A"	1453	1453	31.82
33	A"	1392	1392	10.15
34	A"	1304	1304	5.61
35	A"	1223	1223	53.98
36	A"	1149	1149	7.71
37	A"	1093	1093	5.02
38	A"	973	973	0.00
39	A"	835	835	0.73
40	A"	434	434	0.70
41	A"	251	251	0.67
42	A"	96	96	1.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	-0.254	0.000
C2	0.015	0.531	1.240
C3	0.015	0.531	-1.240
C4	0.015	-0.387	2.467
C5	0.015	-0.387	-2.467
H6	-0.703	-0.976	0.000
H7	-0.846	1.226	1.296
H8	0.921	1.151	1.246
H9	-0.846	1.226	-1.296
H10	0.921	1.151	-1.246
H11	0.050	0.198	3.392
H12	-0.891	-1.005	2.494
H13	0.882	-1.054	2.437
H14	0.050	0.198	-3.392
H15	-0.891	-1.005	-2.494
H16	0.882	-1.054	-2.437

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4676	1.4676	2.4708	2.4708	1.0179	2.1476	2.0850	2.1476	2.0850	3.4223	2.7582	2.7078	3.4223	2.7582	2.7078
C2	1.4676		2.4797	1.5329	3.8191	2.0792	1.1082	1.0974	2.7664	2.7174	2.1781	2.1809	2.1674	4.6440	4.1385	4.0970
C3	1.4676	2.4797		3.8191	1.5329	2.0792	2.7664	2.7174	1.1082	1.0974	4.6440	4.1385	4.0970	2.1781	2.1809	2.1674
C4	2.4708	1.5329	3.8191		4.9345	2.6361	2.1720	2.1625	4.1837	4.1201	1.0950	1.0974	1.0941	5.8886	5.0815	5.0251
C5	2.4708	3.8191	1.5329	4.9345		2.6361	4.1837	4.1201	2.1720	2.1625	5.8886	5.0815	5.0251	1.0950	1.0974	1.0941
H6	1.0179	2.0792	2.0792	2.6361	2.6361		2.5588	2.9515	2.5588	2.9515	3.6676	2.5017	2.9086	3.6676	2.5017	2.9086
H7	2.1476	1.1082	2.7664	2.1720	4.1837	2.5588		1.7694	2.5910	3.0965	2.5012	2.5336	3.0805	4.8820	4.3984	4.7032
H8	2.0850	1.0974	2.7174	2.1625	4.1201	2.9515	1.7694		3.0965	2.4924	2.5040	3.0807	2.5059	4.8144	4.6824	4.2929
H9	2.1476	2.7664	1.1082	4.1837	2.1720	2.5588	2.5910	3.0965		1.7694	4.8820	4.3984	4.7032	2.5012	2.5336	3.0805
H10	2.0850	2.7174	1.0974	4.1201	2.1625	2.9515	3.0965	2.4924	1.7694		4.8144	4.6824	4.2929	2.5040	3.0807	2.5059
H11	3.4223	2.1781	4.6440	1.0950	5.8886	3.6676	2.5012	2.5040	4.8820	4.8144		1.7721	1.7806	6.7841	6.0816	6.0201
H12	2.7582	2.1809	4.1385	1.0974	5.0815	2.5017	2.5336	3.0807	4.3984	4.6824	1.7721		1.7752	6.0816	4.9889	5.2413
H13	2.7078	2.1674	4.0970	1.0941	5.0251	2.9086	3.0805	2.5059	4.7032	4.2929	1.7806	1.7752		6.0201	5.2413	4.8748
H14	3.4223	4.6440	2.1781	5.8886	1.0950	3.6676	4.8820	4.8144	2.5012	2.5040	6.7841	6.0816	6.0201		1.7721	1.7806
H15	2.7582	4.1385	2.1809	5.0815	1.0974	2.5017	4.3984	4.6824	2.5336	3.0807	6.0816	4.9889	5.2413	1.7721		1.7752
H16	2.7078	4.0970	2.1674	5.0251	1.0941	2.9086	4.7032	4.2929	3.0805	2.5059	6.0201	5.2413	4.8748	1.7806	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.848	N1	C2	H7	112.214
N1	C2	H8	107.881	N1	C3	C5	110.848
N1	C3	H9	112.214	N1	C3	H10	107.881
C2	N1	C3	115.297	C2	N1	H6	112.292
C2	C4	H11	110.859	C2	C4	H12	110.934
C2	C4	H13	110.061	C3	N1	H6	112.292
C3	C5	H14	110.859	C3	C5	H15	110.934
C3	C5	H16	110.061	C4	C2	H7	109.602
C4	C2	H8	109.488	C5	C3	H8	150.358
C5	C3	H10	109.488	H7	C2	H8	106.678
H9	C3	H10	106.678	H11	C4	H12	107.857
H11	C4	H13	108.853	H12	C4	H13	108.192
H14	C5	H15	107.857	H14	C5	H16	108.853
H15	C5	H16	108.192

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

using model chemistry: wB97X-D/SDD

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	-0.362
2	C	-0.267
3	C	-0.267
4	C	-0.648
5	C	-0.648
6	H	0.256
7	H	0.165
8	H	0.197
9	H	0.165
10	H	0.197
11	H	0.199
12	H	0.187
13	H	0.220
14	H	0.199
15	H	0.187
16	H	0.220

	x	y	z	Total
	-0.982	0.463	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	6.497	0.161	0.000
y	0.161	6.927	0.000
z	0.000	0.000	8.627

<r²>	189.237
(<r²>)^1/2	13.756

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

using model chemistry: wB97X-D/SDD

States and conformations

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