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	hartrees
Energy at 0K	-213.573589
Energy at 298.15K	-213.565595
HF Energy	-213.796142
Nuclear repulsion energy	187.895003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3324	2.78
2	A'	3132	3007	51.12
3	A'	3109	2986	72.82
4	A'	3053	2931	71.02
5	A'	3045	2924	5.64
6	A'	2926	2809	182.48
7	A'	1559	1498	0.28
8	A'	1531	1470	2.18
9	A'	1521	1461	11.32
10	A'	1453	1395	2.68
11	A'	1421	1365	0.07
12	A'	1335	1282	3.48
13	A'	1248	1198	1.60
14	A'	1177	1130	13.66
15	A'	1061	1019	5.27
16	A'	915	878	9.22
17	A'	835	802	0.93
18	A'	780	749	78.62
19	A'	426	409	0.24
20	A'	260	249	1.07
21	A'	187	180	0.94
22	A'	112	108	1.19
23	A"	3131	3007	11.29
24	A"	3109	2986	20.09
25	A"	3049	2928	11.65
26	A"	3043	2923	18.94
27	A"	2918	2803	14.17
28	A"	1547	1486	4.95
29	A"	1533	1472	6.22
30	A"	1527	1466	9.38
31	A"	1503	1443	19.70
32	A"	1438	1381	9.73
33	A"	1375	1321	39.19
34	A"	1299	1247	4.10
35	A"	1167	1120	48.17
36	A"	1125	1081	14.19
37	A"	1075	1032	1.44
38	A"	949	911	0.52
39	A"	819	786	0.40
40	A"	428	411	0.41
41	A"	262	251	0.69
42	A"	120	116	1.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.519	1.223
C3	0.017	0.519	-1.223
C4	0.017	-0.374	2.462
C5	0.017	-0.374	-2.462
H6	-0.806	-0.883	0.000
H7	-0.834	1.228	1.273
H8	0.927	1.135	1.215
H9	-0.834	1.228	-1.273
H10	0.927	1.135	-1.215
H11	0.058	0.227	3.377
H12	-0.893	-0.986	2.508
H13	0.878	-1.051	2.447
H14	0.058	0.227	-3.377
H15	-0.893	-0.986	-2.508
H16	0.878	-1.051	-2.447

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4607	1.4607	2.4637	2.4637	1.0205	2.1490	2.0750	2.1490	2.0750	3.4152	2.7603	2.7057	3.4152	2.7603	2.7057
C2	1.4607		2.4460	1.5271	3.7915	2.0342	1.1087	1.0985	2.7310	2.6744	2.1743	2.1785	2.1683	4.6097	4.1252	4.0830
C3	1.4607	2.4460		3.7915	1.5271	2.0342	2.7310	2.6744	1.1087	1.0985	4.6097	4.1252	4.0830	2.1743	2.1785	2.1683
C4	2.4637	1.5271	3.7915		4.9237	2.6452	2.1685	2.1582	4.1523	4.0775	1.0956	1.0977	1.0948	5.8700	5.0899	5.0291
C5	2.4637	3.7915	1.5271	4.9237		2.6452	4.1523	4.0775	2.1685	2.1582	5.8700	5.0899	5.0291	1.0956	1.0977	1.0948
H6	1.0205	2.0342	2.0342	2.6452	2.6452		2.4648	2.9241	2.4648	2.9241	3.6583	2.5121	2.9749	3.6583	2.5121	2.9749
H7	2.1490	1.1087	2.7310	2.1685	4.1523	2.4648		1.7638	2.5467	3.0498	2.4949	2.5359	3.0818	4.8400	4.3826	4.6860
H8	2.0750	1.0985	2.6744	2.1582	4.0775	2.9241	1.7638		3.0498	2.4308	2.5004	3.0793	2.5092	4.7614	4.6559	4.2650
H9	2.1490	2.7310	1.1087	4.1523	2.1685	2.4648	2.5467	3.0498		1.7638	4.8400	4.3826	4.6860	2.4949	2.5359	3.0818
H10	2.0750	2.6744	1.0985	4.0775	2.1582	2.9241	3.0498	2.4308	1.7638		4.7614	4.6559	4.2650	2.5004	3.0793	2.5092
H11	3.4152	2.1743	4.6097	1.0956	5.8700	3.6583	2.4949	2.5004	4.8400	4.7614		1.7694	1.7801	6.7544	6.0841	6.0183
H12	2.7603	2.1785	4.1252	1.0977	5.0899	2.5121	2.5359	3.0793	4.3826	4.6559	1.7694		1.7727	6.0841	5.0169	5.2623
H13	2.7057	2.1683	4.0830	1.0948	5.0291	2.9749	3.0818	2.5092	4.6860	4.2650	1.7801	1.7727		6.0183	5.2623	4.8933
H14	3.4152	4.6097	2.1743	5.8700	1.0956	3.6583	4.8400	4.7614	2.4949	2.5004	6.7544	6.0841	6.0183		1.7694	1.7801
H15	2.7603	4.1252	2.1785	5.0899	1.0977	2.5121	4.3826	4.6559	2.5359	3.0793	6.0841	5.0169	5.2623	1.7694		1.7727
H16	2.7057	4.0830	2.1683	5.0291	1.0948	2.9749	4.6860	4.2650	3.0818	2.5092	6.0183	5.2623	4.8933	1.7801	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.060	N1	C2	H7	112.850
N1	C2	H8	107.472	N1	C3	C5	111.060
N1	C3	H9	112.850	N1	C3	H10	107.472
C2	N1	C3	113.661	C2	N1	H6	108.794
C2	C4	H11	110.849	C2	C4	H12	111.116
C2	C4	H13	110.560	C3	N1	H6	108.794
C3	C5	H14	110.849	C3	C5	H15	111.116
C3	C5	H16	110.560	C4	C2	H7	109.590
C4	C2	H8	109.552	C5	C3	H8	151.402
C5	C3	H10	109.552	H7	C2	H8	106.141
H9	C3	H10	106.141	H11	C4	H12	107.560
H11	C4	H13	108.711	H12	C4	H13	107.930
H14	C5	H15	107.560	H14	C5	H16	108.711
H15	C5	H16	107.930

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

using model chemistry: G3B3

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	-0.542
2	C	-0.106
3	C	-0.106
4	C	-0.449
5	C	-0.449
6	H	0.285
7	H	0.107
8	H	0.138
9	H	0.107
10	H	0.138
11	H	0.142
12	H	0.137
13	H	0.159
14	H	0.142
15	H	0.137
16	H	0.159

	x	y	z	Total
	-0.805	0.363	0.000	0.883
CHELPG
AIM
ESP

<r²>	188.210
(<r²>)^1/2	13.719

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

using model chemistry: G3B3

States and conformations

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