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	hartrees
Energy at 0K	-213.376998
Energy at 298.15K
HF Energy	-213.215208
Nuclear repulsion energy	187.084216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3510	2.10
2	A'	3159	3159	53.25
3	A'	3134	3134	75.89
4	A'	3077	3077	61.16
5	A'	3061	3061	15.42
6	A'	2940	2940	193.50
7	A'	1595	1595	0.27
8	A'	1566	1566	3.01
9	A'	1555	1555	14.13
10	A'	1474	1474	4.73
11	A'	1460	1460	0.02
12	A'	1343	1343	1.94
13	A'	1271	1271	3.12
14	A'	1196	1196	10.77
15	A'	1076	1076	4.09
16	A'	917	917	3.08
17	A'	857	857	1.85
18	A'	691	691	119.73
19	A'	429	429	0.76
20	A'	259	259	1.38
21	A'	186	186	1.70
22	A'	102	102	1.79
23	A"	3159	3159	10.28
24	A"	3134	3134	22.77
25	A"	3074	3074	1.27
26	A"	3060	3060	30.69
27	A"	2934	2934	14.88
28	A"	1584	1584	2.49
29	A"	1566	1566	0.46
30	A"	1560	1560	10.67
31	A"	1530	1530	18.78
32	A"	1471	1471	12.03
33	A"	1404	1404	31.82
34	A"	1324	1324	4.69
35	A"	1182	1182	44.95
36	A"	1161	1161	24.35
37	A"	1098	1098	1.11
38	A"	967	967	0.77
39	A"	847	847	0.37
40	A"	434	434	0.53
41	A"	259	259	0.77
42	A"	110	110	1.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	-0.253	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	-0.719	-0.960	0.000
H7	-0.842	1.232	1.304
H8	0.922	1.150	1.244
H9	-0.842	1.232	-1.304
H10	0.922	1.150	-1.244
H11	0.059	0.192	3.395
H12	-0.895	-1.000	2.498
H13	0.877	-1.062	2.432
H14	0.059	0.192	-3.395
H15	-0.895	-1.000	-2.498
H16	0.877	-1.062	-2.432

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4708	1.4708	2.4713	2.4713	1.0190	2.1539	2.0828	2.1539	2.0828	3.4239	2.7621	2.7034	3.4239	2.7621	2.7034
C2	1.4708		2.4876	1.5315	3.8238	2.0762	1.1082	1.0971	2.7773	2.7189	2.1779	2.1794	2.1663	4.6509	4.1449	4.0975
C3	1.4708	2.4876		3.8238	1.5315	2.0762	2.7773	2.7189	1.1082	1.0971	4.6509	4.1449	4.0975	2.1779	2.1794	2.1663
C4	2.4713	1.5315	3.8238		4.9350	2.6370	2.1718	2.1649	4.1932	4.1189	1.0950	1.0970	1.0937	5.8909	5.0856	5.0195
C5	2.4713	3.8238	1.5315	4.9350		2.6370	4.1932	4.1189	2.1718	2.1649	5.8909	5.0856	5.0195	1.0950	1.0970	1.0937
H6	1.0190	2.0762	2.0762	2.6370	2.6370		2.5527	2.9478	2.5527	2.9478	3.6680	2.5050	2.9103	3.6680	2.5050	2.9103
H7	2.1539	1.1082	2.7773	2.1718	4.1932	2.5527		1.7664	2.6071	3.0994	2.5029	2.5322	3.0801	4.8953	4.4090	4.7080
H8	2.0828	1.0971	2.7189	2.1649	4.1189	2.9478	1.7664		3.0994	2.4880	2.5074	3.0818	2.5108	4.8143	4.6829	4.2899
H9	2.1539	2.7773	1.1082	4.1932	2.1718	2.5527	2.6071	3.0994		1.7664	4.8953	4.4090	4.7080	2.5029	2.5322	3.0801
H10	2.0828	2.7189	1.0971	4.1189	2.1649	2.9478	3.0994	2.4880	1.7664		4.8143	4.6829	4.2899	2.5074	3.0818	2.5108
H11	3.4239	2.1779	4.6509	1.0950	5.8909	3.6680	2.5029	2.5074	4.8953	4.8143		1.7704	1.7802	6.7891	6.0876	6.0153
H12	2.7621	2.1794	4.1449	1.0970	5.0856	2.5050	2.5322	3.0818	4.4090	4.6829	1.7704		1.7744	6.0876	4.9969	5.2392
H13	2.7034	2.1663	4.0975	1.0937	5.0195	2.9103	3.0801	2.5108	4.7080	4.2899	1.7802	1.7744		6.0153	5.2392	4.8630
H14	3.4239	4.6509	2.1779	5.8909	1.0950	3.6680	4.8953	4.8143	2.5029	2.5074	6.7891	6.0876	6.0153		1.7704	1.7802
H15	2.7621	4.1449	2.1794	5.0856	1.0970	2.5050	4.4090	4.6829	2.5322	3.0818	6.0876	4.9969	5.2392	1.7704		1.7744
H16	2.7034	4.0975	2.1663	5.0195	1.0937	2.9103	4.7080	4.2899	3.0801	2.5108	6.0153	5.2392	4.8630	1.7802	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.780	N1	C2	H7	112.506
N1	C2	H8	107.508	N1	C3	C5	110.780
N1	C3	H9	112.506	N1	C3	H10	107.508
C2	N1	C3	115.481	C2	N1	H6	111.712
C2	C4	H11	110.940	C2	C4	H12	110.942
C2	C4	H13	110.097	C3	N1	H6	111.712
C3	C5	H14	110.940	C3	C5	H15	110.942
C3	C5	H16	110.097	C4	C2	H7	109.678
C4	C2	H8	109.790	C5	C3	H8	150.202
C5	C3	H10	109.790	H7	C2	H8	106.444
H9	C3	H10	106.444	H11	C4	H12	107.736
H11	C4	H13	108.853	H12	C4	H13	108.185
H14	C5	H15	107.736	H14	C5	H16	108.853
H15	C5	H16	108.185

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for NH(C2H5)2 (diethylamine)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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