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	hartrees
Energy at 0K	-213.602080
Energy at 298.15K
HF Energy	-213.309103
Nuclear repulsion energy	188.684689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3527	0.36
2	A'	3163	3163	37.95
3	A'	3142	3142	55.46
4	A'	3077	3077	57.22
5	A'	3069	3069	5.60
6	A'	2962	2962	147.37
7	A'	1550	1550	0.75
8	A'	1522	1522	1.62
9	A'	1513	1513	10.09
10	A'	1443	1443	3.04
11	A'	1414	1414	0.26
12	A'	1337	1337	3.97
13	A'	1248	1248	1.58
14	A'	1179	1179	12.93
15	A'	1075	1075	5.13
16	A'	915	915	7.72
17	A'	833	833	0.98
18	A'	776	776	69.68
19	A'	428	428	0.27
20	A'	261	261	0.93
21	A'	185	185	0.90
22	A'	112	112	1.00
23	A"	3163	3163	9.07
24	A"	3142	3142	14.25
25	A"	3074	3074	6.15
26	A"	3068	3068	20.89
27	A"	2958	2958	11.52
28	A"	1538	1538	4.55
29	A"	1524	1524	4.54
30	A"	1518	1518	8.15
31	A"	1493	1493	19.95
32	A"	1424	1424	8.61
33	A"	1371	1371	33.80
34	A"	1300	1300	3.39
35	A"	1181	1181	45.25
36	A"	1127	1127	9.90
37	A"	1078	1078	2.19
38	A"	956	956	0.36
39	A"	815	815	0.45
40	A"	427	427	0.39
41	A"	262	262	0.65
42	A"	115	115	0.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.519	1.216
C3	0.017	0.519	-1.216
C4	0.017	-0.373	2.450
C5	0.017	-0.373	-2.450
H6	-0.801	-0.881	0.000
H7	-0.832	1.223	1.264
H8	0.923	1.133	1.207
H9	-0.832	1.223	-1.264
H10	0.923	1.133	-1.207
H11	0.055	0.224	3.363
H12	-0.888	-0.984	2.490
H13	0.876	-1.044	2.433
H14	0.055	0.224	-3.363
H15	-0.888	-0.984	-2.490
H16	0.876	-1.044	-2.433

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4556	1.4556	2.4515	2.4515	1.0149	2.1398	2.0684	2.1398	2.0684	3.4008	2.7415	2.6910	3.4008	2.7415	2.6910
C2	1.4556		2.4325	1.5219	3.7729	2.0270	1.1039	1.0949	2.7142	2.6594	2.1672	2.1683	2.1592	4.5888	4.1008	4.0620
C3	1.4556	2.4325		3.7729	1.5219	2.0270	2.7142	2.6594	1.1039	1.0949	4.5888	4.1008	4.0620	2.1672	2.1683	2.1592
C4	2.4515	1.5219	3.7729		4.8996	2.6325	2.1617	2.1523	4.1300	4.0575	1.0913	1.0933	1.0906	5.8434	5.0594	5.0033
C5	2.4515	3.7729	1.5219	4.8996		2.6325	4.1300	4.0575	2.1617	2.1523	5.8434	5.0594	5.0033	1.0913	1.0933	1.0906
H6	1.0149	2.0270	2.0270	2.6325	2.6325		2.4545	2.9136	2.4545	2.9136	3.6418	2.4939	2.9600	3.6418	2.4939	2.9600
H7	2.1398	1.1039	2.7142	2.1617	4.1300	2.4545		1.7583	2.5275	3.0323	2.4879	2.5255	3.0700	4.8155	4.3551	4.6610
H8	2.0684	1.0949	2.6594	2.1523	4.0575	2.9136	1.7583		3.0323	2.4147	2.4956	3.0677	2.4992	4.7402	4.6300	4.2423
H9	2.1398	2.7142	1.1039	4.1300	2.1617	2.4545	2.5275	3.0323		1.7583	4.8155	4.3551	4.6610	2.4879	2.5255	3.0700
H10	2.0684	2.6594	1.0949	4.0575	2.1523	2.9136	3.0323	2.4147	1.7583		4.7402	4.6300	4.2423	2.4956	3.0677	2.4992
H11	3.4008	2.1672	4.5888	1.0913	5.8434	3.6418	2.4879	2.4956	4.8155	4.7402		1.7634	1.7742	6.7258	6.0504	5.9899
H12	2.7415	2.1683	4.1008	1.0933	5.0594	2.4939	2.5255	3.0677	4.3551	4.6300	1.7634		1.7665	6.0504	4.9805	5.2305
H13	2.6910	2.1592	4.0620	1.0906	5.0033	2.9600	3.0700	2.4992	4.6610	4.2423	1.7742	1.7665		5.9899	5.2305	4.8665
H14	3.4008	4.5888	2.1672	5.8434	1.0913	3.6418	4.8155	4.7402	2.4879	2.4956	6.7258	6.0504	5.9899		1.7634	1.7742
H15	2.7415	4.1008	2.1683	5.0594	1.0933	2.4939	4.3551	4.6300	2.5255	3.0677	6.0504	4.9805	5.2305	1.7634		1.7665
H16	2.6910	4.0620	2.1592	5.0033	1.0906	2.9600	4.6610	4.2423	3.0700	2.4992	5.9899	5.2305	4.8665	1.7742	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.823	N1	C2	H7	112.732
N1	C2	H8	107.543	N1	C3	C5	110.823
N1	C3	H9	112.732	N1	C3	H10	107.543
C2	N1	C3	113.353	C2	N1	H6	108.957
C2	C4	H11	110.976	C2	C4	H12	110.949
C2	C4	H13	110.389	C3	N1	H6	108.957
C3	C5	H14	110.976	C3	C5	H15	110.949
C3	C5	H16	110.389	C4	C2	H7	109.801
C4	C2	H8	109.585	C5	C3	H8	150.919
C5	C3	H10	109.585	H7	C2	H8	106.194
H9	C3	H10	106.194	H11	C4	H12	107.641
H11	C4	H13	108.805	H12	C4	H13	107.975
H14	C5	H15	107.641	H14	C5	H16	108.805
H15	C5	H16	107.975

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

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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