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	hartrees
Energy at 0K	-213.547872
Energy at 298.15K
HF Energy	-213.296139
Nuclear repulsion energy	188.015534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3340	0.90
2	A'	3155	3023	40.51
3	A'	3134	3003	64.84
4	A'	3068	2940	58.61
5	A'	3057	2929	14.58
6	A'	2946	2823	181.57
7	A'	1522	1458	0.59
8	A'	1492	1430	2.19
9	A'	1479	1417	12.49
10	A'	1432	1372	2.52
11	A'	1391	1333	0.24
12	A'	1323	1268	4.34
13	A'	1238	1186	1.19
14	A'	1170	1121	13.34
15	A'	1077	1032	7.19
16	A'	915	876	8.52
17	A'	830	796	1.63
18	A'	797	764	64.76
19	A'	429	411	0.22
20	A'	269	258	0.61
21	A'	186	178	0.61
22	A'	112	107	0.97
23	A"	3155	3023	11.33
24	A"	3134	3003	14.69
25	A"	3066	2937	1.07
26	A"	3056	2929	31.72
27	A"	2941	2818	12.59
28	A"	1513	1449	19.64
29	A"	1502	1439	6.96
30	A"	1489	1426	5.96
31	A"	1473	1411	6.10
32	A"	1406	1348	11.48
33	A"	1355	1299	39.49
34	A"	1285	1231	3.49
35	A"	1181	1131	45.14
36	A"	1115	1068	7.65
37	A"	1073	1028	3.21
38	A"	957	917	0.46
39	A"	812	779	0.29
40	A"	427	409	0.56
41	A"	268	257	0.76
42	A"	112	108	1.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.284	0.000
C2	0.018	0.519	1.219
C3	0.018	0.519	-1.219
C4	0.018	-0.373	2.455
C5	0.018	-0.373	-2.455
H6	-0.821	-0.869	0.000
H7	-0.837	1.231	1.268
H8	0.931	1.138	1.210
H9	-0.837	1.231	-1.268
H10	0.931	1.138	-1.210
H11	0.072	0.226	3.376
H12	-0.903	-0.978	2.505
H13	0.874	-1.063	2.428
H14	0.072	0.226	-3.376
H15	-0.903	-0.978	-2.505
H16	0.874	-1.063	-2.428

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4591	1.4591	2.4562	2.4562	1.0227	2.1520	2.0781	2.1520	2.0781	3.4145	2.7578	2.6895	3.4145	2.7578	2.6895
C2	1.4591		2.4376	1.5238	3.7800	2.0284	1.1134	1.1036	2.7241	2.6676	2.1775	2.1775	2.1667	4.6043	4.1176	4.0657
C3	1.4591	2.4376		3.7800	1.5238	2.0284	2.7241	2.6676	1.1134	1.1036	4.6043	4.1176	4.0657	2.1775	2.1775	2.1667
C4	2.4562	1.5238	3.7800		4.9091	2.6408	2.1704	2.1601	4.1424	4.0675	1.1003	1.1026	1.0998	5.8613	5.0805	5.0044
C5	2.4562	3.7800	1.5238	4.9091		2.6408	4.1424	4.0675	2.1704	2.1601	5.8613	5.0805	5.0044	1.1003	1.1026	1.0998
H6	1.0227	2.0284	2.0284	2.6408	2.6408		2.4533	2.9259	2.4533	2.9259	3.6598	2.5089	2.9670	3.6598	2.5089	2.9670
H7	2.1520	1.1134	2.7241	2.1704	4.1424	2.4533		1.7711	2.5358	3.0451	2.5059	2.5328	3.0873	4.8374	4.3727	4.6737
H8	2.0781	1.1036	2.6676	2.1601	4.0675	2.9259	1.7711		3.0451	2.4197	2.5020	3.0851	2.5155	4.7536	4.6520	4.2516
H9	2.1520	2.7241	1.1134	4.1424	2.1704	2.4533	2.5358	3.0451		1.7711	4.8374	4.3727	4.6737	2.5059	2.5328	3.0873
H10	2.0781	2.6676	1.1036	4.0675	2.1601	2.9259	3.0451	2.4197	1.7711		4.7536	4.6520	4.2516	2.5020	3.0851	2.5155
H11	3.4145	2.1775	4.6043	1.1003	5.8613	3.6598	2.5059	2.5020	4.8374	4.7536		1.7774	1.7895	6.7517	6.0817	5.9986
H12	2.7578	2.1775	4.1176	1.1026	5.0805	2.5089	2.5328	3.0851	4.3727	4.6520	1.7774		1.7804	6.0817	5.0103	5.2436
H13	2.6895	2.1667	4.0657	1.0998	5.0044	2.9670	3.0873	2.5155	4.6737	4.2516	1.7895	1.7804		5.9986	5.2436	4.8552
H14	3.4145	4.6043	2.1775	5.8613	1.1003	3.6598	4.8374	4.7536	2.5059	2.5020	6.7517	6.0817	5.9986		1.7774	1.7895
H15	2.7578	4.1176	2.1775	5.0805	1.1026	2.5089	4.3727	4.6520	2.5328	3.0851	6.0817	5.0103	5.2436	1.7774		1.7804
H16	2.6895	4.0657	2.1667	5.0044	1.0998	2.9670	4.6737	4.2516	3.0873	2.5155	5.9986	5.2436	4.8552	1.7895	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.841	N1	C2	H7	112.867
N1	C2	H8	107.558	N1	C3	C5	110.841
N1	C3	H9	112.867	N1	C3	H10	107.558
C2	N1	C3	113.303	C2	N1	H6	108.347
C2	C4	H11	111.127	C2	C4	H12	110.996
C2	C4	H13	110.303	C3	N1	H6	108.347
C3	C5	H14	111.127	C3	C5	H15	110.996
C3	C5	H16	110.303	C4	C2	H7	109.794
C4	C2	H8	109.565	C5	C3	H8	150.942
C5	C3	H10	109.565	H7	C2	H8	106.044
H9	C3	H10	106.044	H11	C4	H12	107.578
H11	C4	H13	108.849	H12	C4	H13	107.878
H14	C5	H15	107.578	H14	C5	H16	108.849
H15	C5	H16	107.878

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

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