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	hartrees
Energy at 0K	-213.575209
Energy at 298.15K	-213.587885
HF Energy	-213.311455
Nuclear repulsion energy	187.894425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3365	0.20
2	A'	3143	3023	45.28
3	A'	3124	3004	66.72
4	A'	3070	2953	47.35
5	A'	3051	2934	14.66
6	A'	2954	2841	179.76
7	A'	1516	1458	1.55
8	A'	1487	1430	2.60
9	A'	1479	1422	12.82
10	A'	1422	1368	2.59
11	A'	1385	1332	0.61
12	A'	1316	1265	4.43
13	A'	1227	1180	1.41
14	A'	1163	1118	11.43
15	A'	1072	1031	7.64
16	A'	900	865	4.54
17	A'	825	793	1.27
18	A'	764	735	68.63
19	A'	425	409	0.20
20	A'	252	242	1.18
21	A'	186	179	0.84
22	A'	111	107	1.27
23	A"	3143	3023	9.72
24	A"	3123	3004	18.58
25	A"	3068	2951	0.95
26	A"	3050	2933	34.73
27	A"	2950	2838	14.72
28	A"	1506	1448	5.60
29	A"	1499	1442	15.48
30	A"	1484	1428	4.42
31	A"	1469	1413	13.68
32	A"	1400	1346	11.60
33	A"	1346	1295	23.16
34	A"	1280	1231	3.83
35	A"	1167	1122	49.31
36	A"	1111	1068	7.29
37	A"	1066	1026	2.19
38	A"	948	912	0.45
39	A"	805	774	0.41
40	A"	427	410	0.37
41	A"	252	243	0.60
42	A"	114	109	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.284	0.000
C2	0.017	0.518	1.222
C3	0.017	0.518	-1.222
C4	0.017	-0.371	2.461
C5	0.017	-0.371	-2.461
H6	-0.799	-0.895	0.000
H7	-0.841	1.220	1.264
H8	0.928	1.136	1.209
H9	-0.841	1.220	-1.264
H10	0.928	1.136	-1.209
H11	0.037	0.237	3.375
H12	-0.886	-0.998	2.496
H13	0.892	-1.034	2.458
H14	0.037	0.237	-3.375
H15	-0.886	-0.998	-2.496
H16	0.892	-1.034	-2.458

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4621	1.4621	2.4624	2.4624	1.0193	2.1441	2.0758	2.1441	2.0758	3.4153	2.7482	2.7149	3.4153	2.7482	2.7149
C2	1.4621		2.4443	1.5249	3.7889	2.0389	1.1095	1.1005	2.7217	2.6687	2.1715	2.1760	2.1684	4.6060	4.1152	4.0890
C3	1.4621	2.4443		3.7889	1.5249	2.0389	2.7217	2.6687	1.1095	1.1005	4.6060	4.1152	4.0890	2.1715	2.1760	2.1684
C4	2.4624	1.5249	3.7889		4.9217	2.6451	2.1686	2.1605	4.1401	4.0706	1.0982	1.1001	1.0975	5.8677	5.0769	5.0402
C5	2.4624	3.7889	1.5249	4.9217		2.6451	4.1401	4.0706	2.1686	2.1605	5.8677	5.0769	5.0402	1.0982	1.1001	1.0975
H6	1.0193	2.0389	2.0389	2.6451	2.6451		2.4647	2.9274	2.4647	2.9274	3.6568	2.4992	2.9868	3.6568	2.4992	2.9868
H7	2.1441	1.1095	2.7217	2.1686	4.1401	2.4647		1.7712	2.5270	3.0411	2.4894	2.5375	3.0841	4.8224	4.3648	4.6836
H8	2.0758	1.1005	2.6687	2.1605	4.0706	2.9274	1.7712		3.0411	2.4183	2.5088	3.0819	2.5041	4.7560	4.6442	4.2616
H9	2.1441	2.7217	1.1095	4.1401	2.1686	2.4647	2.5270	3.0411		1.7712	4.8224	4.3648	4.6836	2.4894	2.5375	3.0841
H10	2.0758	2.6687	1.1005	4.0706	2.1605	2.9274	3.0411	2.4183	1.7712		4.7560	4.6442	4.2616	2.5088	3.0819	2.5041
H11	3.4153	2.1715	4.6060	1.0982	5.8677	3.6568	2.4894	2.5088	4.8224	4.7560		1.7748	1.7851	6.7504	6.0697	6.0313
H12	2.7482	2.1760	4.1152	1.1001	5.0769	2.4992	2.5375	3.0819	4.3648	4.6442	1.7748		1.7793	6.0697	4.9911	5.2636
H13	2.7149	2.1684	4.0890	1.0975	5.0402	2.9868	3.0841	2.5041	4.6836	4.2616	1.7851	1.7793		6.0313	5.2636	4.9167
H14	3.4153	4.6060	2.1715	5.8677	1.0982	3.6568	4.8224	4.7560	2.4894	2.5088	6.7504	6.0697	6.0313		1.7748	1.7851
H15	2.7482	4.1152	2.1760	5.0769	1.1001	2.4992	4.3648	4.6442	2.5375	3.0819	6.0697	4.9911	5.2636	1.7748		1.7793
H16	2.7149	4.0890	2.1684	5.0402	1.0975	2.9868	4.6836	4.2616	3.0841	2.5041	6.0313	5.2636	4.9167	1.7851	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.034	N1	C2	H7	112.247
N1	C2	H8	107.363	N1	C3	C5	111.034
N1	C3	H9	112.247	N1	C3	H10	107.363
C2	N1	C3	113.419	C2	N1	H6	109.209
C2	C4	H11	110.700	C2	C4	H12	110.954
C2	C4	H13	110.504	C3	N1	H6	109.209
C3	C5	H14	110.700	C3	C5	H15	110.954
C3	C5	H16	110.504	C4	C2	H7	109.808
C4	C2	H8	109.702	C5	C3	H8	151.061
C5	C3	H10	109.702	H7	C2	H8	106.536
H9	C3	H10	106.536	H11	C4	H12	107.675
H11	C4	H13	108.781	H12	C4	H13	108.129
H14	C5	H15	107.675	H14	C5	H16	108.781
H15	C5	H16	108.129

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

using model chemistry: B2PLYP=FULL/aug-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=FULL/aug-cc-pVDZ

States and conformations

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