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	hartrees
Energy at 0K	-213.701897
Energy at 298.15K	-213.714593
HF Energy	-213.369602
Nuclear repulsion energy	188.880313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3368	0.08
2	A'	3131	3004	42.48
3	A'	3112	2986	60.98
4	A'	3059	2934	52.06
5	A'	3050	2926	7.55
6	A'	2946	2826	172.10
7	A'	1540	1477	1.94
8	A'	1515	1454	2.59
9	A'	1507	1446	13.24
10	A'	1437	1379	3.08
11	A'	1411	1353	0.55
12	A'	1330	1276	4.13
13	A'	1239	1189	1.73
14	A'	1175	1127	11.77
15	A'	1067	1024	7.25
16	A'	906	869	3.98
17	A'	832	799	1.04
18	A'	756	725	71.59
19	A'	425	408	0.21
20	A'	252	242	1.18
21	A'	186	178	0.90
22	A'	111	106	1.27
23	A"	3131	3004	8.48
24	A"	3112	2986	18.45
25	A"	3057	2933	4.81
26	A"	3049	2925	27.36
27	A"	2943	2823	14.47
28	A"	1529	1467	1.63
29	A"	1518	1457	6.24
30	A"	1511	1450	7.56
31	A"	1489	1428	22.11
32	A"	1421	1364	9.84
33	A"	1368	1313	23.47
34	A"	1299	1246	3.67
35	A"	1165	1118	52.14
36	A"	1124	1078	10.58
37	A"	1075	1031	0.99
38	A"	950	911	0.55
39	A"	814	781	0.48
40	A"	429	411	0.34
41	A"	253	243	0.56
42	A"	114	109	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.516	1.218
C3	0.017	0.516	-1.218
C4	0.017	-0.370	2.451
C5	0.017	-0.370	-2.451
H6	-0.784	-0.900	0.000
H7	-0.834	1.212	1.260
H8	0.919	1.130	1.208
H9	-0.834	1.212	-1.260
H10	0.919	1.130	-1.208
H11	0.036	0.230	3.359
H12	-0.878	-0.992	2.483
H13	0.884	-1.027	2.447
H14	0.036	0.230	-3.359
H15	-0.878	-0.992	-2.483
H16	0.884	-1.027	-2.447

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4556	1.4556	2.4523	2.4523	1.0131	2.1308	2.0646	2.1308	2.0646	3.3975	2.7341	2.7016	3.3975	2.7341	2.7016
C2	1.4556		2.4367	1.5179	3.7746	2.0329	1.1004	1.0913	2.7114	2.6604	2.1597	2.1625	2.1548	4.5862	4.0963	4.0706
C3	1.4556	2.4367		3.7746	1.5179	2.0329	2.7114	2.6604	1.1004	1.0913	4.5862	4.0963	4.0706	2.1597	2.1625	2.1548
C4	2.4523	1.5179	3.7746		4.9014	2.6323	2.1555	2.1470	4.1229	4.0559	1.0887	1.0905	1.0879	5.8405	5.0531	5.0173
C5	2.4523	3.7746	1.5179	4.9014		2.6323	4.1229	4.0559	2.1555	2.1470	5.8405	5.0531	5.0173	1.0887	1.0905	1.0879
H6	1.0131	2.0329	2.0329	2.6323	2.6323		2.4605	2.9127	2.4605	2.9127	3.6377	2.4869	2.9645	3.6377	2.4869	2.9645
H7	2.1308	1.1004	2.7114	2.1555	4.1229	2.4605		1.7558	2.5201	3.0284	2.4755	2.5216	3.0621	4.8018	4.3446	4.6596
H8	2.0646	1.0913	2.6604	2.1470	4.0559	2.9127	1.7558		3.0284	2.4158	2.4933	3.0597	2.4882	4.7377	4.6217	4.2444
H9	2.1308	2.7114	1.1004	4.1229	2.1555	2.4605	2.5201	3.0284		1.7558	4.8018	4.3446	4.6596	2.4755	2.5216	3.0621
H10	2.0646	2.6604	1.0913	4.0559	2.1470	2.9127	3.0284	2.4158	1.7558		4.7377	4.6217	4.2444	2.4933	3.0597	2.4882
H11	3.3975	2.1597	4.5862	1.0887	5.8405	3.6377	2.4755	2.4933	4.8018	4.7377		1.7596	1.7691	6.7178	6.0385	6.0009
H12	2.7341	2.1625	4.0963	1.0905	5.0531	2.4869	2.5216	3.0597	4.3446	4.6217	1.7596		1.7630	6.0385	4.9669	5.2363
H13	2.7016	2.1548	4.0706	1.0879	5.0173	2.9645	3.0621	2.4882	4.6596	4.2444	1.7691	1.7630		6.0009	5.2363	4.8945
H14	3.3975	4.5862	2.1597	5.8405	1.0887	3.6377	4.8018	4.7377	2.4755	2.4933	6.7178	6.0385	6.0009		1.7596	1.7691
H15	2.7341	4.0963	2.1625	5.0531	1.0905	2.4869	4.3446	4.6217	2.5216	3.0597	6.0385	4.9669	5.2363	1.7596		1.7630
H16	2.7016	4.0706	2.1548	5.0173	1.0879	2.9645	4.6596	4.2444	3.0621	2.4882	6.0009	5.2363	4.8945	1.7691	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.107	N1	C2	H7	112.205
N1	C2	H8	107.453	N1	C3	C5	111.107
N1	C3	H9	112.205	N1	C3	H10	107.453
C2	N1	C3	113.657	C2	N1	H6	109.568
C2	C4	H11	110.822	C2	C4	H12	110.943
C2	C4	H13	110.483	C3	N1	H6	109.568
C3	C5	H14	110.822	C3	C5	H15	110.943
C3	C5	H16	110.483	C4	C2	H7	109.793
C4	C2	H8	109.656	C5	C3	H8	151.070
C5	C3	H10	109.656	H7	C2	H8	106.472
H9	C3	H10	106.472	H11	C4	H12	107.693
H11	C4	H13	108.739	H12	C4	H13	108.060
H14	C5	H15	107.693	H14	C5	H16	108.739
H15	C5	H16	108.060

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

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

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-pVTZ

States and conformations

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