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	hartrees
Energy at 0K	-213.547880
Energy at 298.15K	-213.560625
HF Energy	-213.296152
Nuclear repulsion energy	188.036674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3341	0.89
2	A'	3156	3025	40.32
3	A'	3135	3004	64.74
4	A'	3069	2941	58.95
5	A'	3058	2931	14.52
6	A'	2946	2824	181.82
7	A'	1522	1459	0.57
8	A'	1492	1430	2.21
9	A'	1480	1418	12.50
10	A'	1432	1373	2.51
11	A'	1392	1334	0.23
12	A'	1323	1268	4.30
13	A'	1238	1187	1.20
14	A'	1170	1122	13.40
15	A'	1077	1032	7.16
16	A'	915	877	8.53
17	A'	831	797	1.55
18	A'	797	764	64.91
19	A'	429	411	0.22
20	A'	269	258	0.61
21	A'	186	178	0.62
22	A'	112	108	0.97
23	A"	3156	3025	11.52
24	A"	3134	3004	14.69
25	A"	3066	2939	1.10
26	A"	3057	2930	31.54
27	A"	2941	2819	12.64
28	A"	1513	1450	20.62
29	A"	1503	1441	6.50
30	A"	1489	1427	5.63
31	A"	1473	1412	5.94
32	A"	1407	1349	11.46
33	A"	1356	1299	39.54
34	A"	1285	1231	3.50
35	A"	1181	1132	45.10
36	A"	1115	1069	7.74
37	A"	1073	1028	3.15
38	A"	957	917	0.45
39	A"	814	780	0.29
40	A"	427	409	0.55
41	A"	268	257	0.76
42	A"	116	111	1.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.283	0.000
C2	0.018	0.519	1.219
C3	0.018	0.519	-1.219
C4	0.018	-0.374	2.454
C5	0.018	-0.374	-2.454
H6	-0.820	-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	0.073	0.225	3.375
H12	-0.903	-0.978	2.504
H13	0.874	-1.063	2.426
H14	0.073	0.225	-3.375
H15	-0.903	-0.978	-2.504
H16	0.874	-1.063	-2.426

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4587	1.4587	2.4555	2.4555	1.0227	2.1518	2.0781	2.1518	2.0781	3.4138	2.7572	2.6886	3.4138	2.7572	2.6886
C2	1.4587		2.4373	1.5238	3.7793	2.0284	1.1134	1.1037	2.7242	2.6678	2.1773	2.1776	2.1666	4.6037	4.1169	4.0646
C3	1.4587	2.4373		3.7793	1.5238	2.0284	2.7242	2.6678	1.1134	1.1037	4.6037	4.1169	4.0646	2.1773	2.1776	2.1666
C4	2.4555	1.5238	3.7793		4.9077	2.6399	2.1704	2.1603	4.1422	4.0675	1.1003	1.1026	1.0998	5.8601	5.0789	5.0024
C5	2.4555	3.7793	1.5238	4.9077		2.6399	4.1422	4.0675	2.1704	2.1603	5.8601	5.0789	5.0024	1.1003	1.1026	1.0998
H6	1.0227	2.0284	2.0284	2.6399	2.6399		2.4536	2.9261	2.4536	2.9261	3.6590	2.5080	2.9655	3.6590	2.5080	2.9655
H7	2.1518	1.1134	2.7242	2.1704	4.1422	2.4536		1.7711	2.5363	3.0455	2.5059	2.5326	3.0872	4.8375	4.3723	4.6732
H8	2.0781	1.1037	2.6678	2.1603	4.0675	2.9261	1.7711		3.0455	2.4202	2.5017	3.0852	2.5158	4.7536	4.6519	4.2513
H9	2.1518	2.7242	1.1134	4.1422	2.1704	2.4536	2.5363	3.0455		1.7711	4.8375	4.3723	4.6732	2.5059	2.5326	3.0872
H10	2.0781	2.6678	1.1037	4.0675	2.1603	2.9261	3.0455	2.4202	1.7711		4.7536	4.6519	4.2513	2.5017	3.0852	2.5158
H11	3.4138	2.1773	4.6037	1.1003	5.8601	3.6590	2.5059	2.5017	4.8375	4.7536		1.7775	1.7894	6.7506	6.0803	5.9966
H12	2.7572	2.1776	4.1169	1.1026	5.0789	2.5080	2.5326	3.0852	4.3723	4.6519	1.7775		1.7804	6.0803	5.0084	5.2415
H13	2.6886	2.1666	4.0646	1.0998	5.0024	2.9655	3.0872	2.5158	4.6732	4.2513	1.7894	1.7804		5.9966	5.2415	4.8525
H14	3.4138	4.6037	2.1773	5.8601	1.1003	3.6590	4.8375	4.7536	2.5059	2.5017	6.7506	6.0803	5.9966		1.7775	1.7894
H15	2.7572	4.1169	2.1776	5.0789	1.1026	2.5080	4.3723	4.6519	2.5326	3.0852	6.0803	5.0084	5.2415	1.7775		1.7804
H16	2.6886	4.0646	2.1666	5.0024	1.0998	2.9655	4.6732	4.2513	3.0872	2.5158	5.9966	5.2415	4.8525	1.7894	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.813	N1	C2	H7	112.875
N1	C2	H8	107.580	N1	C3	C5	110.813
N1	C3	H9	112.875	N1	C3	H10	107.580
C2	N1	C3	113.319	C2	N1	H6	108.370
C2	C4	H11	111.115	C2	C4	H12	110.998
C2	C4	H13	110.300	C3	N1	H6	108.370
C3	C5	H14	111.115	C3	C5	H15	110.998
C3	C5	H16	110.300	C4	C2	H7	109.790
C4	C2	H8	109.571	C5	C3	H8	150.922
C5	C3	H10	109.571	H7	C2	H8	106.042
H9	C3	H10	106.042	H11	C4	H12	107.587
H11	C4	H13	108.852	H12	C4	H13	107.879
H14	C5	H15	107.587	H14	C5	H16	108.852
H15	C5	H16	107.879

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

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

States and conformations

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