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	hartrees
Energy at 0K	-213.647985
Energy at 298.15K
HF Energy	-213.361848
Nuclear repulsion energy	188.597536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	0.23
2	A'	3143	3143	47.24
3	A'	3123	3123	69.72
4	A'	3071	3071	51.29
5	A'	3055	3055	12.39
6	A'	2952	2952	178.81
7	A'	1546	1546	1.58
8	A'	1519	1519	3.10
9	A'	1508	1508	13.75
10	A'	1448	1448	3.06
11	A'	1418	1418	1.14
12	A'	1333	1333	4.57
13	A'	1246	1246	1.58
14	A'	1180	1180	13.04
15	A'	1066	1066	6.76
16	A'	912	912	5.69
17	A'	839	839	0.78
18	A'	776	776	83.33
19	A'	427	427	0.24
20	A'	260	260	1.06
21	A'	187	187	0.79
22	A'	110	110	1.39
23	A"	3143	3143	8.71
24	A"	3123	3123	19.36
25	A"	3068	3068	1.88
26	A"	3055	3055	31.20
27	A"	2947	2947	13.94
28	A"	1534	1534	4.30
29	A"	1521	1521	4.62
30	A"	1515	1515	11.89
31	A"	1494	1494	19.52
32	A"	1430	1430	12.10
33	A"	1375	1375	23.96
34	A"	1299	1299	3.94
35	A"	1166	1166	50.04
36	A"	1129	1129	12.45
37	A"	1077	1077	0.73
38	A"	952	952	0.70
39	A"	821	821	0.39
40	A"	431	431	0.45
41	A"	259	259	0.58
42	A"	107	107	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.517	1.220
C3	0.017	0.517	-1.220
C4	0.017	-0.371	2.454
C5	0.017	-0.371	-2.454
H6	-0.789	-0.896	0.000
H7	-0.835	1.214	1.265
H8	0.921	1.131	1.212
H9	-0.835	1.214	-1.265
H10	0.921	1.131	-1.212
H11	0.051	0.229	3.364
H12	-0.886	-0.983	2.495
H13	0.878	-1.038	2.442
H14	0.051	0.229	-3.364
H15	-0.886	-0.983	-2.495
H16	0.878	-1.038	-2.442

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4577	1.4577	2.4560	2.4560	1.0146	2.1351	2.0679	2.1351	2.0679	3.4023	2.7454	2.6985	3.4023	2.7454	2.6985
C2	1.4577		2.4408	1.5204	3.7806	2.0337	1.1021	1.0925	2.7181	2.6662	2.1630	2.1663	2.1573	4.5934	4.1078	4.0715
C3	1.4577	2.4408		3.7806	1.5204	2.0337	2.7181	2.6662	1.1021	1.0925	4.5934	4.1078	4.0715	2.1630	2.1663	2.1573
C4	2.4560	1.5204	3.7806		4.9086	2.6361	2.1577	2.1489	4.1317	4.0637	1.0902	1.0919	1.0892	5.8491	5.0685	5.0164
C5	2.4560	3.7806	1.5204	4.9086		2.6361	4.1317	4.0637	2.1577	2.1489	5.8491	5.0685	5.0164	1.0902	1.0919	1.0892
H6	1.0146	2.0337	2.0337	2.6361	2.6361		2.4602	2.9156	2.4602	2.9156	3.6451	2.4988	2.9609	3.6451	2.4988	2.9609
H7	2.1351	1.1021	2.7181	2.1577	4.1317	2.4602		1.7590	2.5292	3.0370	2.4826	2.5193	3.0655	4.8144	4.3554	4.6639
H8	2.0679	1.0925	2.6662	2.1489	4.0637	2.9156	1.7590		3.0370	2.4235	2.4903	3.0632	2.4944	4.7440	4.6345	4.2498
H9	2.1351	2.7181	1.1021	4.1317	2.1577	2.4602	2.5292	3.0370		1.7590	4.8144	4.3554	4.6639	2.4826	2.5193	3.0655
H10	2.0679	2.6662	1.0925	4.0637	2.1489	2.9156	3.0370	2.4235	1.7590		4.7440	4.6345	4.2498	2.4903	3.0632	2.4944
H11	3.4023	2.1630	4.5934	1.0902	5.8491	3.6451	2.4826	2.4903	4.8144	4.7440		1.7614	1.7715	6.7276	6.0562	6.0002
H12	2.7454	2.1663	4.1078	1.0919	5.0685	2.4988	2.5193	3.0632	4.3554	4.6345	1.7614		1.7659	6.0562	4.9907	5.2438
H13	2.6985	2.1573	4.0715	1.0892	5.0164	2.9609	3.0655	2.4944	4.6639	4.2498	1.7715	1.7659		6.0002	5.2438	4.8850
H14	3.4023	4.5934	2.1630	5.8491	1.0902	3.6451	4.8144	4.7440	2.4826	2.4903	6.7276	6.0562	6.0002		1.7614	1.7715
H15	2.7454	4.1078	2.1663	5.0685	1.0919	2.4988	4.3554	4.6345	2.5193	3.0632	6.0562	4.9907	5.2438	1.7614		1.7659
H16	2.6985	4.0715	2.1573	5.0164	1.0892	2.9609	4.6639	4.2498	3.0655	2.4944	6.0002	5.2438	4.8850	1.7715	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.092	N1	C2	H7	112.301
N1	C2	H8	107.499	N1	C3	C5	111.092
N1	C3	H9	112.301	N1	C3	H10	107.499
C2	N1	C3	113.692	C2	N1	H6	109.377
C2	C4	H11	110.814	C2	C4	H12	110.984
C2	C4	H13	110.424	C3	N1	H6	109.377
C3	C5	H14	110.814	C3	C5	H15	110.984
C3	C5	H16	110.424	C4	C2	H7	109.694
C4	C2	H8	109.559	C5	C3	H8	151.024
C5	C3	H10	109.559	H7	C2	H8	106.543
H9	C3	H10	106.543	H11	C4	H12	107.647
H11	C4	H13	108.748	H12	C4	H13	108.124
H14	C5	H15	107.647	H14	C5	H16	108.748
H15	C5	H16	108.124

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

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