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	hartrees
Energy at 0K	-213.890103
Energy at 298.15K	-213.902688
HF Energy	-213.890103
Nuclear repulsion energy	188.267158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3349	0.68
2	A'	3102	2994	50.81
3	A'	3084	2976	72.64
4	A'	3029	2924	57.95
5	A'	3022	2916	7.79
6	A'	2909	2807	188.47
7	A'	1531	1478	1.38
8	A'	1508	1456	2.22
9	A'	1500	1447	12.07
10	A'	1423	1374	3.38
11	A'	1399	1350	0.03
12	A'	1314	1268	4.28
13	A'	1229	1186	1.47
14	A'	1160	1120	11.23
15	A'	1047	1011	7.05
16	A'	893	862	5.01
17	A'	816	787	0.78
18	A'	748	721	70.16
19	A'	412	398	0.17
20	A'	245	236	1.08
21	A'	176	170	0.80
22	A'	104	100	1.11
23	A"	3102	2994	10.82
24	A"	3083	2976	20.79
25	A"	3028	2923	6.74
26	A"	3021	2916	30.23
27	A"	2905	2804	16.70
28	A"	1521	1468	1.81
29	A"	1508	1455	2.54
30	A"	1504	1451	7.87
31	A"	1476	1424	22.75
32	A"	1412	1363	6.66
33	A"	1351	1304	28.86
34	A"	1284	1239	3.73
35	A"	1142	1103	53.49
36	A"	1108	1070	15.75
37	A"	1060	1023	0.61
38	A"	936	903	0.69
39	A"	799	771	0.44
40	A"	411	397	0.40
41	A"	244	236	0.60
42	A"	116	112	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.519	1.222
C3	0.017	0.519	-1.222
C4	0.017	-0.372	2.458
C5	0.017	-0.372	-2.458
H6	-0.790	-0.899	0.000
H7	-0.836	1.218	1.266
H8	0.923	1.133	1.210
H9	-0.836	1.218	-1.266
H10	0.923	1.133	-1.210
H11	0.039	0.230	3.369
H12	-0.882	-0.994	2.492
H13	0.886	-1.033	2.454
H14	0.039	0.230	-3.369
H15	-0.882	-0.994	-2.492
H16	0.886	-1.033	-2.454

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4608	1.4608	2.4595	2.4595	1.0164	2.1399	2.0699	2.1399	2.0699	3.4074	2.7437	2.7094	3.4074	2.7437	2.7094
C2	1.4608		2.4448	1.5229	3.7864	2.0384	1.1042	1.0947	2.7220	2.6671	2.1657	2.1699	2.1629	4.6002	4.1103	4.0837
C3	1.4608	2.4448		3.7864	1.5229	2.0384	2.7220	2.6671	1.1042	1.0947	4.6002	4.1103	4.0837	2.1657	2.1699	2.1629
C4	2.4595	1.5229	3.7864		4.9156	2.6401	2.1627	2.1548	4.1380	4.0665	1.0922	1.0941	1.0914	5.8576	5.0693	5.0315
C5	2.4595	3.7864	1.5229	4.9156		2.6401	4.1380	4.0665	2.1627	2.1548	5.8576	5.0693	5.0315	1.0922	1.0941	1.0914
H6	1.0164	2.0384	2.0384	2.6401	2.6401		2.4671	2.9201	2.4671	2.9201	3.6483	2.4957	2.9745	3.6483	2.4957	2.9745
H7	2.1399	1.1042	2.7220	2.1627	4.1380	2.4671		1.7618	2.5319	3.0381	2.4825	2.5297	3.0730	4.8189	4.3611	4.6765
H8	2.0699	1.0947	2.6671	2.1548	4.0665	2.9201	1.7618		3.0381	2.4195	2.5016	3.0704	2.4983	4.7497	4.6354	4.2563
H9	2.1399	2.7220	1.1042	4.1380	2.1627	2.4671	2.5319	3.0381		1.7618	4.8189	4.3611	4.6765	2.4825	2.5297	3.0730
H10	2.0699	2.6671	1.0947	4.0665	2.1548	2.9201	3.0381	2.4195	1.7618		4.7497	4.6354	4.2563	2.5016	3.0704	2.4983
H11	3.4074	2.1657	4.6002	1.0922	5.8576	3.6483	2.4825	2.5016	4.8189	4.7497		1.7650	1.7748	6.7374	6.0578	6.0179
H12	2.7437	2.1699	4.1103	1.0941	5.0693	2.4957	2.5297	3.0704	4.3611	4.6354	1.7650		1.7687	6.0578	4.9844	5.2527
H13	2.7094	2.1629	4.0837	1.0914	5.0315	2.9745	3.0730	2.4983	4.6765	4.2563	1.7748	1.7687		6.0179	5.2527	4.9078
H14	3.4074	4.6002	2.1657	5.8576	1.0922	3.6483	4.8189	4.7497	2.4825	2.5016	6.7374	6.0578	6.0179		1.7650	1.7748
H15	2.7437	4.1103	2.1699	5.0693	1.0941	2.4957	4.3611	4.6354	2.5297	3.0704	6.0578	4.9844	5.2527	1.7650		1.7687
H16	2.7094	4.0837	2.1629	5.0315	1.0914	2.9745	4.6765	4.2563	3.0730	2.4983	6.0179	5.2527	4.9078	1.7748	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.020	N1	C2	H7	112.331
N1	C2	H8	107.321	N1	C3	C5	111.020
N1	C3	H9	112.331	N1	C3	H10	107.321
C2	N1	C3	113.607	C2	N1	H6	109.429
C2	C4	H11	110.743	C2	C4	H12	110.970
C2	C4	H13	110.563	C3	N1	H6	109.429
C3	C5	H14	110.743	C3	C5	H15	110.970
C3	C5	H16	110.563	C4	C2	H7	109.787
C4	C2	H8	109.735	C5	C3	H8	150.987
C5	C3	H10	109.735	H7	C2	H8	106.495
H9	C3	H10	106.495	H11	C4	H12	107.671
H11	C4	H13	108.735	H12	C4	H13	108.055
H14	C5	H15	107.671	H14	C5	H16	108.735
H15	C5	H16	108.055

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	N	-0.245
2	C	0.089
3	C	0.089
4	C	-0.356
5	C	-0.356
6	H	-0.053
7	H	0.058
8	H	0.071
9	H	0.058
10	H	0.071
11	H	0.098
12	H	0.083
13	H	0.105
14	H	0.098
15	H	0.083
16	H	0.105

	x	y	z	Total
	-0.758	0.427	0.000	0.870
CHELPG
AIM
ESP

	x	y	z
x	8.289	-0.167	0.000
y	-0.167	9.116	0.000
z	0.000	0.000	11.404

<r²>	187.892
(<r²>)^1/2	13.707

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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