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	hartrees
Energy at 0K	-213.883297
Energy at 298.15K	-213.895921
HF Energy	-213.883297
Nuclear repulsion energy	188.134493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3344	1.16
2	A'	3109	2996	55.02
3	A'	3090	2978	80.56
4	A'	3038	2927	57.82
5	A'	3027	2917	11.68
6	A'	2913	2807	194.57
7	A'	1538	1482	1.17
8	A'	1514	1459	2.46
9	A'	1504	1450	12.79
10	A'	1430	1379	3.46
11	A'	1403	1352	0.26
12	A'	1318	1270	4.09
13	A'	1232	1187	1.58
14	A'	1163	1121	12.33
15	A'	1047	1009	6.63
16	A'	899	866	7.01
17	A'	822	792	0.47
18	A'	761	734	80.03
19	A'	415	400	0.21
20	A'	254	245	0.99
21	A'	178	171	0.76
22	A'	105	101	1.27
23	A"	3109	2996	10.92
24	A"	3089	2977	22.08
25	A"	3035	2925	4.36
26	A"	3026	2916	33.08
27	A"	2908	2802	16.01
28	A"	1527	1472	2.91
29	A"	1513	1458	2.02
30	A"	1509	1454	9.66
31	A"	1482	1428	20.95
32	A"	1418	1367	8.42
33	A"	1355	1306	32.06
34	A"	1286	1239	4.13
35	A"	1142	1101	50.56
36	A"	1112	1071	18.05
37	A"	1062	1024	0.53
38	A"	938	904	0.81
39	A"	805	775	0.43
40	A"	414	399	0.51
41	A"	252	243	0.61
42	A"	116	112	1.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.282	0.000
C2	0.017	0.519	1.223
C3	0.017	0.519	-1.223
C4	0.017	-0.373	2.459
C5	0.017	-0.373	-2.459
H6	-0.796	-0.894	0.000
H7	-0.836	1.221	1.269
H8	0.925	1.132	1.213
H9	-0.836	1.221	-1.269
H10	0.925	1.132	-1.213
H11	0.055	0.229	3.371
H12	-0.890	-0.984	2.502
H13	0.879	-1.044	2.445
H14	0.055	0.229	-3.371
H15	-0.890	-0.984	-2.502
H16	0.879	-1.044	-2.445

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4622	1.4622	2.4605	2.4605	1.0179	2.1436	2.0724	2.1436	2.0724	3.4093	2.7522	2.7022	3.4093	2.7522	2.7022
C2	1.4622		2.4464	1.5239	3.7885	2.0383	1.1053	1.0953	2.7257	2.6709	2.1673	2.1721	2.1631	4.6031	4.1180	4.0796
C3	1.4622	2.4464		3.7885	1.5239	2.0383	2.7257	2.6709	1.1053	1.0953	4.6031	4.1180	4.0796	2.1673	2.1721	2.1631
C4	2.4605	1.5239	3.7885		4.9176	2.6417	2.1639	2.1543	4.1426	4.0706	1.0931	1.0948	1.0921	5.8605	5.0796	5.0241
C5	2.4605	3.7885	1.5239	4.9176		2.6417	4.1426	4.0706	2.1639	2.1543	5.8605	5.0796	5.0241	1.0931	1.0948	1.0921
H6	1.0179	2.0383	2.0383	2.6417	2.6417		2.4661	2.9220	2.4661	2.9220	3.6532	2.5050	2.9677	3.6532	2.5050	2.9677
H7	2.1436	1.1053	2.7257	2.1639	4.1426	2.4661		1.7640	2.5376	3.0442	2.4889	2.5267	3.0743	4.8272	4.3681	4.6756
H8	2.0724	1.0953	2.6709	2.1543	4.0706	2.9220	1.7640		3.0442	2.4257	2.4958	3.0715	2.5013	4.7520	4.6444	4.2567
H9	2.1436	2.7257	1.1053	4.1426	2.1639	2.4661	2.5376	3.0442		1.7640	4.8272	4.3681	4.6756	2.4889	2.5267	3.0743
H10	2.0724	2.6709	1.0953	4.0706	2.1543	2.9220	3.0442	2.4257	1.7640		4.7520	4.6444	4.2567	2.4958	3.0715	2.5013
H11	3.4093	2.1673	4.6031	1.0931	5.8605	3.6532	2.4889	2.4958	4.8272	4.7520		1.7663	1.7762	6.7413	6.0703	6.0102
H12	2.7522	2.1721	4.1180	1.0948	5.0796	2.5050	2.5267	3.0715	4.3681	4.6444	1.7663		1.7704	6.0703	5.0033	5.2538
H13	2.7022	2.1631	4.0796	1.0921	5.0241	2.9677	3.0743	2.5013	4.6756	4.2567	1.7762	1.7704		6.0102	5.2538	4.8905
H14	3.4093	4.6031	2.1673	5.8605	1.0931	3.6532	4.8272	4.7520	2.4889	2.4958	6.7413	6.0703	6.0102		1.7663	1.7762
H15	2.7522	4.1180	2.1721	5.0796	1.0948	2.5050	4.3681	4.6444	2.5267	3.0715	6.0703	5.0033	5.2538	1.7663		1.7704
H16	2.7022	4.0796	2.1631	5.0241	1.0921	2.9677	4.6756	4.2567	3.0743	2.5013	6.0102	5.2538	4.8905	1.7762	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.950	N1	C2	H7	112.466
N1	C2	H8	107.383	N1	C3	C5	110.950
N1	C3	H9	112.466	N1	C3	H10	107.383
C2	N1	C3	113.552	C2	N1	H6	109.231
C2	C4	H11	110.746	C2	C4	H12	111.023
C2	C4	H13	110.464	C3	N1	H6	109.231
C3	C5	H14	110.746	C3	C5	H15	111.023
C3	C5	H16	110.464	C4	C2	H7	109.747
C4	C2	H8	109.586	C5	C3	H8	150.907
C5	C3	H10	109.586	H7	C2	H8	106.557
H9	C3	H10	106.557	H11	C4	H12	107.660
H11	C4	H13	108.745	H12	C4	H13	108.102
H14	C5	H15	107.660	H14	C5	H16	108.745
H15	C5	H16	108.102

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	N	-0.278
2	C	-0.115
3	C	-0.115
4	C	-0.308
5	C	-0.308
6	H	0.179
7	H	0.069
8	H	0.095
9	H	0.069
10	H	0.095
11	H	0.104
12	H	0.093
13	H	0.111
14	H	0.104
15	H	0.093
16	H	0.111

	x	y	z	Total
	-0.802	0.434	0.000	0.912
CHELPG
AIM
ESP

	x	y	z
x	7.795	-0.041	0.000
y	-0.041	8.306	0.000
z	0.000	0.000	10.471

<r²>	188.021
(<r²>)^1/2	13.712

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

using model chemistry: TPSSh/TZVP

States and conformations

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