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	hartrees
Energy at 0K	-213.604132
Energy at 298.15K	-213.616771
HF Energy	-213.604132
Nuclear repulsion energy	188.293656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3393	1.02
2	A'	3177	3030	44.18
3	A'	3154	3008	70.86
4	A'	3083	2940	70.54
5	A'	3072	2930	13.10
6	A'	2942	2806	200.46
7	A'	1582	1509	0.97
8	A'	1551	1479	3.50
9	A'	1539	1467	18.43
10	A'	1461	1393	6.04
11	A'	1446	1379	0.57
12	A'	1332	1271	2.09
13	A'	1259	1201	3.37
14	A'	1193	1138	13.34
15	A'	1095	1044	5.72
16	A'	915	872	1.90
17	A'	851	812	3.13
18	A'	651	621	125.36
19	A'	428	408	1.79
20	A'	255	243	1.35
21	A'	180	172	1.92
22	A'	99	95	1.70
23	A"	3177	3030	13.07
24	A"	3153	3007	17.59
25	A"	3083	2940	1.14
26	A"	3071	2929	28.73
27	A"	2937	2801	18.47
28	A"	1569	1496	3.10
29	A"	1550	1478	0.35
30	A"	1544	1472	14.14
31	A"	1518	1448	22.93
32	A"	1456	1389	18.58
33	A"	1391	1327	26.81
34	A"	1312	1251	5.27
35	A"	1217	1161	57.26
36	A"	1155	1102	10.74
37	A"	1097	1046	4.76
38	A"	978	933	0.15
39	A"	840	801	0.34
40	A"	427	407	0.61
41	A"	255	243	0.71
42	A"	112	107	1.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	-0.242	0.000
C2	0.015	0.529	1.234
C3	0.015	0.529	-1.234
C4	0.015	-0.390	2.446
C5	0.015	-0.390	-2.446
H6	-0.687	-0.975	0.000
H7	-0.840	1.229	1.298
H8	0.918	1.149	1.240
H9	-0.840	1.229	-1.298
H10	0.918	1.149	-1.240
H11	0.062	0.183	3.375
H12	-0.895	-0.998	2.478
H13	0.872	-1.065	2.406
H14	0.062	0.183	-3.375
H15	-0.895	-0.998	-2.478
H16	0.872	-1.065	-2.406

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4557	1.4557	2.4509	2.4509	1.0147	2.1404	2.0712	2.1404	2.0712	3.4022	2.7454	2.6830	3.4022	2.7454	2.6830
C2	1.4557		2.4688	1.5211	3.7939	2.0687	1.1069	1.0957	2.7630	2.7063	2.1691	2.1693	2.1558	4.6229	4.1157	4.0652
C3	1.4557	2.4688		3.7939	1.5211	2.0687	2.7630	2.7063	1.1069	1.0957	4.6229	4.1157	4.0652	2.1691	2.1693	2.1558
C4	2.4509	1.5211	3.7939		4.8929	2.6116	2.1614	2.1539	4.1681	4.0958	1.0923	1.0948	1.0917	5.8500	5.0442	4.9733
C5	2.4509	3.7939	1.5211	4.8929		2.6116	4.1681	4.0958	2.1614	2.1539	5.8500	5.0442	4.9733	1.0923	1.0948	1.0917
H6	1.0147	2.0687	2.0687	2.6116	2.6116		2.5627	2.9372	2.5627	2.9372	3.6462	2.4864	2.8682	3.6462	2.4864	2.8682
H7	2.1404	1.1069	2.7630	2.1614	4.1681	2.5627		1.7614	2.5960	3.0889	2.4948	2.5210	3.0694	4.8732	4.3839	4.6810
H8	2.0712	1.0957	2.7063	2.1539	4.0958	2.9372	1.7614		3.0889	2.4804	2.4949	3.0706	2.5022	4.7925	4.6604	4.2656
H9	2.1404	2.7630	1.1069	4.1681	2.1614	2.5627	2.5960	3.0889		1.7614	4.8732	4.3839	4.6810	2.4948	2.5210	3.0694
H10	2.0712	2.7063	1.0957	4.0958	2.1539	2.9372	3.0889	2.4804	1.7614		4.7925	4.6604	4.2656	2.4949	3.0706	2.5022
H11	3.4022	2.1691	4.6229	1.0923	5.8500	3.6462	2.4948	2.4949	4.8732	4.7925		1.7654	1.7755	6.7504	6.0470	5.9692
H12	2.7454	2.1693	4.1157	1.0948	5.0442	2.4864	2.5210	3.0706	4.3839	4.6604	1.7654		1.7697	6.0470	4.9552	5.1936
H13	2.6830	2.1558	4.0652	1.0917	4.9733	2.8682	3.0694	2.5022	4.6810	4.2656	1.7755	1.7697		5.9692	5.1936	4.8114
H14	3.4022	4.6229	2.1691	5.8500	1.0923	3.6462	4.8732	4.7925	2.4948	2.4949	6.7504	6.0470	5.9692		1.7654	1.7755
H15	2.7454	4.1157	2.1693	5.0442	1.0948	2.4864	4.3839	4.6604	2.5210	3.0706	6.0470	4.9552	5.1936	1.7654		1.7697
H16	2.6830	4.0652	2.1558	4.9733	1.0917	2.8682	4.6810	4.2656	3.0694	2.5022	5.9692	5.1936	4.8114	1.7755	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.819	N1	C2	H7	112.578
N1	C2	H8	107.711	N1	C3	C5	110.819
N1	C3	H9	112.578	N1	C3	H10	107.711
C2	N1	C3	115.985	C2	N1	H6	112.501
C2	C4	H11	111.140	C2	C4	H12	110.996
C2	C4	H13	110.111	C3	N1	H6	112.501
C3	C5	H14	111.140	C3	C5	H15	110.996
C3	C5	H16	110.111	C4	C2	H7	109.659
C4	C2	H8	109.726	C5	C3	H8	150.104
C5	C3	H10	109.726	H7	C2	H8	106.201
H9	C3	H10	106.201	H11	C4	H12	107.645
H11	C4	H13	108.780	H12	C4	H13	108.068
H14	C5	H15	107.645	H14	C5	H16	108.780
H15	C5	H16	108.068

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

using model chemistry: B1B95/6-31G

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	-0.601
2	C	-0.130
3	C	-0.130
4	C	-0.471
5	C	-0.471
6	H	0.287
7	H	0.124
8	H	0.160
9	H	0.124
10	H	0.160
11	H	0.154
12	H	0.147
13	H	0.173
14	H	0.154
15	H	0.147
16	H	0.173

	x	y	z	Total
	-0.872	0.258	0.000	0.909
CHELPG
AIM
ESP

	x	y	z
x	6.651	0.120	0.000
y	0.120	7.118	0.000
z	0.000	0.000	8.845

<r²>	187.237
(<r²>)^1/2	13.683

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

using model chemistry: B1B95/6-31G

States and conformations

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