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	hartrees
Energy at 0K	-211.165623
Energy at 298.15K	-211.177986
HF Energy	-211.165623
Nuclear repulsion energy	185.464249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3187	9.97
2	A'	3542	3113	1.08
3	A'	3531	3103	2.50
4	A'	3454	3036	8.44
5	A'	3360	2953	1.14
6	A'	3317	2915	30.72
7	A'	1710	1503	3.37
8	A'	1692	1487	5.89
9	A'	1688	1484	2.61
10	A'	1590	1398	0.59
11	A'	1531	1345	0.95
12	A'	1424	1252	1.78
13	A'	1352	1188	2.36
14	A'	1244	1094	10.54
15	A'	1153	1014	0.74
16	A'	1018	895	23.30
17	A'	893	785	3.99
18	A'	833	732	36.61
19	A'	437	384	0.12
20	A'	229	201	1.82
21	A'	192	168	1.11
22	A'	110	97	2.09
23	A"	3542	3113	0.26
24	A"	3531	3103	0.25
25	A"	3456	3037	0.11
26	A"	3360	2953	1.49
27	A"	3317	2916	3.97
28	A"	1707	1500	0.15
29	A"	1693	1488	0.08
30	A"	1685	1481	4.06
31	A"	1615	1419	8.28
32	A"	1585	1393	2.56
33	A"	1473	1294	38.95
34	A"	1393	1225	2.19
35	A"	1227	1079	6.12
36	A"	1180	1037	4.86
37	A"	1153	1013	7.97
38	A"	1029	904	0.51
39	A"	870	764	1.01
40	A"	426	375	0.63
41	A"	229	201	0.55
42	A"	123	108	0.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.019	-0.351	0.000
C2	0.019	0.521	1.229
C3	0.019	0.521	-1.229
C4	0.019	-0.354	2.502
C5	0.019	-0.354	-2.502
H6	-0.921	-0.832	0.000
H7	-0.838	1.226	1.258
H8	0.940	1.128	1.199
H9	-0.838	1.226	-1.258
H10	0.940	1.128	-1.199
H11	0.072	0.277	3.399
H12	-0.896	-0.958	2.559
H13	0.882	-1.032	2.496
H14	0.072	0.277	-3.399
H15	-0.896	-0.958	-2.559
H16	0.882	-1.032	-2.496

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5065	1.5065	2.5025	2.5025	1.0566	2.1917	2.1151	2.1917	2.1151	3.4569	2.7847	2.7267	3.4569	2.7847	2.7267
C2	1.5065		2.4577	1.5450	3.8325	2.0554	1.1102	1.1033	2.7237	2.6671	2.1843	2.1892	2.1813	4.6345	4.1679	4.1261
C3	1.5065	2.4577		3.8325	1.5450	2.0554	2.7237	2.6671	1.1102	1.1033	4.6345	4.1679	4.1261	2.1843	2.1892	2.1813
C4	2.5025	1.5450	3.8325		5.0049	2.7158	2.1857	2.1776	4.1683	4.0925	1.0977	1.0979	1.0968	5.9353	5.1788	5.1170
C5	2.5025	3.8325	1.5450	5.0049		2.7158	4.1683	4.0925	2.1857	2.1776	5.9353	5.1788	5.1170	1.0977	1.0979	1.0968
H6	1.0566	2.0554	2.0554	2.7158	2.7158		2.4136	2.9573	2.4136	2.9573	3.7109	2.5622	3.0851	3.7109	2.5622	3.0851
H7	2.1917	1.1102	2.7237	2.1857	4.1683	2.4136		1.7812	2.5169	3.0349	2.5119	2.5422	3.0956	4.8393	4.3982	4.7058
H8	2.1151	1.1033	2.6671	2.1776	4.0925	2.9573	1.7812		3.0349	2.3990	2.5128	3.0935	2.5197	4.7563	4.6741	4.2805
H9	2.1917	2.7237	1.1102	4.1683	2.1857	2.4136	2.5169	3.0349		1.7812	4.8393	4.3982	4.7058	2.5119	2.5422	3.0956
H10	2.1151	2.6671	1.1033	4.0925	2.1776	2.9573	3.0349	2.3990	1.7812		4.7563	4.6741	4.2805	2.5128	3.0935	2.5197
H11	3.4569	2.1843	4.6345	1.0977	5.9353	3.7109	2.5119	2.5128	4.8393	4.7563		1.7801	1.7845	6.7979	6.1611	6.0921
H12	2.7847	2.1892	4.1679	1.0979	5.1788	2.5622	2.5422	3.0935	4.3982	4.6741	1.7801		1.7800	6.1611	5.1179	5.3584
H13	2.7267	2.1813	4.1261	1.0968	5.1170	3.0851	3.0956	2.5197	4.7058	4.2805	1.7845	1.7800		6.0921	5.3584	4.9911
H14	3.4569	4.6345	2.1843	5.9353	1.0977	3.7109	4.8393	4.7563	2.5119	2.5128	6.7979	6.1611	6.0921		1.7801	1.7845
H15	2.7847	4.1679	2.1892	5.1788	1.0979	2.5622	4.3982	4.6741	2.5422	3.0935	6.1611	5.1179	5.3584	1.7801		1.7800
H16	2.7267	4.1261	2.1813	5.1170	1.0968	3.0851	4.7058	4.2805	3.0956	2.5197	6.0921	5.3584	4.9911	1.7845	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.179	N1	C2	H7	112.901
N1	C2	H8	107.264	N1	C3	C5	110.179
N1	C3	H9	112.901	N1	C3	H10	107.264
C2	N1	C3	109.315	C2	N1	H6	105.279
C2	C4	H11	110.346	C2	C4	H12	110.719
C2	C4	H13	110.164	C3	N1	H6	105.279
C3	C5	H14	110.346	C3	C5	H15	110.719
C3	C5	H16	110.164	C4	C2	H7	109.728
C4	C2	H8	109.489	C5	C3	H8	151.580
C5	C3	H10	109.489	H7	C2	H8	107.166
H9	C3	H10	107.166	H11	C4	H12	108.337
H11	C4	H13	108.816	H12	C4	H13	108.398
H14	C5	H15	108.337	H14	C5	H16	108.816
H15	C5	H16	108.398

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

using model chemistry: mPW1PW91/STO-3G

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	-0.304
2	C	-0.070
3	C	-0.070
4	C	-0.232
5	C	-0.232
6	H	0.151
7	H	0.061
8	H	0.078
9	H	0.061
10	H	0.078
11	H	0.078
12	H	0.074
13	H	0.087
14	H	0.078
15	H	0.074
16	H	0.087

	x	y	z	Total
	-1.031	0.780	0.000	1.293
CHELPG
AIM
ESP

	x	y	z
x	3.489	0.248	0.000
y	0.248	3.567	0.000
z	0.000	0.000	4.827

<r²>	190.571
(<r²>)^1/2	13.805

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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