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	hartrees
Energy at 0K	-213.739852
Energy at 298.15K	-213.752504
HF Energy	-213.739852
Nuclear repulsion energy	188.558275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3385	0.47
2	A'	3138	3017	37.59
3	A'	3117	2997	58.72
4	A'	3045	2927	64.44
5	A'	3041	2923	5.37
6	A'	2925	2812	161.16
7	A'	1523	1464	1.18
8	A'	1494	1437	1.71
9	A'	1484	1427	11.51
10	A'	1423	1368	2.97
11	A'	1389	1335	0.44
12	A'	1317	1266	3.83
13	A'	1231	1184	1.43
14	A'	1165	1120	14.28
15	A'	1069	1028	5.68
16	A'	904	869	7.69
17	A'	821	790	1.34
18	A'	761	732	71.66
19	A'	424	408	0.26
20	A'	254	244	0.87
21	A'	183	176	0.93
22	A'	110	106	0.92
23	A"	3138	3016	11.45
24	A"	3117	2996	12.45
25	A"	3044	2926	17.52
26	A"	3039	2922	12.05
27	A"	2919	2807	14.27
28	A"	1511	1452	9.74
29	A"	1502	1444	10.22
30	A"	1490	1433	7.27
31	A"	1473	1416	11.67
32	A"	1400	1346	11.57
33	A"	1351	1299	32.80
34	A"	1279	1229	3.54
35	A"	1180	1135	47.26
36	A"	1111	1068	9.01
37	A"	1065	1024	2.94
38	A"	948	912	0.17
39	A"	804	773	0.43
40	A"	421	405	0.41
41	A"	255	245	0.66
42	A"	119	114	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.516	1.216
C3	0.017	0.516	-1.216
C4	0.017	-0.372	2.452
C5	0.017	-0.372	-2.452
H6	-0.795	-0.889	0.000
H7	-0.833	1.225	1.266
H8	0.925	1.134	1.209
H9	-0.833	1.225	-1.266
H10	0.925	1.134	-1.209
H11	0.061	0.228	3.365
H12	-0.893	-0.982	2.500
H13	0.875	-1.051	2.436
H14	0.061	0.228	-3.365
H15	-0.893	-0.982	-2.500
H16	0.875	-1.051	-2.436

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4528	1.4528	2.4535	2.4535	1.0157	2.1418	2.0694	2.1418	2.0694	3.4037	2.7521	2.6958	3.4037	2.7521	2.6958
C2	1.4528		2.4323	1.5216	3.7739	2.0278	1.1079	1.0985	2.7181	2.6623	2.1690	2.1726	2.1630	4.5909	4.1090	4.0658
C3	1.4528	2.4323		3.7739	1.5216	2.0278	2.7181	2.6623	1.1079	1.0985	4.5909	4.1090	4.0658	2.1690	2.1726	2.1630
C4	2.4535	1.5216	3.7739		4.9035	2.6339	2.1629	2.1535	4.1350	4.0613	1.0942	1.0964	1.0938	5.8483	5.0717	5.0089
C5	2.4535	3.7739	1.5216	4.9035		2.6339	4.1350	4.0613	2.1629	2.1535	5.8483	5.0717	5.0089	1.0942	1.0964	1.0938
H6	1.0157	2.0278	2.0278	2.6339	2.6339		2.4645	2.9176	2.4645	2.9176	3.6478	2.5040	2.9581	3.6478	2.5040	2.9581
H7	2.1418	1.1079	2.7181	2.1629	4.1350	2.4645		1.7611	2.5329	3.0374	2.4896	2.5291	3.0762	4.8215	4.3660	4.6696
H8	2.0694	1.0985	2.6623	2.1535	4.0613	2.9176	1.7611		3.0374	2.4180	2.4937	3.0740	2.5063	4.7428	4.6412	4.2501
H9	2.1418	2.7181	1.1079	4.1350	2.1629	2.4645	2.5329	3.0374		1.7611	4.8215	4.3660	4.6696	2.4896	2.5291	3.0762
H10	2.0694	2.6623	1.0985	4.0613	2.1535	2.9176	3.0374	2.4180	1.7611		4.7428	4.6412	4.2501	2.4937	3.0740	2.5063
H11	3.4037	2.1690	4.5909	1.0942	5.8483	3.6478	2.4896	2.4937	4.8215	4.7428		1.7669	1.7780	6.7310	6.0647	5.9965
H12	2.7521	2.1726	4.1090	1.0964	5.0717	2.5040	2.5291	3.0740	4.3660	4.6412	1.7669		1.7704	6.0647	5.0007	5.2441
H13	2.6958	2.1630	4.0658	1.0938	5.0089	2.9581	3.0762	2.5063	4.6696	4.2501	1.7780	1.7704		5.9965	5.2441	4.8726
H14	3.4037	4.5909	2.1690	5.8483	1.0942	3.6478	4.8215	4.7428	2.4896	2.4937	6.7310	6.0647	5.9965		1.7669	1.7780
H15	2.7521	4.1090	2.1726	5.0717	1.0964	2.5040	4.3660	4.6412	2.5291	3.0740	6.0647	5.0007	5.2441	1.7669		1.7704
H16	2.6958	4.0658	2.1630	5.0089	1.0938	2.9581	4.6696	4.2501	3.0762	2.5063	5.9965	5.2441	4.8726	1.7780	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.128	N1	C2	H7	112.840
N1	C2	H8	107.596	N1	C3	C5	111.128
N1	C3	H9	112.840	N1	C3	H10	107.596
C2	N1	C3	113.673	C2	N1	H6	109.181
C2	C4	H11	110.972	C2	C4	H12	111.129
C2	C4	H13	110.523	C3	N1	H6	109.181
C3	C5	H14	110.972	C3	C5	H15	111.129
C3	C5	H16	110.523	C4	C2	H7	109.680
C4	C2	H8	109.491	C5	C3	H8	151.062
C5	C3	H10	109.491	H7	C2	H8	105.914
H9	C3	H10	105.914	H11	C4	H12	107.525
H11	C4	H13	108.708	H12	C4	H13	107.864
H14	C5	H15	107.525	H14	C5	H16	108.708
H15	C5	H16	107.864

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.328
2	C	-0.142
3	C	-0.142
4	C	-0.451
5	C	-0.451
6	H	0.230
7	H	0.096
8	H	0.126
9	H	0.096
10	H	0.126
11	H	0.137
12	H	0.132
13	H	0.150
14	H	0.137
15	H	0.132
16	H	0.150

	x	y	z	Total
	-0.724	0.294	0.000	0.781
CHELPG
AIM
ESP

	x	y	z
x	7.008	0.097	0.000
y	0.097	7.437	0.000
z	0.000	0.000	9.587

<r²>	186.665
(<r²>)^1/2	13.663

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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