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	hartrees
Energy at 0K	-212.275024
Energy at 298.15K	-212.287753
HF Energy	-212.116380
Nuclear repulsion energy	186.794362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3406	3.31
2	A'	3165	3165	39.58
3	A'	3139	3139	60.55
4	A'	3094	3094	39.79
5	A'	3076	3076	10.26
6	A'	2966	2966	149.67
7	A'	1612	1612	0.75
8	A'	1592	1592	2.88
9	A'	1580	1580	14.41
10	A'	1475	1475	6.18
11	A'	1452	1452	0.38
12	A'	1359	1359	1.11
13	A'	1273	1273	3.08
14	A'	1184	1184	7.86
15	A'	1033	1033	0.90
16	A'	929	929	10.78
17	A'	864	864	5.20
18	A'	716	716	94.84
19	A'	422	422	0.50
20	A'	265	265	1.27
21	A'	185	185	1.37
22	A'	104	104	1.62
23	A"	3164	3164	7.67
24	A"	3139	3139	17.33
25	A"	3091	3091	2.10
26	A"	3076	3076	22.08
27	A"	2961	2961	10.37
28	A"	1602	1602	1.86
29	A"	1589	1589	3.89
30	A"	1583	1583	5.34
31	A"	1527	1527	9.42
32	A"	1473	1473	11.63
33	A"	1395	1395	35.10
34	A"	1340	1340	6.36
35	A"	1157	1157	0.05
36	A"	1137	1137	67.45
37	A"	1084	1084	1.66
38	A"	940	940	0.30
39	A"	853	853	0.99
40	A"	424	424	1.22
41	A"	263	263	0.98
42	A"	123	123	1.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.273	0.000
C2	0.016	0.539	1.242
C3	0.016	0.539	-1.242
C4	0.016	-0.390	2.468
C5	0.016	-0.390	-2.468
H6	-0.788	-0.911	0.000
H7	-0.835	1.240	1.302
H8	0.931	1.141	1.236
H9	-0.835	1.240	-1.302
H10	0.931	1.141	-1.236
H11	0.091	0.186	3.394
H12	-0.907	-0.977	2.503
H13	0.862	-1.076	2.398
H14	0.091	0.186	-3.394
H15	-0.907	-0.977	-2.503
H16	0.862	-1.076	-2.398

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4839	1.4839	2.4708	2.4708	1.0265	2.1705	2.0891	2.1705	2.0891	3.4263	2.7591	2.6669	3.4263	2.7591	2.6669
C2	1.4839		2.4835	1.5383	3.8243	2.0717	1.1046	1.0946	2.7726	2.7090	2.1828	2.1778	2.1594	4.6502	4.1442	4.0713
C3	1.4839	2.4835		3.8243	1.5383	2.0717	2.7726	2.7090	1.1046	1.0946	4.6502	4.1442	4.0713	2.1828	2.1778	2.1594
C4	2.4708	1.5383	3.8243		4.9361	2.6477	2.1774	2.1669	4.1946	4.1110	1.0933	1.0949	1.0917	5.8912	5.0901	4.9869
C5	2.4708	3.8243	1.5383	4.9361		2.6477	4.1946	4.1110	2.1774	2.1669	5.8912	5.0901	4.9869	1.0933	1.0949	1.0917
H6	1.0265	2.0717	2.0717	2.6477	2.6477		2.5149	2.9483	2.5149	2.9483	3.6742	2.5066	2.9159	3.6742	2.5066	2.9159
H7	2.1705	1.1046	2.7726	2.1774	4.1946	2.5149		1.7700	2.6040	3.0937	2.5195	2.5229	3.0740	4.9016	4.4046	4.6840
H8	2.0891	1.0946	2.7090	2.1669	4.1110	2.9483	1.7700		3.0937	2.4725	2.5048	3.0770	2.5042	4.8021	4.6739	4.2580
H9	2.1705	2.7726	1.1046	4.1946	2.1774	2.5149	2.6040	3.0937		1.7700	4.9016	4.4046	4.6840	2.5195	2.5229	3.0740
H10	2.0891	2.7090	1.0946	4.1110	2.1669	2.9483	3.0937	2.4725	1.7700		4.8021	4.6739	4.2580	2.5048	3.0770	2.5042
H11	3.4263	2.1828	4.6502	1.0933	5.8912	3.6742	2.5195	2.5048	4.9016	4.8021		1.7733	1.7834	6.7890	6.0934	5.9787
H12	2.7591	2.1778	4.1442	1.0949	5.0901	2.5066	2.5229	3.0770	4.4046	4.6739	1.7733		1.7747	6.0934	5.0059	5.2117
H13	2.6669	2.1594	4.0713	1.0917	4.9869	2.9159	3.0740	2.5042	4.6840	4.2580	1.7834	1.7747		5.9787	5.2117	4.7967
H14	3.4263	4.6502	2.1828	5.8912	1.0933	3.6742	4.9016	4.8021	2.5195	2.5048	6.7890	6.0934	5.9787		1.7733	1.7834
H15	2.7591	4.1442	2.1778	5.0901	1.0949	2.5066	4.4046	4.6739	2.5229	3.0770	6.0934	5.0059	5.2117	1.7733		1.7747
H16	2.6669	4.0713	2.1594	4.9869	1.0917	2.9159	4.6840	4.2580	3.0740	2.5042	5.9787	5.2117	4.7967	1.7834	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.663	N1	C2	H7	113.150
N1	C2	H8	107.263	N1	C3	C5	109.663
N1	C3	H9	113.150	N1	C3	H10	107.263
C2	N1	C3	113.603	C2	N1	H6	109.883
C2	C4	H11	110.949	C2	C4	H12	110.457
C2	C4	H13	109.201	C3	N1	H6	109.883
C3	C5	H14	110.949	C3	C5	H15	110.457
C3	C5	H16	109.201	C4	C2	H7	109.857
C4	C2	H8	109.622	C5	C3	H8	149.688
C5	C3	H10	109.622	H7	C2	H8	107.184
H9	C3	H10	107.184	H11	C4	H12	108.267
H11	C4	H13	109.410	H12	C4	H13	108.512
H14	C5	H15	108.267	H14	C5	H16	109.410
H15	C5	H16	108.512

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

using model chemistry: B2PLYP/3-21G

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	-0.576
2	C	-0.207
3	C	-0.207
4	C	-0.557
5	C	-0.557
6	H	0.262
7	H	0.157
8	H	0.196
9	H	0.157
10	H	0.196
11	H	0.184
12	H	0.179
13	H	0.205
14	H	0.184
15	H	0.179
16	H	0.205

	x	y	z	Total
	-0.876	0.439	0.000	0.979
CHELPG
AIM
ESP

	x	y	z
x	6.299	0.175	0.000
y	0.175	6.634	0.000
z	0.000	0.000	8.538

<r²>	189.785
(<r²>)^1/2	13.776

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

using model chemistry: B2PLYP/3-21G

States and conformations

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