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	hartrees
Energy at 0K	-211.138180
Energy at 298.15K	-211.151102
HF Energy	-211.138180
Nuclear repulsion energy	187.962639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3329	0.11
2	A'	3279	2969	55.93
3	A'	3255	2948	92.17
4	A'	3226	2921	25.07
5	A'	3197	2895	16.73
6	A'	3121	2826	148.69
7	A'	1703	1542	0.63
8	A'	1676	1517	3.34
9	A'	1665	1508	13.25
10	A'	1568	1420	6.61
11	A'	1555	1408	0.52
12	A'	1449	1312	1.78
13	A'	1340	1213	5.06
14	A'	1267	1148	14.59
15	A'	1077	976	1.69
16	A'	966	874	3.30
17	A'	910	824	2.02
18	A'	727	658	122.23
19	A'	442	400	1.17
20	A'	274	248	1.74
21	A'	195	177	1.88
22	A'	108	98	2.32
23	A"	3278	2969	7.93
24	A"	3253	2946	25.01
25	A"	3221	2917	2.74
26	A"	3197	2895	29.35
27	A"	3115	2821	4.01
28	A"	1692	1532	3.08
29	A"	1676	1517	0.01
30	A"	1670	1512	8.72
31	A"	1635	1481	15.48
32	A"	1566	1418	12.04
33	A"	1495	1354	30.76
34	A"	1424	1290	4.47
35	A"	1235	1119	2.40
36	A"	1222	1107	68.06
37	A"	1152	1043	0.85
38	A"	978	886	0.05
39	A"	898	813	0.83
40	A"	449	407	0.91
41	A"	271	246	0.77
42	A"	115	104	1.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	-0.245	0.000
C2	0.015	0.541	1.241
C3	0.015	0.541	-1.241
C4	0.015	-0.398	2.455
C5	0.015	-0.398	-2.455
H6	-0.716	-0.938	0.000
H7	-0.835	1.224	1.302
H8	0.915	1.145	1.250
H9	-0.835	1.224	-1.302
H10	0.915	1.145	-1.250
H11	0.078	0.164	3.379
H12	-0.895	-0.990	2.479
H13	0.860	-1.071	2.389
H14	0.078	0.164	-3.379
H15	-0.895	-0.990	-2.479
H16	0.860	-1.071	-2.389

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4690	1.4690	2.4593	2.4593	1.0068	2.1391	2.0747	2.1391	2.0747	3.4047	2.7434	2.6651	3.4047	2.7434	2.6651
C2	1.4690		2.4813	1.5348	3.8127	2.0641	1.0917	1.0835	2.7665	2.7160	2.1728	2.1689	2.1522	4.6360	4.1239	4.0605
C3	1.4690	2.4813		3.8127	1.5348	2.0641	2.7665	2.7160	1.0917	1.0835	4.6360	4.1239	4.0605	2.1728	2.1689	2.1522
C4	2.4593	1.5348	3.8127		4.9090	2.6173	2.1634	2.1543	4.1791	4.1125	1.0840	1.0853	1.0823	5.8613	5.0514	4.9625
C5	2.4593	3.8127	1.5348	4.9090		2.6173	4.1791	4.1125	2.1634	2.1543	5.8613	5.0514	4.9625	1.0840	1.0853	1.0823
H6	1.0068	2.0641	2.0641	2.6173	2.6173		2.5260	2.9254	2.5260	2.9254	3.6420	2.4859	2.8652	3.6420	2.4859	2.8652
H7	2.1391	1.0917	2.7665	2.1634	4.1791	2.5260		1.7522	2.6042	3.0951	2.5045	2.5075	3.0528	4.8861	4.3816	4.6650
H8	2.0747	1.0835	2.7160	2.1543	4.1125	2.9254	1.7522		3.0951	2.4998	2.4896	3.0562	2.4920	4.8056	4.6619	4.2607
H9	2.1391	2.7665	1.0917	4.1791	2.1634	2.5260	2.6042	3.0951		1.7522	4.8861	4.3816	4.6650	2.5045	2.5075	3.0528
H10	2.0747	2.7160	1.0835	4.1125	2.1543	2.9254	3.0951	2.4998	1.7522		4.8056	4.6619	4.2607	2.4896	3.0562	2.4920
H11	3.4047	2.1728	4.6360	1.0840	5.8613	3.6420	2.5045	2.4896	4.8861	4.8056		1.7570	1.7656	6.7590	6.0495	5.9507
H12	2.7434	2.1689	4.1239	1.0853	5.0514	2.4859	2.5075	3.0562	4.3816	4.6619	1.7570		1.7590	6.0495	4.9579	5.1751
H13	2.6651	2.1522	4.0605	1.0823	4.9625	2.8652	3.0528	2.4920	4.6650	4.2607	1.7656	1.7590		5.9507	5.1751	4.7779
H14	3.4047	4.6360	2.1728	5.8613	1.0840	3.6420	4.8861	4.8056	2.5045	2.4896	6.7590	6.0495	5.9507		1.7570	1.7656
H15	2.7434	4.1239	2.1689	5.0514	1.0853	2.4859	4.3816	4.6619	2.5075	3.0562	6.0495	4.9579	5.1751	1.7570		1.7590
H16	2.6651	4.0605	2.1522	4.9625	1.0823	2.8652	4.6650	4.2607	3.0528	2.4920	5.9507	5.1751	4.7779	1.7656	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.895	N1	C2	H7	112.476
N1	C2	H8	107.784	N1	C3	C5	109.895
N1	C3	H9	112.476	N1	C3	H10	107.784
C2	N1	C3	115.255	C2	N1	H6	111.601
C2	C4	H11	110.960	C2	C4	H12	110.569
C2	C4	H13	109.425	C3	N1	H6	111.601
C3	C5	H14	110.960	C3	C5	H15	110.569
C3	C5	H16	109.425	C4	C2	H7	109.762
C4	C2	H8	109.522	C5	C3	H8	149.454
C5	C3	H10	109.522	H7	C2	H8	107.317
H9	C3	H10	107.317	H11	C4	H12	108.177
H11	C4	H13	109.180	H12	C4	H13	108.478
H14	C5	H15	108.177	H14	C5	H16	109.180
H15	C5	H16	108.478

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

using model chemistry: HF/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	-0.722
2	C	-0.184
3	C	-0.184
4	C	-0.596
5	C	-0.596
6	H	0.296
7	H	0.173
8	H	0.211
9	H	0.173
10	H	0.211
11	H	0.197
12	H	0.192
13	H	0.221
14	H	0.197
15	H	0.192
16	H	0.221

	x	y	z	Total
	-0.903	0.458	0.000	1.012
CHELPG
AIM
ESP

	x	y	z
x	6.155	0.191	0.000
y	0.191	6.479	0.000
z	0.000	0.000	8.098

<r²>	188.315
(<r²>)^1/2	13.723

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

using model chemistry: HF/3-21G

States and conformations

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