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	hartrees
Energy at 0K	-213.801768
Energy at 298.15K	-213.814490
HF Energy	-213.801768
Nuclear repulsion energy	188.902127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3383	0.20
2	A'	3142	3006	44.04
3	A'	3122	2987	71.75
4	A'	3059	2927	63.11
5	A'	3051	2919	8.90
6	A'	2940	2812	184.73
7	A'	1532	1466	2.30
8	A'	1504	1439	2.91
9	A'	1492	1427	16.83
10	A'	1435	1373	3.24
11	A'	1397	1336	1.88
12	A'	1325	1268	3.84
13	A'	1238	1184	1.45
14	A'	1173	1122	14.45
15	A'	1077	1030	7.39
16	A'	909	870	6.49
17	A'	831	795	1.17
18	A'	777	743	76.00
19	A'	427	409	0.25
20	A'	262	251	0.75
21	A'	185	177	0.77
22	A'	110	106	1.23
23	A"	3142	3006	13.38
24	A"	3122	2986	15.14
25	A"	3057	2925	4.57
26	A"	3050	2918	27.65
27	A"	2935	2808	13.94
28	A"	1522	1456	12.81
29	A"	1513	1447	9.90
30	A"	1500	1435	9.44
31	A"	1484	1419	9.48
32	A"	1411	1350	17.92
33	A"	1361	1302	23.68
34	A"	1288	1233	4.30
35	A"	1187	1136	52.42
36	A"	1119	1070	7.67
37	A"	1075	1028	3.39
38	A"	956	914	0.15
39	A"	812	777	0.33
40	A"	427	408	0.64
41	A"	261	250	0.74
42	A"	117	112	1.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.517	1.216
C3	0.017	0.517	-1.216
C4	0.017	-0.373	2.446
C5	0.017	-0.373	-2.446
H6	-0.794	-0.885	0.000
H7	-0.834	1.221	1.265
H8	0.923	1.133	1.211
H9	-0.834	1.221	-1.265
H10	0.923	1.133	-1.211
H11	0.071	0.221	3.361
H12	-0.895	-0.975	2.496
H13	0.869	-1.055	2.420
H14	0.071	0.221	-3.361
H15	-0.895	-0.975	-2.496
H16	0.869	-1.055	-2.420

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4518	1.4518	2.4480	2.4480	1.0144	2.1363	2.0669	2.1363	2.0669	3.3978	2.7481	2.6813	3.3978	2.7481	2.6813
C2	1.4518		2.4321	1.5180	3.7686	2.0255	1.1051	1.0954	2.7152	2.6625	2.1657	2.1671	2.1554	4.5867	4.1036	4.0520
C3	1.4518	2.4321		3.7686	1.5180	2.0255	2.7152	2.6625	1.1051	1.0954	4.5867	4.1036	4.0520	2.1657	2.1671	2.1554
C4	2.4480	1.5180	3.7686		4.8922	2.6276	2.1583	2.1480	4.1270	4.0570	1.0919	1.0941	1.0914	5.8374	5.0620	4.9873
C5	2.4480	3.7686	1.5180	4.8922		2.6276	4.1270	4.0570	2.1583	2.1480	5.8374	5.0620	4.9873	1.0919	1.0941	1.0914
H6	1.0144	2.0255	2.0255	2.6276	2.6276		2.4568	2.9132	2.4568	2.9132	3.6425	2.5001	2.9414	3.6425	2.5001	2.9414
H7	2.1363	1.1051	2.7152	2.1583	4.1270	2.4568		1.7593	2.5293	3.0363	2.4922	2.5182	3.0678	4.8179	4.3554	4.6535
H8	2.0669	1.0954	2.6625	2.1480	4.0570	2.9132	1.7593		3.0363	2.4213	2.4859	3.0660	2.5006	4.7387	4.6357	4.2396
H9	2.1363	2.7152	1.1051	4.1270	2.1583	2.4568	2.5293	3.0363		1.7593	4.8179	4.3554	4.6535	2.4922	2.5182	3.0678
H10	2.0669	2.6625	1.0954	4.0570	2.1480	2.9132	3.0363	2.4213	1.7593		4.7387	4.6357	4.2396	2.4859	3.0660	2.5006
H11	3.3978	2.1657	4.5867	1.0919	5.8374	3.6425	2.4922	2.4859	4.8179	4.7387		1.7637	1.7745	6.7216	6.0557	5.9738
H12	2.7481	2.1671	4.1036	1.0941	5.0620	2.5001	2.5182	3.0660	4.3554	4.6357	1.7637		1.7671	6.0557	4.9929	5.2242
H13	2.6813	2.1554	4.0520	1.0914	4.9873	2.9414	3.0678	2.5006	4.6535	4.2396	1.7745	1.7671		5.9738	5.2242	4.8407
H14	3.3978	4.5867	2.1657	5.8374	1.0919	3.6425	4.8179	4.7387	2.4922	2.4859	6.7216	6.0557	5.9738		1.7637	1.7745
H15	2.7481	4.1036	2.1671	5.0620	1.0941	2.5001	4.3554	4.6357	2.5182	3.0660	6.0557	4.9929	5.2242	1.7637		1.7671
H16	2.6813	4.0520	2.1554	4.9873	1.0914	2.9414	4.6535	4.2396	3.0678	2.5006	5.9738	5.2242	4.8407	1.7745	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.014	N1	C2	H7	112.631
N1	C2	H8	107.647	N1	C3	C5	111.014
N1	C3	H9	112.631	N1	C3	H10	107.647
C2	N1	C3	113.776	C2	N1	H6	109.145
C2	C4	H11	111.103	C2	C4	H12	111.085
C2	C4	H13	110.315	C3	N1	H6	109.145
C3	C5	H14	111.103	C3	C5	H15	111.085
C3	C5	H16	110.315	C4	C2	H7	109.733
C4	C2	H8	109.485	C5	C3	H8	150.945
C5	C3	H10	109.485	H7	C2	H8	106.160
H9	C3	H10	106.160	H11	C4	H12	107.575
H11	C4	H13	108.733	H12	C4	H13	107.916
H14	C5	H15	107.575	H14	C5	H16	108.733
H15	C5	H16	107.916

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

using model chemistry: mPW1PW91/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.404
2	C	-0.123
3	C	-0.123
4	C	-0.344
5	C	-0.344
6	H	0.186
7	H	0.094
8	H	0.122
9	H	0.094
10	H	0.122
11	H	0.119
12	H	0.113
13	H	0.128
14	H	0.119
15	H	0.113
16	H	0.128

	x	y	z	Total
	-0.791	0.398	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	7.297	0.022	0.000
y	0.022	7.829	0.000
z	0.000	0.000	9.913

<r²>	186.358
(<r²>)^1/2	13.651

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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