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	hartrees
Energy at 0K	-212.397171
Energy at 298.15K	-212.410144
HF Energy	-212.397171
Nuclear repulsion energy	189.416470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3380	0.27
2	A'	3227	2919	80.02
3	A'	3209	2903	111.36
4	A'	3171	2869	44.47
5	A'	3153	2852	22.74
6	A'	3072	2779	180.79
7	A'	1649	1492	1.28
8	A'	1614	1460	2.90
9	A'	1606	1453	11.07
10	A'	1560	1411	1.84
11	A'	1519	1374	0.47
12	A'	1428	1292	5.47
13	A'	1329	1202	2.70
14	A'	1269	1148	17.72
15	A'	1123	1016	6.58
16	A'	960	869	2.36
17	A'	888	804	3.12
18	A'	813	735	76.36
19	A'	450	407	0.38
20	A'	275	249	1.34
21	A'	200	181	0.93
22	A'	120	108	1.59
23	A"	3227	2919	10.78
24	A"	3208	2902	35.81
25	A"	3165	2863	2.00
26	A"	3152	2851	38.56
27	A"	3064	2771	7.36
28	A"	1643	1486	42.38
29	A"	1636	1480	0.38
30	A"	1612	1458	3.47
31	A"	1601	1448	9.65
32	A"	1535	1388	8.62
33	A"	1480	1339	23.59
34	A"	1392	1259	2.14
35	A"	1248	1129	58.34
36	A"	1209	1094	6.90
37	A"	1145	1036	0.04
38	A"	1000	905	0.72
39	A"	864	782	0.43
40	A"	457	413	0.21
41	A"	275	249	0.51
42	A"	113	102	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.040	-0.268	0.000
C2	0.012	0.516	1.216
C3	0.012	0.516	-1.216
C4	0.012	-0.373	2.448
C5	0.012	-0.373	-2.448
H6	-0.714	-0.922	0.000
H7	-0.850	1.187	1.252
H8	0.894	1.149	1.228
H9	-0.850	1.187	-1.252
H10	0.894	1.149	-1.228
H11	0.005	0.225	3.352
H12	-0.865	-1.012	2.468
H13	0.889	-1.008	2.462
H14	0.005	0.225	-3.352
H15	-0.865	-1.012	-2.468
H16	0.889	-1.008	-2.462

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4472	1.4472	2.4506	2.4506	0.9986	2.1153	2.0596	2.1153	2.0596	3.3881	2.7323	2.7075	3.3881	2.7323	2.7075
C2	1.4472		2.4326	1.5194	3.7709	2.0190	1.0931	1.0850	2.6993	2.6738	2.1554	2.1616	2.1550	4.5775	4.0843	4.0769
C3	1.4472	2.4326		3.7709	1.5194	2.0190	2.6993	2.6738	1.0931	1.0850	4.5775	4.0843	4.0769	2.1554	2.1616	2.1550
C4	2.4506	1.5194	3.7709		4.8964	2.6121	2.1467	2.1409	4.1071	4.0748	1.0838	1.0856	1.0828	5.8309	5.0348	5.0279
C5	2.4506	3.7709	1.5194	4.8964		2.6121	4.1071	4.0748	2.1467	2.1409	5.8309	5.0348	5.0279	1.0838	1.0856	1.0828
H6	0.9986	2.0190	2.0190	2.6121	2.6121		2.4562	2.8951	2.4562	2.8951	3.6150	2.4745	2.9393	3.6150	2.4745	2.9393
H7	2.1153	1.0931	2.6993	2.1467	4.1071	2.4562		1.7447	2.5040	3.0317	2.4629	2.5125	3.0508	4.7804	4.3213	4.6514
H8	2.0596	1.0850	2.6738	2.1409	4.0748	2.8951	1.7447		3.0317	2.4550	2.4813	3.0499	2.4851	4.7555	4.6283	4.2736
H9	2.1153	2.6993	1.0931	4.1071	2.1467	2.4562	2.5040	3.0317		1.7447	4.7804	4.3213	4.6514	2.4629	2.5125	3.0508
H10	2.0596	2.6738	1.0850	4.0748	2.1409	2.8951	3.0317	2.4550	1.7447		4.7555	4.6283	4.2736	2.4813	3.0499	2.4851
H11	3.3881	2.1554	4.5775	1.0838	5.8309	3.6150	2.4629	2.4813	4.7804	4.7555		1.7514	1.7593	6.7038	6.0134	6.0085
H12	2.7323	2.1616	4.0843	1.0856	5.0348	2.4745	2.5125	3.0499	4.3213	4.6283	1.7514		1.7546	6.0134	4.9365	5.2330
H13	2.7075	2.1550	4.0769	1.0828	5.0279	2.9393	3.0508	2.4851	4.6514	4.2736	1.7593	1.7546		6.0085	5.2330	4.9236
H14	3.3881	4.5775	2.1554	5.8309	1.0838	3.6150	4.7804	4.7555	2.4629	2.4813	6.7038	6.0134	6.0085		1.7514	1.7593
H15	2.7323	4.0843	2.1616	5.0348	1.0856	2.4745	4.3213	4.6283	2.5125	3.0499	6.0134	4.9365	5.2330	1.7514		1.7546
H16	2.7075	4.0769	2.1550	5.0279	1.0828	2.9393	4.6514	4.2736	3.0508	2.4851	6.0085	5.2330	4.9236	1.7593	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.369	N1	C2	H7	111.994
N1	C2	H8	108.003	N1	C3	C5	111.369
N1	C3	H9	111.994	N1	C3	H10	108.003
C2	N1	C3	114.375	C2	N1	H6	109.921
C2	C4	H11	110.671	C2	C4	H12	111.061
C2	C4	H13	110.697	C3	N1	H6	109.921
C3	C5	H14	110.671	C3	C5	H15	111.061
C3	C5	H16	110.697	C4	C2	H7	109.424
C4	C2	H8	109.448	C5	C3	H8	151.584
C5	C3	H10	109.448	H7	C2	H8	106.450
H9	C3	H10	106.450	H11	C4	H12	107.673
H11	C4	H13	108.591	H12	C4	H13	108.037
H14	C5	H15	107.673	H14	C5	H16	108.591
H15	C5	H16	108.037

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.548
2	C	-0.602
3	C	-0.602
4	C	-1.217
5	C	-1.217
6	H	0.266
7	H	0.472
8	H	0.439
9	H	0.472
10	H	0.439
11	H	0.289
12	H	0.426
13	H	0.335
14	H	0.289
15	H	0.426
16	H	0.335

	x	y	z	Total
	-0.842	0.438	0.000	0.950
CHELPG
AIM
ESP

	x	y	z
x	7.616	-0.051	0.000
y	-0.051	8.208	0.000
z	0.000	0.000	10.079

<r²>	186.396
(<r²>)^1/2	13.653

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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