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	hartrees
Energy at 0K	-213.739248
Energy at 298.15K	-213.751899
HF Energy	-213.739248
Nuclear repulsion energy	189.549865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3386	0.13
2	A'	3142	3008	41.23
3	A'	3123	2989	65.53
4	A'	3060	2929	64.32
5	A'	3054	2923	4.53
6	A'	2942	2816	176.54
7	A'	1529	1463	1.93
8	A'	1500	1436	2.34
9	A'	1489	1425	14.29
10	A'	1428	1366	3.85
11	A'	1394	1334	0.92
12	A'	1318	1261	4.29
13	A'	1233	1180	1.56
14	A'	1170	1120	13.82
15	A'	1076	1030	7.84
16	A'	902	863	4.59
17	A'	823	788	1.09
18	A'	756	723	74.87
19	A'	422	404	0.36
20	A'	253	242	0.78
21	A'	178	170	0.74
22	A'	106	102	0.98
23	A"	3142	3008	12.39
24	A"	3123	2989	14.50
25	A"	3059	2928	7.88
26	A"	3053	2922	23.66
27	A"	2939	2813	15.00
28	A"	1517	1452	5.39
29	A"	1504	1439	9.51
30	A"	1496	1432	10.27
31	A"	1477	1413	17.79
32	A"	1407	1346	12.69
33	A"	1356	1297	25.32
34	A"	1284	1229	3.80
35	A"	1186	1135	51.97
36	A"	1115	1067	7.43
37	A"	1070	1025	3.05
38	A"	953	912	0.19
39	A"	805	771	0.43
40	A"	417	399	0.50
41	A"	251	241	0.68
42	A"	115	110	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.276	0.000
C2	0.017	0.515	1.212
C3	0.017	0.515	-1.212
C4	0.017	-0.371	2.438
C5	0.017	-0.371	-2.438
H6	-0.781	-0.897	0.000
H7	-0.831	1.216	1.258
H8	0.919	1.130	1.204
H9	-0.831	1.216	-1.258
H10	0.919	1.130	-1.204
H11	0.057	0.223	3.349
H12	-0.887	-0.979	2.480
H13	0.872	-1.042	2.421
H14	0.057	0.223	-3.349
H15	-0.887	-0.979	-2.480
H16	0.872	-1.042	-2.421

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4470	1.4470	2.4400	2.4400	1.0111	2.1274	2.0587	2.1274	2.0587	3.3865	2.7317	2.6796	3.3865	2.7317	2.6796
C2	1.4470		2.4235	1.5127	3.7558	2.0245	1.1008	1.0915	2.7033	2.6505	2.1579	2.1581	2.1491	4.5707	4.0840	4.0440
C3	1.4470	2.4235		3.7558	1.5127	2.0245	2.7033	2.6505	1.1008	1.0915	4.5707	4.0840	4.0440	2.1579	2.1581	2.1491
C4	2.4400	1.5127	3.7558		4.8764	2.6189	2.1514	2.1422	4.1104	4.0407	1.0880	1.0901	1.0875	5.8180	5.0376	4.9795
C5	2.4400	3.7558	1.5127	4.8764		2.6189	4.1104	4.0407	2.1514	2.1422	5.8180	5.0376	4.9795	1.0880	1.0901	1.0875
H6	1.0111	2.0245	2.0245	2.6189	2.6189		2.4595	2.9062	2.4595	2.9062	3.6296	2.4838	2.9352	3.6296	2.4838	2.9352
H7	2.1274	1.1008	2.7033	2.1514	4.1104	2.4595		1.7523	2.5155	3.0209	2.4797	2.5132	3.0580	4.7958	4.3352	4.6403
H8	2.0587	1.0915	2.6505	2.1422	4.0407	2.9062	1.7523		3.0209	2.4071	2.4841	3.0556	2.4903	4.7218	4.6127	4.2259
H9	2.1274	2.7033	1.1008	4.1104	2.1514	2.4595	2.5155	3.0209		1.7523	4.7958	4.3352	4.6403	2.4797	2.5132	3.0580
H10	2.0587	2.6505	1.0915	4.0407	2.1422	2.9062	3.0209	2.4071	1.7523		4.7218	4.6127	4.2259	2.4841	3.0556	2.4903
H11	3.3865	2.1579	4.5707	1.0880	5.8180	3.6296	2.4797	2.4841	4.7958	4.7218		1.7576	1.7681	6.6988	6.0265	5.9635
H12	2.7317	2.1581	4.0840	1.0901	5.0376	2.4838	2.5132	3.0556	4.3352	4.6127	1.7576		1.7608	6.0265	4.9604	5.2077
H13	2.6796	2.1491	4.0440	1.0875	4.9795	2.9352	3.0580	2.4903	4.6403	4.2259	1.7681	1.7608		5.9635	5.2077	4.8423
H14	3.3865	4.5707	2.1579	5.8180	1.0880	3.6296	4.7958	4.7218	2.4797	2.4841	6.6988	6.0265	5.9635		1.7576	1.7681
H15	2.7317	4.0840	2.1581	5.0376	1.0901	2.4838	4.3352	4.6127	2.5132	3.0556	6.0265	4.9604	5.2077	1.7576		1.7608
H16	2.6796	4.0440	2.1491	4.9795	1.0875	2.9352	4.6403	4.2259	3.0580	2.4903	5.9635	5.2077	4.8423	1.7681	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.037	N1	C2	H7	112.524
N1	C2	H8	107.557	N1	C3	C5	111.037
N1	C3	H9	112.524	N1	C3	H10	107.557
C2	N1	C3	113.732	C2	N1	H6	109.620
C2	C4	H11	111.093	C2	C4	H12	110.982
C2	C4	H13	110.409	C3	N1	H6	109.620
C3	C5	H14	111.093	C3	C5	H15	110.982
C3	C5	H16	110.409	C4	C2	H7	109.808
C4	C2	H8	109.623	C5	C3	H8	151.001
C5	C3	H10	109.623	H7	C2	H8	106.122
H9	C3	H10	106.122	H11	C4	H12	107.601
H11	C4	H13	108.726	H12	C4	H13	107.917
H14	C5	H15	107.601	H14	C5	H16	108.726
H15	C5	H16	107.917

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

using model chemistry: B1B95/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	-0.218
2	C	-0.106
3	C	-0.106
4	C	-0.356
5	C	-0.356
6	H	0.116
7	H	0.071
8	H	0.105
9	H	0.071
10	H	0.105
11	H	0.111
12	H	0.106
13	H	0.121
14	H	0.111
15	H	0.106
16	H	0.121

	x	y	z	Total
	-0.727	0.349	0.000	0.806
CHELPG
AIM
ESP

	x	y	z
x	7.702	-0.020	0.000
y	-0.020	8.314	0.000
z	0.000	0.000	10.573

<r²>	185.282
(<r²>)^1/2	13.612

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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