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	hartrees
Energy at 0K	-213.821898
Energy at 298.15K	-213.834521
HF Energy	-213.821898
Nuclear repulsion energy	187.681369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3383	0.31
2	A'	3113	3021	47.26
3	A'	3094	3002	70.40
4	A'	3040	2950	52.67
5	A'	3027	2938	13.73
6	A'	2920	2834	189.82
7	A'	1504	1459	1.74
8	A'	1473	1429	2.50
9	A'	1464	1421	13.01
10	A'	1411	1370	2.59
11	A'	1377	1336	0.73
12	A'	1305	1266	4.19
13	A'	1216	1180	1.55
14	A'	1154	1120	12.26
15	A'	1059	1027	7.59
16	A'	892	866	3.31
17	A'	818	794	0.99
18	A'	745	723	72.68
19	A'	423	410	0.21
20	A'	248	240	1.09
21	A'	186	180	0.92
22	A'	109	105	1.24
23	A"	3113	3021	11.15
24	A"	3093	3002	18.60
25	A"	3037	2947	2.05
26	A"	3026	2937	32.96
27	A"	2915	2829	17.63
28	A"	1494	1450	16.83
29	A"	1491	1447	9.05
30	A"	1470	1426	4.98
31	A"	1457	1414	8.68
32	A"	1389	1348	12.22
33	A"	1338	1299	23.54
34	A"	1271	1233	4.15
35	A"	1158	1123	52.87
36	A"	1103	1071	8.95
37	A"	1057	1026	1.38
38	A"	940	912	0.47
39	A"	800	776	0.37
40	A"	427	414	0.33
41	A"	248	241	0.59
42	A"	110	106	0.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.518	1.226
C3	0.017	0.518	-1.226
C4	0.017	-0.373	2.465
C5	0.017	-0.373	-2.465
H6	-0.786	-0.904	0.000
H7	-0.841	1.221	1.271
H8	0.927	1.138	1.217
H9	-0.841	1.221	-1.271
H10	0.927	1.138	-1.217
H11	0.039	0.235	3.380
H12	-0.888	-0.999	2.503
H13	0.891	-1.039	2.464
H14	0.039	0.235	-3.380
H15	-0.888	-0.999	-2.503
H16	0.891	-1.039	-2.464

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4613	1.4613	2.4670	2.4670	1.0189	2.1448	2.0767	2.1448	2.0767	3.4188	2.7579	2.7224	3.4188	2.7579	2.7224
C2	1.4613		2.4515	1.5263	3.7969	2.0420	1.1107	1.1012	2.7327	2.6792	2.1729	2.1797	2.1720	4.6145	4.1262	4.0984
C3	1.4613	2.4515		3.7969	1.5263	2.0420	2.7327	2.6792	1.1107	1.1012	4.6145	4.1262	4.0984	2.1729	2.1797	2.1720
C4	2.4670	1.5263	3.7969		4.9302	2.6466	2.1689	2.1611	4.1522	4.0825	1.0989	1.1008	1.0983	5.8768	5.0889	5.0495
C5	2.4670	3.7969	1.5263	4.9302		2.6466	4.1522	4.0825	2.1689	2.1611	5.8768	5.0889	5.0495	1.0989	1.1008	1.0983
H6	1.0189	2.0420	2.0420	2.6466	2.6466		2.4772	2.9303	2.4772	2.9303	3.6612	2.5073	2.9834	3.6612	2.5073	2.9834
H7	2.1448	1.1107	2.7327	2.1689	4.1522	2.4772		1.7709	2.5428	3.0535	2.4889	2.5393	3.0868	4.8357	4.3795	4.6965
H8	2.0767	1.1012	2.6792	2.1611	4.0825	2.9303	1.7709		3.0535	2.4333	2.5067	3.0847	2.5088	4.7679	4.6582	4.2758
H9	2.1448	2.7327	1.1107	4.1522	2.1689	2.4772	2.5428	3.0535		1.7709	4.8357	4.3795	4.6965	2.4889	2.5393	3.0868
H10	2.0767	2.6792	1.1012	4.0825	2.1611	2.9303	3.0535	2.4333	1.7709		4.7679	4.6582	4.2758	2.5067	3.0847	2.5088
H11	3.4188	2.1729	4.6145	1.0989	5.8768	3.6612	2.4889	2.5067	4.8357	4.7679		1.7749	1.7852	6.7601	6.0825	6.0411
H12	2.7579	2.1797	4.1262	1.1008	5.0889	2.5073	2.5393	3.0847	4.3795	4.6582	1.7749		1.7798	6.0825	5.0069	5.2761
H13	2.7224	2.1720	4.0984	1.0983	5.0495	2.9834	3.0868	2.5088	4.6965	4.2758	1.7852	1.7798		6.0411	5.2761	4.9271
H14	3.4188	4.6145	2.1729	5.8768	1.0989	3.6612	4.8357	4.7679	2.4889	2.5067	6.7601	6.0825	6.0411		1.7749	1.7852
H15	2.7579	4.1262	2.1797	5.0889	1.1008	2.5073	4.3795	4.6582	2.5393	3.0847	6.0825	5.0069	5.2761	1.7749		1.7798
H16	2.7224	4.0984	2.1720	5.0495	1.0983	2.9834	4.6965	4.2758	3.0868	2.5088	6.0411	5.2761	4.9271	1.7852	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.307	N1	C2	H7	112.290
N1	C2	H8	107.439	N1	C3	C5	111.307
N1	C3	H9	112.290	N1	C3	H10	107.439
C2	N1	C3	114.036	C2	N1	H6	109.551
C2	C4	H11	110.671	C2	C4	H12	111.093
C2	C4	H13	110.639	C3	N1	H6	109.551
C3	C5	H14	110.671	C3	C5	H15	111.093
C3	C5	H16	110.639	C4	C2	H7	109.657
C4	C2	H8	109.605	C5	C3	H8	151.087
C5	C3	H10	109.605	H7	C2	H8	106.376
H9	C3	H10	106.376	H11	C4	H12	107.589
H11	C4	H13	108.682	H12	C4	H13	108.058
H14	C5	H15	107.589	H14	C5	H16	108.682
H15	C5	H16	108.058

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.353
2	C	1.117
3	C	1.117
4	C	0.876
5	C	0.876
6	H	-0.062
7	H	-0.464
8	H	-0.513
9	H	-0.464
10	H	-0.513
11	H	-0.270
12	H	-0.306
13	H	-0.233
14	H	-0.270
15	H	-0.306
16	H	-0.233

	x	y	z	Total
	-0.764	0.430	0.000	0.877
CHELPG
AIM
ESP

	x	y	z
x	8.386	-0.172	0.000
y	-0.172	9.201	0.000
z	0.000	0.000	11.432

<r²>	189.294
(<r²>)^1/2	13.758

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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