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	hartrees
Energy at 0K	-210.888357
Energy at 298.15K	-210.900537
HF Energy	-210.888357
Nuclear repulsion energy	183.872702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3136	20.87
2	A'	3427	3131	1.42
3	A'	3415	3120	2.58
4	A'	3331	3043	8.03
5	A'	3251	2970	1.59
6	A'	3186	2911	39.74
7	A'	1655	1512	3.81
8	A'	1639	1497	7.08
9	A'	1632	1491	1.40
10	A'	1530	1397	0.71
11	A'	1468	1341	0.68
12	A'	1379	1259	1.34
13	A'	1310	1197	2.23
14	A'	1193	1090	7.17
15	A'	1100	1005	0.42
16	A'	994	908	24.84
17	A'	862	787	7.02
18	A'	789	721	25.23
19	A'	422	385	0.03
20	A'	221	202	1.69
21	A'	186	170	1.03
22	A'	107	98	1.93
23	A"	3427	3131	0.41
24	A"	3415	3120	0.44
25	A"	3334	3046	0.20
26	A"	3251	2970	2.42
27	A"	3187	2912	5.34
28	A"	1653	1510	0.00
29	A"	1639	1498	0.08
30	A"	1628	1487	4.22
31	A"	1543	1410	4.44
32	A"	1526	1394	2.84
33	A"	1408	1286	40.98
34	A"	1343	1227	3.35
35	A"	1160	1060	3.67
36	A"	1123	1026	9.20
37	A"	1108	1013	9.90
38	A"	984	899	0.36
39	A"	842	769	1.19
40	A"	411	375	0.61
41	A"	222	203	0.56
42	A"	125	114	0.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.020	-0.373	0.000
C2	0.020	0.523	1.236
C3	0.020	0.523	-1.236
C4	0.020	-0.350	2.523
C5	0.020	-0.350	-2.523
H6	-0.958	-0.814	0.000
H7	-0.840	1.240	1.264
H8	0.952	1.129	1.198
H9	-0.840	1.240	-1.264
H10	0.952	1.129	-1.198
H11	0.080	0.292	3.423
H12	-0.905	-0.953	2.587
H13	0.885	-1.037	2.517
H14	0.080	0.292	-3.423
H15	-0.905	-0.953	-2.587
H16	0.885	-1.037	-2.517

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5271	1.5271	2.5233	2.5233	1.0726	2.2225	2.1354	2.2225	2.1354	3.4871	2.8082	2.7434	3.4871	2.8082	2.7434
C2	1.5271		2.4725	1.5552	3.8596	2.0672	1.1200	1.1122	2.7393	2.6756	2.1995	2.2048	2.1967	4.6651	4.2018	4.1561
C3	1.5271	2.4725		3.8596	1.5552	2.0672	2.7393	2.6756	1.1200	1.1122	4.6651	4.2018	4.1561	2.1995	2.2048	2.1967
C4	2.5233	1.5552	3.8596		5.0465	2.7456	2.2030	2.1939	4.1963	4.1110	1.1063	1.1064	1.1052	5.9807	5.2285	5.1602
C5	2.5233	3.8596	1.5552	5.0465		2.7456	4.1963	4.1110	2.2030	2.1939	5.9807	5.2285	5.1602	1.1063	1.1064	1.1052
H6	1.0726	2.0672	2.0672	2.7456	2.7456		2.4145	2.9761	2.4145	2.9761	3.7436	2.5915	3.1277	3.7436	2.5915	3.1277
H7	2.2225	1.1200	2.7393	2.2030	4.1963	2.4145		1.7968	2.5276	3.0467	2.5313	2.5623	3.1200	4.8692	4.4322	4.7391
H8	2.1354	1.1122	2.6756	2.1939	4.1110	2.9761	1.7968		3.0467	2.3951	2.5323	3.1171	2.5378	4.7757	4.7021	4.3010
H9	2.2225	2.7393	1.1200	4.1963	2.2030	2.4145	2.5276	3.0467		1.7968	4.8692	4.4322	4.7391	2.5313	2.5623	3.1200
H10	2.1354	2.6756	1.1122	4.1110	2.1939	2.9761	3.0467	2.3951	1.7968		4.7757	4.7021	4.3010	2.5323	3.1171	2.5378
H11	3.4871	2.1995	4.6651	1.1063	5.9807	3.7436	2.5313	2.5323	4.8692	4.7757		1.7940	1.7984	6.8453	6.2160	6.1397
H12	2.8082	2.2048	4.2018	1.1064	5.2285	2.5915	2.5623	3.1171	4.4322	4.7021	1.7940		1.7938	6.2160	5.1744	5.4099
H13	2.7434	2.1967	4.1561	1.1052	5.1602	3.1277	3.1200	2.5378	4.7391	4.3010	1.7984	1.7938		6.1397	5.4099	5.0344
H14	3.4871	4.6651	2.1995	5.9807	1.1063	3.7436	4.8692	4.7757	2.5313	2.5323	6.8453	6.2160	6.1397		1.7940	1.7984
H15	2.8082	4.2018	2.2048	5.2285	1.1064	2.5915	4.4322	4.7021	2.5623	3.1171	6.2160	5.1744	5.4099	1.7940		1.7938
H16	2.7434	4.1561	2.1967	5.1602	1.1052	3.1277	4.7391	4.3010	3.1200	2.5378	6.1397	5.4099	5.0344	1.7984	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.896	N1	C2	H7	113.297
N1	C2	H8	106.959	N1	C3	C5	109.896
N1	C3	H9	113.297	N1	C3	H10	106.959
C2	N1	C3	108.099	C2	N1	H6	103.966
C2	C4	H11	110.325	C2	C4	H12	110.735
C2	C4	H13	110.167	C3	N1	H6	103.966
C3	C5	H14	110.325	C3	C5	H15	110.735
C3	C5	H16	110.167	C4	C2	H7	109.805
C4	C2	H8	109.552	C5	C3	H8	151.630
C5	C3	H10	109.552	H7	C2	H8	107.211
H9	C3	H10	107.211	H11	C4	H12	108.339
H11	C4	H13	108.818	H12	C4	H13	108.396
H14	C5	H15	108.339	H14	C5	H16	108.818
H15	C5	H16	108.396

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

using model chemistry: PBEPBE/STO-3G

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	-0.284
2	C	-0.080
3	C	-0.080
4	C	-0.233
5	C	-0.233
6	H	0.147
7	H	0.062
8	H	0.079
9	H	0.062
10	H	0.079
11	H	0.079
12	H	0.075
13	H	0.087
14	H	0.079
15	H	0.075
16	H	0.087

	x	y	z	Total
	-1.015	0.805	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	3.560	0.242	0.000
y	0.242	3.642	0.000
z	0.000	0.000	5.090

<r²>	193.194
(<r²>)^1/2	13.899

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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