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	hartrees
Energy at 0K	-213.566118
Energy at 298.15K	-213.578658
HF Energy	-213.566118
Nuclear repulsion energy	187.619307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3365	0.93
2	A'	3054	3019	39.49
3	A'	3035	3000	61.04
4	A'	2970	2936	59.82
5	A'	2964	2931	10.03
6	A'	2836	2804	194.89
7	A'	1477	1461	2.70
8	A'	1453	1436	2.62
9	A'	1442	1425	16.26
10	A'	1377	1362	3.68
11	A'	1350	1335	1.70
12	A'	1275	1261	3.35
13	A'	1191	1178	1.33
14	A'	1127	1114	11.93
15	A'	1036	1024	7.39
16	A'	879	869	6.34
17	A'	803	794	1.10
18	A'	734	726	82.16
19	A'	415	410	0.19
20	A'	254	251	0.80
21	A'	179	177	0.86
22	A'	105	104	1.16
23	A"	3054	3019	10.33
24	A"	3035	3000	14.63
25	A"	2969	2935	21.91
26	A"	2963	2929	9.08
27	A"	2831	2799	21.94
28	A"	1466	1450	4.44
29	A"	1456	1440	7.06
30	A"	1448	1431	11.75
31	A"	1429	1412	12.16
32	A"	1361	1345	15.24
33	A"	1309	1294	26.87
34	A"	1242	1228	5.47
35	A"	1131	1118	53.71
36	A"	1078	1066	12.82
37	A"	1036	1024	2.28
38	A"	922	911	0.39
39	A"	787	778	0.36
40	A"	417	412	0.54
41	A"	253	250	0.63
42	A"	111	109	1.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.517	1.225
C3	0.017	0.517	-1.225
C4	0.017	-0.372	2.464
C5	0.017	-0.372	-2.464
H6	-0.796	-0.903	0.000
H7	-0.839	1.229	1.275
H8	0.930	1.137	1.217
H9	-0.839	1.229	-1.275
H10	0.930	1.137	-1.217
H11	0.056	0.233	3.381
H12	-0.896	-0.987	2.512
H13	0.882	-1.050	2.453
H14	0.056	0.233	-3.381
H15	-0.896	-0.987	-2.512
H16	0.882	-1.050	-2.453

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4616	1.4616	2.4656	2.4656	1.0242	2.1528	2.0787	2.1528	2.0787	3.4202	2.7646	2.7128	3.4202	2.7646	2.7128
C2	1.4616		2.4498	1.5253	3.7945	2.0441	1.1145	1.1036	2.7362	2.6793	2.1755	2.1803	2.1713	4.6152	4.1305	4.0907
C3	1.4616	2.4498		3.7945	1.5253	2.0441	2.7362	2.6793	1.1145	1.1036	4.6152	4.1305	4.0907	2.1755	2.1803	2.1713
C4	2.4656	1.5253	3.7945		4.9277	2.6482	2.1706	2.1603	4.1560	4.0813	1.0997	1.1018	1.0992	5.8766	5.0960	5.0383
C5	2.4656	3.7945	1.5253	4.9277		2.6482	4.1560	4.0813	2.1706	2.1603	5.8766	5.0960	5.0383	1.0997	1.1018	1.0992
H6	1.0242	2.0441	2.0441	2.6482	2.6482		2.4841	2.9360	2.4841	2.9360	3.6673	2.5153	2.9757	3.6673	2.5153	2.9757
H7	2.1528	1.1145	2.7362	2.1706	4.1560	2.4841		1.7731	2.5490	3.0571	2.4966	2.5388	3.0899	4.8447	4.3876	4.6961
H8	2.0787	1.1036	2.6793	2.1603	4.0813	2.9360	1.7731		3.0571	2.4331	2.5036	3.0861	2.5128	4.7668	4.6634	4.2722
H9	2.1528	2.7362	1.1145	4.1560	2.1706	2.4841	2.5490	3.0571		1.7731	4.8447	4.3876	4.6961	2.4966	2.5388	3.0899
H10	2.0787	2.6793	1.1036	4.0813	2.1603	2.9360	3.0571	2.4331	1.7731		4.7668	4.6634	4.2722	2.5036	3.0861	2.5128
H11	3.4202	2.1755	4.6152	1.0997	5.8766	3.6673	2.4966	2.5036	4.8447	4.7668		1.7750	1.7862	6.7627	6.0930	6.0307
H12	2.7646	2.1803	4.1305	1.1018	5.0960	2.5153	2.5388	3.0861	4.3876	4.6634	1.7750		1.7802	6.0930	5.0237	5.2741
H13	2.7128	2.1713	4.0907	1.0992	5.0383	2.9757	3.0899	2.5128	4.6961	4.2722	1.7862	1.7802		6.0307	5.2741	4.9061
H14	3.4202	4.6152	2.1755	5.8766	1.0997	3.6673	4.8447	4.7668	2.4966	2.5036	6.7627	6.0930	6.0307		1.7750	1.7862
H15	2.7646	4.1305	2.1803	5.0960	1.1018	2.5153	4.3876	4.6634	2.5388	3.0861	6.0930	5.0237	5.2741	1.7750		1.7802
H16	2.7128	4.0907	2.1713	5.0383	1.0992	2.9757	4.6961	4.2722	3.0899	2.5128	6.0307	5.2741	4.9061	1.7862	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.255	N1	C2	H7	112.680
N1	C2	H8	107.445	N1	C3	C5	111.255
N1	C3	H9	112.680	N1	C3	H10	107.445
C2	N1	C3	113.877	C2	N1	H6	109.379
C2	C4	H11	110.902	C2	C4	H12	111.158
C2	C4	H13	110.600	C3	N1	H6	109.379
C3	C5	H14	110.902	C3	C5	H15	111.158
C3	C5	H16	110.600	C4	C2	H7	109.649
C4	C2	H8	109.480	C5	C3	H8	151.043
C5	C3	H10	109.480	H7	C2	H8	106.144
H9	C3	H10	106.144	H11	C4	H12	107.461
H11	C4	H13	108.641	H12	C4	H13	107.959
H14	C5	H15	107.461	H14	C5	H16	108.641
H15	C5	H16	107.959

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.240
2	C	-0.170
3	C	-0.170
4	C	-0.355
5	C	-0.355
6	H	0.181
7	H	0.084
8	H	0.114
9	H	0.084
10	H	0.114
11	H	0.120
12	H	0.110
13	H	0.126
14	H	0.120
15	H	0.110
16	H	0.126

	x	y	z	Total
	-0.765	0.359	0.000	0.845
CHELPG
AIM
ESP

	x	y	z
x	8.125	-0.078	0.000
y	-0.078	8.677	0.000
z	0.000	0.000	10.990

<r²>	189.150
(<r²>)^1/2	13.753

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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