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	hartrees
Energy at 0K	-213.555847
Energy at 298.15K	-213.568573
HF Energy	-213.555847
Nuclear repulsion energy	188.616003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3369	0.50
2	A'	3156	3035	32.78
3	A'	3133	3014	58.11
4	A'	3058	2941	64.38
5	A'	3052	2936	10.47
6	A'	2932	2820	183.69
7	A'	1504	1447	1.26
8	A'	1474	1418	2.38
9	A'	1460	1404	14.93
10	A'	1422	1368	2.24
11	A'	1373	1321	0.69
12	A'	1311	1261	3.80
13	A'	1229	1182	1.48
14	A'	1165	1121	16.12
15	A'	1086	1045	8.19
16	A'	909	874	7.35
17	A'	825	793	1.82
18	A'	788	757	68.54
19	A'	430	414	0.25
20	A'	266	256	0.56
21	A'	185	178	0.68
22	A'	112	108	0.93
23	A"	3155	3035	12.15
24	A"	3133	3014	10.69
25	A"	3057	2940	2.85
26	A"	3051	2935	27.90
27	A"	2927	2815	14.59
28	A"	1504	1447	34.78
29	A"	1488	1431	0.43
30	A"	1470	1414	5.47
31	A"	1456	1400	3.69
32	A"	1391	1338	17.38
33	A"	1342	1291	34.98
34	A"	1272	1224	3.61
35	A"	1200	1154	44.05
36	A"	1107	1065	5.54
37	A"	1069	1028	5.39
38	A"	959	923	0.11
39	A"	807	776	0.29
40	A"	426	409	0.61
41	A"	265	255	0.76
42	A"	120	115	1.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.515	1.213
C3	0.017	0.515	-1.213
C4	0.017	-0.372	2.445
C5	0.017	-0.372	-2.445
H6	-0.809	-0.879	0.000
H7	-0.836	1.231	1.264
H8	0.930	1.137	1.206
H9	-0.836	1.231	-1.264
H10	0.930	1.137	-1.206
H11	0.075	0.226	3.366
H12	-0.904	-0.976	2.499
H13	0.872	-1.064	2.418
H14	0.075	0.226	-3.366
H15	-0.904	-0.976	-2.499
H16	0.872	-1.064	-2.418

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4500	1.4500	2.4463	2.4463	1.0215	2.1457	2.0718	2.1457	2.0718	3.4045	2.7532	2.6826	3.4045	2.7532	2.6826
C2	1.4500		2.4269	1.5173	3.7640	2.0248	1.1146	1.1047	2.7163	2.6598	2.1729	2.1738	2.1626	4.5893	4.1055	4.0516
C3	1.4500	2.4269		3.7640	1.5173	2.0248	2.7163	2.6598	1.1146	1.1047	4.5893	4.1055	4.0516	2.1729	2.1738	2.1626
C4	2.4463	1.5173	3.7640		4.8891	2.6298	2.1654	2.1550	4.1292	4.0543	1.1003	1.1030	1.1003	5.8419	5.0648	4.9858
C5	2.4463	3.7640	1.5173	4.8891		2.6298	4.1292	4.0543	2.1654	2.1550	5.8419	5.0648	4.9858	1.1003	1.1030	1.1003
H6	1.0215	2.0248	2.0248	2.6298	2.6298		2.4599	2.9232	2.4599	2.9232	3.6517	2.5027	2.9509	3.6517	2.5027	2.9509
H7	2.1457	1.1146	2.7163	2.1654	4.1292	2.4599		1.7696	2.5283	3.0382	2.5014	2.5299	3.0847	4.8249	4.3631	4.6631
H8	2.0718	1.1047	2.6598	2.1550	4.0543	2.9232	1.7696		3.0382	2.4122	2.4956	3.0824	2.5138	4.7402	4.6430	4.2410
H9	2.1457	2.7163	1.1146	4.1292	2.1654	2.4599	2.5283	3.0382		1.7696	4.8249	4.3631	4.6631	2.5014	2.5299	3.0847
H10	2.0718	2.6598	1.1047	4.0543	2.1550	2.9232	3.0382	2.4122	1.7696		4.7402	4.6430	4.2410	2.4956	3.0824	2.5138
H11	3.4045	2.1729	4.5893	1.1003	5.8419	3.6517	2.5014	2.4956	4.8249	4.7402		1.7764	1.7888	6.7327	6.0668	5.9803
H12	2.7532	2.1738	4.1055	1.1030	5.0648	2.5027	2.5299	3.0824	4.3631	4.6430	1.7764		1.7796	6.0668	4.9980	5.2288
H13	2.6826	2.1626	4.0516	1.1003	4.9858	2.9509	3.0847	2.5138	4.6631	4.2410	1.7888	1.7796		5.9803	5.2288	4.8367
H14	3.4045	4.5893	2.1729	5.8419	1.1003	3.6517	4.8249	4.7402	2.5014	2.4956	6.7327	6.0668	5.9803		1.7764	1.7888
H15	2.7532	4.1055	2.1738	5.0648	1.1030	2.5027	4.3631	4.6430	2.5299	3.0824	6.0668	4.9980	5.2288	1.7764		1.7796
H16	2.6826	4.0516	2.1626	4.9858	1.1003	2.9509	4.6631	4.2410	3.0847	2.5138	5.9803	5.2288	4.8367	1.7888	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.038	N1	C2	H7	112.923
N1	C2	H8	107.614	N1	C3	C5	111.038
N1	C3	H9	112.923	N1	C3	H10	107.614
C2	N1	C3	113.619	C2	N1	H6	108.780
C2	C4	H11	111.224	C2	C4	H12	111.127
C2	C4	H13	110.400	C3	N1	H6	108.780
C3	C5	H14	111.224	C3	C5	H15	111.127
C3	C5	H16	110.400	C4	C2	H7	109.776
C4	C2	H8	109.539	C5	C3	H8	151.014
C5	C3	H10	109.539	H7	C2	H8	105.754
H9	C3	H10	105.754	H11	C4	H12	107.464
H11	C4	H13	108.755	H12	C4	H13	107.743
H14	C5	H15	107.464	H14	C5	H16	108.755
H15	C5	H16	107.743

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	N	-0.252
2	C	-0.009
3	C	-0.009
4	C	-0.085
5	C	-0.085
6	H	0.085
7	H	0.011
8	H	0.039
9	H	0.011
10	H	0.039
11	H	0.040
12	H	0.038
13	H	0.050
14	H	0.040
15	H	0.038
16	H	0.050

	x	y	z	Total
	-0.715	0.293	0.000	0.772
CHELPG
AIM
ESP

	x	y	z
x	7.171	0.059	0.000
y	0.059	7.673	0.000
z	0.000	0.000	9.785

<r²>	186.410
(<r²>)^1/2	13.653

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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