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	hartrees
Energy at 0K	-213.569678
Energy at 298.15K	-213.582204
HF Energy	-213.569678
Nuclear repulsion energy	187.806095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3379	1.05
2	A'	3049	3028	39.24
3	A'	3030	3009	61.27
4	A'	2966	2946	45.27
5	A'	2959	2938	24.98
6	A'	2833	2814	189.06
7	A'	1475	1464	1.95
8	A'	1449	1439	2.07
9	A'	1438	1428	14.77
10	A'	1371	1362	4.37
11	A'	1346	1337	0.87
12	A'	1272	1263	3.52
13	A'	1191	1183	1.19
14	A'	1124	1117	10.37
15	A'	1034	1026	7.46
16	A'	877	871	5.98
17	A'	799	794	1.25
18	A'	730	725	72.07
19	A'	413	410	0.21
20	A'	247	245	0.55
21	A'	178	176	0.76
22	A'	105	104	0.88
23	A"	3049	3028	11.79
24	A"	3030	3009	13.31
25	A"	2966	2946	27.36
26	A"	2957	2937	3.99
27	A"	2829	2810	20.95
28	A"	1464	1453	3.79
29	A"	1453	1443	7.46
30	A"	1445	1435	10.58
31	A"	1425	1415	11.65
32	A"	1355	1346	12.21
33	A"	1304	1295	28.69
34	A"	1239	1231	5.13
35	A"	1132	1124	53.90
36	A"	1075	1067	12.33
37	A"	1034	1027	2.67
38	A"	919	913	0.33
39	A"	785	779	0.38
40	A"	412	409	0.48
41	A"	247	246	0.76
42	A"	118	117	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.518	1.224
C3	0.017	0.518	-1.224
C4	0.017	-0.373	2.460
C5	0.017	-0.373	-2.460
H6	-0.798	-0.897	0.000
H7	-0.837	1.230	1.274
H8	0.930	1.137	1.214
H9	-0.837	1.230	-1.274
H10	0.930	1.137	-1.214
H11	0.064	0.227	3.379
H12	-0.899	-0.982	2.509
H13	0.876	-1.057	2.441
H14	0.064	0.227	-3.379
H15	-0.899	-0.982	-2.509
H16	0.876	-1.057	-2.441

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4603	1.4603	2.4621	2.4621	1.0232	2.1520	2.0766	2.1520	2.0766	3.4170	2.7621	2.7026	3.4170	2.7621	2.7026
C2	1.4603		2.4474	1.5244	3.7903	2.0407	1.1133	1.1028	2.7344	2.6757	2.1754	2.1777	2.1684	4.6122	4.1260	4.0807
C3	1.4603	2.4474		3.7903	1.5244	2.0407	2.7344	2.6757	1.1133	1.1028	4.6122	4.1260	4.0807	2.1754	2.1777	2.1684
C4	2.4621	1.5244	3.7903		4.9205	2.6442	2.1698	2.1604	4.1531	4.0763	1.0987	1.1009	1.0982	5.8703	5.0896	5.0231
C5	2.4621	3.7903	1.5244	4.9205		2.6442	4.1531	4.0763	2.1698	2.1604	5.8703	5.0896	5.0231	1.0987	1.1009	1.0982
H6	1.0232	2.0407	2.0407	2.6442	2.6442		2.4801	2.9322	2.4801	2.9322	3.6641	2.5126	2.9649	3.6641	2.5126	2.9649
H7	2.1520	1.1133	2.7344	2.1698	4.1531	2.4801		1.7702	2.5486	3.0532	2.4997	2.5348	3.0871	4.8448	4.3834	4.6877
H8	2.0766	1.1028	2.6757	2.1604	4.0763	2.9322	1.7702		3.0532	2.4283	2.5027	3.0842	2.5146	4.7617	4.6581	4.2638
H9	2.1520	2.7344	1.1133	4.1531	2.1698	2.4801	2.5486	3.0532		1.7702	4.8448	4.3834	4.6877	2.4997	2.5348	3.0871
H10	2.0766	2.6757	1.1028	4.0763	2.1604	2.9322	3.0532	2.4283	1.7702		4.7617	4.6581	4.2638	2.5027	3.0842	2.5146
H11	3.4170	2.1754	4.6122	1.0987	5.8703	3.6641	2.4997	2.5027	4.8448	4.7617		1.7740	1.7855	6.7581	6.0877	6.0154
H12	2.7621	2.1777	4.1260	1.1009	5.0896	2.5126	2.5348	3.0842	4.3834	4.6581	1.7740		1.7780	6.0877	5.0182	5.2596
H13	2.7026	2.1684	4.0807	1.0982	5.0231	2.9649	3.0871	2.5146	4.6877	4.2638	1.7855	1.7780		6.0154	5.2596	4.8827
H14	3.4170	4.6122	2.1754	5.8703	1.0987	3.6641	4.8448	4.7617	2.4997	2.5027	6.7581	6.0877	6.0154		1.7740	1.7855
H15	2.7621	4.1260	2.1777	5.0896	1.1009	2.5126	4.3834	4.6581	2.5348	3.0842	6.0877	5.0182	5.2596	1.7740		1.7780
H16	2.7026	4.0807	2.1684	5.0231	1.0982	2.9649	4.6877	4.2638	3.0871	2.5146	6.0154	5.2596	4.8827	1.7855	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.134	N1	C2	H7	112.784
N1	C2	H8	107.401	N1	C3	C5	111.134
N1	C3	H9	112.784	N1	C3	H10	107.401
C2	N1	C3	113.851	C2	N1	H6	109.249
C2	C4	H11	111.016	C2	C4	H12	111.071
C2	C4	H13	110.491	C3	N1	H6	109.249
C3	C5	H14	111.016	C3	C5	H15	111.071
C3	C5	H16	110.491	C4	C2	H7	109.714
C4	C2	H8	109.590	C5	C3	H8	150.969
C5	C3	H10	109.590	H7	C2	H8	106.029
H9	C3	H10	106.029	H11	C4	H12	107.520
H11	C4	H13	108.724	H12	C4	H13	107.900
H14	C5	H15	107.520	H14	C5	H16	108.724
H15	C5	H16	107.900

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.180
2	C	-0.051
3	C	-0.051
4	C	-0.291
5	C	-0.291
6	H	0.087
7	H	0.039
8	H	0.076
9	H	0.039
10	H	0.076
11	H	0.090
12	H	0.085
13	H	0.097
14	H	0.090
15	H	0.085
16	H	0.097

	x	y	z	Total
	-0.691	0.308	0.000	0.757
CHELPG
AIM
ESP

	x	y	z
x	8.080	-0.067	0.000
y	-0.067	8.766	0.000
z	0.000	0.000	11.342

<r²>	188.668
(<r²>)^1/2	13.736

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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