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	hartrees
Energy at 0K	-213.836733
Energy at 298.15K	-213.849330
HF Energy	-213.836733
Nuclear repulsion energy	187.692159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3338	1.46
2	A'	3113	3011	57.33
3	A'	3093	2992	85.09
4	A'	3040	2941	54.80
5	A'	3025	2926	17.19
6	A'	2915	2820	203.78
7	A'	1515	1466	0.87
8	A'	1490	1441	2.07
9	A'	1481	1433	11.18
10	A'	1415	1368	2.83
11	A'	1381	1336	0.07
12	A'	1306	1263	4.45
13	A'	1221	1181	1.11
14	A'	1154	1116	10.66
15	A'	1058	1023	7.64
16	A'	892	863	5.03
17	A'	813	787	0.90
18	A'	756	731	67.75
19	A'	415	402	0.19
20	A'	246	238	1.08
21	A'	179	173	0.76
22	A'	106	103	1.14
23	A"	3113	3011	13.95
24	A"	3093	2992	22.44
25	A"	3038	2939	1.89
26	A"	3024	2925	40.37
27	A"	2911	2815	17.56
28	A"	1505	1456	3.70
29	A"	1494	1445	9.16
30	A"	1486	1438	5.07
31	A"	1465	1417	18.69
32	A"	1398	1352	7.43
33	A"	1336	1292	29.60
34	A"	1272	1230	3.69
35	A"	1150	1112	51.70
36	A"	1100	1064	10.06
37	A"	1057	1022	1.85
38	A"	940	909	0.62
39	A"	795	769	0.41
40	A"	413	400	0.38
41	A"	246	238	0.62
42	A"	117	113	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.520	1.224
C3	0.017	0.520	-1.224
C4	0.017	-0.373	2.462
C5	0.017	-0.373	-2.462
H6	-0.803	-0.892	0.000
H7	-0.841	1.224	1.269
H8	0.930	1.136	1.211
H9	-0.841	1.224	-1.269
H10	0.930	1.136	-1.211
H11	0.044	0.235	3.378
H12	-0.890	-0.995	2.499
H13	0.889	-1.041	2.455
H14	0.044	0.235	-3.378
H15	-0.890	-0.995	-2.499
H16	0.889	-1.041	-2.455

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4643	1.4643	2.4639	2.4639	1.0216	2.1487	2.0767	2.1487	2.0767	3.4171	2.7529	2.7135	3.4171	2.7529	2.7135
C2	1.4643		2.4489	1.5263	3.7933	2.0409	1.1108	1.1011	2.7289	2.6725	2.1721	2.1783	2.1706	4.6109	4.1215	4.0911
C3	1.4643	2.4489		3.7933	1.5263	2.0409	2.7289	2.6725	1.1108	1.1011	4.6109	4.1215	4.0911	2.1721	2.1783	2.1706
C4	2.4639	1.5263	3.7933		4.9245	2.6467	2.1707	2.1626	4.1480	4.0744	1.0990	1.1011	1.0984	5.8714	5.0823	5.0388
C5	2.4639	3.7933	1.5263	4.9245		2.6467	4.1480	4.0744	2.1707	2.1626	5.8714	5.0823	5.0388	1.0990	1.1011	1.0984
H6	1.0216	2.0409	2.0409	2.6467	2.6467		2.4672	2.9293	2.4672	2.9293	3.6598	2.5031	2.9860	3.6598	2.5031	2.9860
H7	2.1487	1.1108	2.7289	2.1707	4.1480	2.4672		1.7735	2.5371	3.0477	2.4917	2.5382	3.0872	4.8319	4.3732	4.6893
H8	2.0767	1.1011	2.6725	2.1626	4.0744	2.9293	1.7735		3.0477	2.4214	2.5085	3.0848	2.5079	4.7591	4.6498	4.2638
H9	2.1487	2.7289	1.1108	4.1480	2.1707	2.4672	2.5371	3.0477		1.7735	4.8319	4.3732	4.6893	2.4917	2.5382	3.0872
H10	2.0767	2.6725	1.1011	4.0744	2.1626	2.9293	3.0477	2.4214	1.7735		4.7591	4.6498	4.2638	2.5085	3.0848	2.5079
H11	3.4171	2.1721	4.6109	1.0990	5.8714	3.6598	2.4917	2.5085	4.8319	4.7591		1.7766	1.7868	6.7551	6.0765	6.0303
H12	2.7529	2.1783	4.1215	1.1011	5.0823	2.5031	2.5382	3.0848	4.3732	4.6498	1.7766		1.7810	6.0765	4.9989	5.2650
H13	2.7135	2.1706	4.0911	1.0984	5.0388	2.9860	3.0872	2.5079	4.6893	4.2638	1.7868	1.7810		6.0303	5.2650	4.9107
H14	3.4171	4.6109	2.1721	5.8714	1.0990	3.6598	4.8319	4.7591	2.4917	2.5085	6.7551	6.0765	6.0303		1.7766	1.7868
H15	2.7529	4.1215	2.1783	5.0823	1.1011	2.5031	4.3732	4.6498	2.5382	3.0848	6.0765	4.9989	5.2650	1.7766		1.7810
H16	2.7135	4.0911	2.1706	5.0388	1.0984	2.9860	4.6893	4.2638	3.0872	2.5079	6.0303	5.2650	4.9107	1.7868	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.933	N1	C2	H7	112.387
N1	C2	H8	107.243	N1	C3	C5	110.933
N1	C3	H9	112.387	N1	C3	H10	107.243
C2	N1	C3	113.482	C2	N1	H6	109.068
C2	C4	H11	110.597	C2	C4	H12	110.971
C2	C4	H13	110.521	C3	N1	H6	109.068
C3	C5	H14	110.597	C3	C5	H15	110.971
C3	C5	H16	110.521	C4	C2	H7	109.799
C4	C2	H8	109.726	C5	C3	H8	150.909
C5	C3	H10	109.726	H7	C2	H8	106.607
H9	C3	H10	106.607	H11	C4	H12	107.704
H11	C4	H13	108.809	H12	C4	H13	108.146
H14	C5	H15	107.704	H14	C5	H16	108.809
H15	C5	H16	108.146

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	N	-0.452
2	C	0.791
3	C	0.791
4	C	0.450
5	C	0.450
6	H	0.023
7	H	-0.291
8	H	-0.344
9	H	-0.291
10	H	-0.344
11	H	-0.135
12	H	-0.162
13	H	-0.095
14	H	-0.135
15	H	-0.162
16	H	-0.095

	x	y	z	Total
	-0.762	0.454	0.000	0.887
CHELPG
AIM
ESP

	x	y	z
x	8.354	-0.170	0.000
y	-0.170	9.180	0.000
z	0.000	0.000	11.482

<r²>	188.736
(<r²>)^1/2	13.738

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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