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	hartrees
Energy at 0K	-213.516953
Energy at 298.15K	-213.529449
HF Energy	-213.516953
Nuclear repulsion energy	187.217431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3374	0.89
2	A'	3064	3045	38.00
3	A'	3044	3025	61.49
4	A'	2976	2958	59.08
5	A'	2969	2951	8.84
6	A'	2845	2828	202.03
7	A'	1451	1442	2.02
8	A'	1423	1415	2.42
9	A'	1414	1405	14.26
10	A'	1360	1352	2.95
11	A'	1323	1315	0.71
12	A'	1261	1254	3.81
13	A'	1179	1172	1.28
14	A'	1116	1109	10.44
15	A'	1045	1038	8.91
16	A'	871	865	4.79
17	A'	793	789	1.11
18	A'	729	725	69.22
19	A'	415	413	0.16
20	A'	239	237	0.94
21	A'	180	179	0.86
22	A'	106	106	1.04
23	A"	3064	3045	12.36
24	A"	3044	3025	13.24
25	A"	2976	2958	4.07
26	A"	2968	2950	30.41
27	A"	2841	2823	23.13
28	A"	1442	1434	20.67
29	A"	1438	1430	2.62
30	A"	1420	1411	5.41
31	A"	1406	1397	8.11
32	A"	1337	1329	14.37
33	A"	1286	1278	24.89
34	A"	1226	1219	4.87
35	A"	1139	1132	50.38
36	A"	1066	1059	7.76
37	A"	1029	1023	3.98
38	A"	921	915	0.23
39	A"	776	771	0.33
40	A"	415	412	0.40
41	A"	240	239	0.67
42	A"	116	116	0.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.518	1.226
C3	0.017	0.518	-1.226
C4	0.017	-0.372	2.467
C5	0.017	-0.372	-2.467
H6	-0.802	-0.902	0.000
H7	-0.844	1.232	1.272
H8	0.935	1.141	1.212
H9	-0.844	1.232	-1.272
H10	0.935	1.141	-1.212
H11	0.046	0.239	3.387
H12	-0.897	-0.997	2.510
H13	0.893	-1.047	2.462
H14	0.046	0.239	-3.387
H15	-0.897	-0.997	-2.510
H16	0.893	-1.047	-2.462

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4638	1.4638	2.4684	2.4684	1.0274	2.1570	2.0828	2.1570	2.0828	3.4276	2.7651	2.7229	3.4276	2.7651	2.7229
C2	1.4638		2.4511	1.5272	3.7980	2.0468	1.1197	1.1094	2.7365	2.6782	2.1800	2.1861	2.1784	4.6215	4.1332	4.1008
C3	1.4638	2.4511		3.7980	1.5272	2.0468	2.7365	2.6782	1.1197	1.1094	4.6215	4.1332	4.1008	2.1800	2.1861	2.1784
C4	2.4684	1.5272	3.7980		4.9336	2.6529	2.1777	2.1691	4.1583	4.0824	1.1056	1.1079	1.1054	5.8862	5.0985	5.0516
C5	2.4684	3.7980	1.5272	4.9336		2.6529	4.1583	4.0824	2.1777	2.1691	5.8862	5.0985	5.0516	1.1056	1.1079	1.1054
H6	1.0274	2.0468	2.0468	2.6529	2.6529		2.4844	2.9430	2.4844	2.9430	3.6739	2.5136	2.9929	3.6739	2.5136	2.9929
H7	2.1570	1.1197	2.7365	2.1777	4.1583	2.4844		1.7823	2.5436	3.0567	2.5006	2.5501	3.1028	4.8462	4.3900	4.7068
H8	2.0828	1.1094	2.6782	2.1691	4.0824	2.9430	1.7823		3.0567	2.4244	2.5169	3.0999	2.5205	4.7707	4.6669	4.2770
H9	2.1570	2.7365	1.1197	4.1583	2.1777	2.4844	2.5436	3.0567		1.7823	4.8462	4.3900	4.7068	2.5006	2.5501	3.1028
H10	2.0828	2.6782	1.1094	4.0824	2.1691	2.9430	3.0567	2.4244	1.7823		4.7707	4.6669	4.2770	2.5169	3.0999	2.5205
H11	3.4276	2.1800	4.6215	1.1056	5.8862	3.6739	2.5006	2.5169	4.8462	4.7707		1.7852	1.7967	6.7749	6.0990	6.0492
H12	2.7651	2.1861	4.1332	1.1079	5.0985	2.5136	2.5501	3.0999	4.3900	4.6669	1.7852		1.7905	6.0990	5.0201	5.2848
H13	2.7229	2.1784	4.1008	1.1054	5.0516	2.9929	3.1028	2.5205	4.7068	4.2770	1.7967	1.7905		6.0492	5.2848	4.9248
H14	3.4276	4.6215	2.1800	5.8862	1.1056	3.6739	4.8462	4.7707	2.5006	2.5169	6.7749	6.0990	6.0492		1.7852	1.7967
H15	2.7651	4.1332	2.1861	5.0985	1.1079	2.5136	4.3900	4.6669	2.5501	3.0999	6.0990	5.0201	5.2848	1.7852		1.7905
H16	2.7229	4.1008	2.1784	5.0516	1.1054	2.9929	4.7068	4.2770	3.1028	2.5205	6.0492	5.2848	4.9248	1.7967	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.216	N1	C2	H7	112.539
N1	C2	H8	107.280	N1	C3	C5	111.216
N1	C3	H9	112.539	N1	C3	H10	107.280
C2	N1	C3	113.703	C2	N1	H6	109.247
C2	C4	H11	110.765	C2	C4	H12	111.116
C2	C4	H13	110.652	C3	N1	H6	109.247
C3	C5	H14	110.765	C3	C5	H15	111.116
C3	C5	H16	110.652	C4	C2	H7	109.754
C4	C2	H8	109.696	C5	C3	H8	151.080
C5	C3	H10	109.696	H7	C2	H8	106.177
H9	C3	H10	106.177	H11	C4	H12	107.507
H11	C4	H13	108.699	H12	C4	H13	107.987
H14	C5	H15	107.507	H14	C5	H16	108.699
H15	C5	H16	107.987

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

using model chemistry: PBEPBE/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	-0.385
2	C	0.988
3	C	0.988
4	C	0.616
5	C	0.616
6	H	-0.009
7	H	-0.386
8	H	-0.433
9	H	-0.386
10	H	-0.433
11	H	-0.199
12	H	-0.226
13	H	-0.162
14	H	-0.199
15	H	-0.226
16	H	-0.162

	x	y	z	Total
	-0.733	0.388	0.000	0.829
CHELPG
AIM
ESP

	x	y	z
x	8.739	-0.251	0.000
y	-0.251	9.673	0.000
z	0.000	0.000	12.062

<r²>	189.783
(<r²>)^1/2	13.776

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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