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	hartrees
Energy at 0K	-213.684635
Energy at 298.15K	-213.697108
HF Energy	-213.684635
Nuclear repulsion energy	186.207541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3357	1.54
2	A'	3035	3029	50.26
3	A'	3016	3010	72.11
4	A'	2963	2957	58.17
5	A'	2954	2948	10.69
6	A'	2833	2828	208.65
7	A'	1463	1460	1.09
8	A'	1434	1432	2.28
9	A'	1427	1424	12.05
10	A'	1365	1363	3.11
11	A'	1339	1337	0.21
12	A'	1267	1265	3.95
13	A'	1180	1178	1.20
14	A'	1114	1112	9.26
15	A'	1015	1013	7.02
16	A'	869	867	4.47
17	A'	797	796	0.62
18	A'	725	723	69.31
19	A'	410	409	0.10
20	A'	235	235	0.97
21	A'	182	181	0.86
22	A'	106	105	1.12
23	A"	3035	3029	10.93
24	A"	3015	3010	20.33
25	A"	2960	2955	5.46
26	A"	2953	2947	32.85
27	A"	2828	2822	22.66
28	A"	1453	1450	4.28
29	A"	1449	1446	14.03
30	A"	1432	1429	4.92
31	A"	1417	1415	8.11
32	A"	1350	1347	8.96
33	A"	1296	1293	28.20
34	A"	1234	1232	5.19
35	A"	1100	1098	50.70
36	A"	1069	1067	18.02
37	A"	1023	1021	0.26
38	A"	907	906	0.86
39	A"	782	780	0.31
40	A"	416	415	0.30
41	A"	237	237	0.65
42	A"	113	113	0.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.522	1.237
C3	0.017	0.522	-1.237
C4	0.017	-0.376	2.485
C5	0.017	-0.376	-2.485
H6	-0.803	-0.901	0.000
H7	-0.846	1.231	1.284
H8	0.934	1.144	1.225
H9	-0.846	1.231	-1.284
H10	0.934	1.144	-1.225
H11	0.041	0.237	3.405
H12	-0.894	-1.003	2.525
H13	0.896	-1.047	2.484
H14	0.041	0.237	-3.405
H15	-0.894	-1.003	-2.525
H16	0.896	-1.047	-2.484

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4757	1.4757	2.4868	2.4868	1.0277	2.1645	2.0919	2.1645	2.0919	3.4443	2.7796	2.7429	3.4443	2.7796	2.7429
C2	1.4757		2.4740	1.5376	3.8288	2.0566	1.1184	1.1080	2.7572	2.6994	2.1865	2.1949	2.1878	4.6505	4.1606	4.1322
C3	1.4757	2.4740		3.8288	1.5376	2.0566	2.7572	2.6994	1.1184	1.1080	4.6505	4.1606	4.1322	2.1865	2.1949	2.1878
C4	2.4868	1.5376	3.8288		4.9701	2.6692	2.1846	2.1773	4.1871	4.1125	1.1057	1.1076	1.1050	5.9217	5.1308	5.0901
C5	2.4868	3.8288	1.5376	4.9701		2.6692	4.1871	4.1125	2.1846	2.1773	5.9217	5.1308	5.0901	1.1057	1.1076	1.1050
H6	1.0277	2.0566	2.0566	2.6692	2.6692		2.4896	2.9499	2.4896	2.9499	3.6880	2.5286	3.0125	3.6880	2.5286	3.0125
H7	2.1645	1.1184	2.7572	2.1846	4.1871	2.4896		1.7832	2.5673	3.0769	2.5048	2.5569	3.1085	4.8740	4.4161	4.7345
H8	2.0919	1.1080	2.6994	2.1773	4.1125	2.9499	1.7832		3.0769	2.4491	2.5245	3.1060	2.5273	4.8011	4.6920	4.3073
H9	2.1645	2.7572	1.1184	4.1871	2.1846	2.4896	2.5673	3.0769		1.7832	4.8740	4.4161	4.7345	2.5048	2.5569	3.1085
H10	2.0919	2.6994	1.1080	4.1125	2.1773	2.9499	3.0769	2.4491	1.7832		4.8011	4.6920	4.3073	2.5245	3.1060	2.5273
H11	3.4443	2.1865	4.6505	1.1057	5.9217	3.6880	2.5048	2.5245	4.8740	4.8011		1.7858	1.7964	6.8095	6.1299	6.0870
H12	2.7796	2.1949	4.1606	1.1076	5.1308	2.5286	2.5569	3.1060	4.4161	4.6920	1.7858		1.7910	6.1299	5.0498	5.3190
H13	2.7429	2.1878	4.1322	1.1050	5.0901	3.0125	3.1085	2.5273	4.7345	4.3073	1.7964	1.7910		6.0870	5.3190	4.9673
H14	3.4443	4.6505	2.1865	5.9217	1.1057	3.6880	4.8740	4.8011	2.5048	2.5245	6.8095	6.1299	6.0870		1.7858	1.7964
H15	2.7796	4.1606	2.1949	5.1308	1.1076	2.5286	4.4161	4.6920	2.5569	3.1060	6.1299	5.0498	5.3190	1.7858		1.7910
H16	2.7429	4.1322	2.1878	5.0901	1.1050	3.0125	4.7345	4.3073	3.1085	2.5273	6.0870	5.3190	4.9673	1.7964	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.221	N1	C2	H7	112.382
N1	C2	H8	107.265	N1	C3	C5	111.221
N1	C3	H9	112.382	N1	C3	H10	107.265
C2	N1	C3	113.916	C2	N1	H6	109.167
C2	C4	H11	110.561	C2	C4	H12	111.108
C2	C4	H13	110.700	C3	N1	H6	109.167
C3	C5	H14	110.561	C3	C5	H15	111.108
C3	C5	H16	110.700	C4	C2	H7	109.669
C4	C2	H8	109.701	C5	C3	H8	151.023
C5	C3	H10	109.701	H7	C2	H8	106.439
H9	C3	H10	106.439	H11	C4	H12	107.580
H11	C4	H13	108.701	H12	C4	H13	108.084
H14	C5	H15	107.580	H14	C5	H16	108.701
H15	C5	H16	108.084

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

using model chemistry: BLYP/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	-0.268
2	C	1.289
3	C	1.289
4	C	1.025
5	C	1.025
6	H	-0.078
7	H	-0.546
8	H	-0.593
9	H	-0.546
10	H	-0.593
11	H	-0.335
12	H	-0.368
13	H	-0.300
14	H	-0.335
15	H	-0.368
16	H	-0.300

	x	y	z	Total
	-0.739	0.427	0.000	0.854
CHELPG
AIM
ESP

	x	y	z
x	8.799	-0.257	0.000
y	-0.257	9.741	0.000
z	0.000	0.000	12.208

<r²>	192.301
(<r²>)^1/2	13.867

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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