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	hartrees
Energy at 0K	-39.073566
Energy at 298.15K	-39.086153
HF Energy	-39.073566
Nuclear repulsion energy	108.542162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3370	6.43
2	A'	3089	3010	83.48
3	A'	3065	2987	121.02
4	A'	3010	2933	64.46
5	A'	2984	2908	28.34
6	A'	2874	2800	260.93
7	A'	1550	1510	1.73
8	A'	1523	1484	3.56
9	A'	1512	1473	16.86
10	A'	1434	1398	5.87
11	A'	1413	1377	0.49
12	A'	1305	1272	2.21
13	A'	1227	1196	2.48
14	A'	1159	1130	11.24
15	A'	1053	1026	6.72
16	A'	889	866	1.76
17	A'	829	808	1.52
18	A'	657	640	119.44
19	A'	412	401	1.02
20	A'	249	243	1.20
21	A'	180	175	1.75
22	A'	103	100	1.73
23	A"	3088	3009	16.58
24	A"	3064	2986	33.93
25	A"	3005	2928	0.80
26	A"	2983	2907	49.72
27	A"	2864	2791	21.23
28	A"	1539	1499	2.22
29	A"	1522	1483	0.49
30	A"	1516	1477	11.44
31	A"	1486	1448	23.80
32	A"	1429	1392	18.18
33	A"	1359	1325	30.09
34	A"	1280	1248	5.34
35	A"	1166	1136	63.30
36	A"	1124	1095	13.85
37	A"	1066	1039	1.01
38	A"	942	918	0.68
39	A"	816	795	0.28
40	A"	419	408	0.39
41	A"	249	242	0.67
42	A"	109	106	1.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.255	0.000
C2	0.016	0.535	1.255
C3	0.016	0.535	-1.255
C4	0.016	-0.392	2.490
C5	0.016	-0.392	-2.490
H6	-0.720	-0.966	0.000
H7	-0.848	1.234	1.313
H8	0.923	1.157	1.259
H9	-0.848	1.234	-1.313
H10	0.923	1.157	-1.259
H11	0.058	0.195	3.418
H12	-0.897	-1.005	2.524
H13	0.879	-1.067	2.459
H14	0.058	0.195	-3.418
H15	-0.897	-1.005	-2.524
H16	0.879	-1.067	-2.459

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4828	1.4828	2.4942	2.4942	1.0229	2.1647	2.0983	2.1647	2.0983	3.4478	2.7872	2.7300	3.4478	2.7872	2.7300
C2	1.4828		2.5093	1.5448	3.8581	2.0902	1.1120	1.1003	2.7976	2.7439	2.1905	2.1950	2.1825	4.6854	4.1818	4.1359
C3	1.4828	2.5093		3.8581	1.5448	2.0902	2.7976	2.7439	1.1120	1.1003	4.6854	4.1818	4.1359	2.1905	2.1950	2.1825
C4	2.4942	1.5448	3.8581		4.9810	2.6596	2.1847	2.1769	4.2254	4.1570	1.0981	1.1003	1.0967	5.9377	5.1341	5.0698
C5	2.4942	3.8581	1.5448	4.9810		2.6596	4.2254	4.1570	2.1847	2.1769	5.9377	5.1341	5.0698	1.0981	1.1003	1.0967
H6	1.0229	2.0902	2.0902	2.6596	2.6596		2.5651	2.9652	2.5651	2.9652	3.6927	2.5309	2.9353	3.6927	2.5309	2.9353
H7	2.1647	1.1120	2.7976	2.1847	4.2254	2.5651		1.7735	2.6262	3.1238	2.5163	2.5460	3.0965	4.9280	4.4432	4.7440
H8	2.0983	1.1003	2.7439	2.1769	4.1570	2.9652	1.7735		3.1238	2.5179	2.5172	3.0968	2.5274	4.8528	4.7226	4.3327
H9	2.1647	2.7976	1.1120	4.2254	2.1847	2.5651	2.6262	3.1238		1.7735	4.9280	4.4432	4.7440	2.5163	2.5460	3.0965
H10	2.0983	2.7439	1.1003	4.1570	2.1769	2.9652	3.1238	2.5179	1.7735		4.8528	4.7226	4.3327	2.5172	3.0968	2.5274
H11	3.4478	2.1905	4.6854	1.0981	5.9377	3.6927	2.5163	2.5172	4.9280	4.8528		1.7751	1.7843	6.8362	6.1372	6.0670
H12	2.7872	2.1950	4.1818	1.1003	5.1341	2.5309	2.5460	3.0968	4.4432	4.7226	1.7751		1.7787	6.1372	5.0488	5.2912
H13	2.7300	2.1825	4.1359	1.0967	5.0698	2.9353	3.0965	2.5274	4.7440	4.3327	1.7843	1.7787		6.0670	5.2912	4.9187
H14	3.4478	4.6854	2.1905	5.9377	1.0981	3.6927	4.9280	4.8528	2.5163	2.5172	6.8362	6.1372	6.0670		1.7751	1.7843
H15	2.7872	4.1818	2.1950	5.1341	1.1003	2.5309	4.4432	4.7226	2.5460	3.0968	6.1372	5.0488	5.2912	1.7751		1.7787
H16	2.7300	4.1359	2.1825	5.0698	1.0967	2.9353	4.7440	4.3327	3.0965	2.5274	6.0670	5.2912	4.9187	1.7843	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.923	N1	C2	H7	112.287
N1	C2	H8	107.729	N1	C3	C5	110.923
N1	C3	H9	112.287	N1	C3	H10	107.729
C2	N1	C3	115.585	C2	N1	H6	111.744
C2	C4	H11	110.827	C2	C4	H12	111.054
C2	C4	H13	110.279	C3	N1	H6	111.744
C3	C5	H14	110.827	C3	C5	H15	111.054
C3	C5	H16	110.279	C4	C2	H7	109.560
C4	C2	H8	109.629	C5	C3	H8	150.324
C5	C3	H10	109.629	H7	C2	H8	106.579
H9	C3	H10	106.579	H11	C4	H12	107.696
H11	C4	H13	108.775	H12	C4	H13	108.113
H14	C5	H15	107.696	H14	C5	H16	108.775
H15	C5	H16	108.113

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

using model chemistry: B3LYP/CEP-121G

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	-0.294
2	C	-0.171
3	C	-0.171
4	C	-0.476
5	C	-0.476
6	H	0.237
7	H	0.102
8	H	0.137
9	H	0.102
10	H	0.137
11	H	0.143
12	H	0.136
13	H	0.157
14	H	0.143
15	H	0.136
16	H	0.157

	x	y	z	Total
	-0.901	0.360	0.000	0.970
CHELPG
AIM
ESP

<r²>	160.096
(<r²>)^1/2	12.653

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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