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	hartrees
Energy at 0K	-212.365318
Energy at 298.15K	-212.378043
HF Energy	-212.365318
Nuclear repulsion energy	187.606607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3304	1.49
2	A'	3164	3039	31.03
3	A'	3140	3016	52.25
4	A'	3082	2960	44.18
5	A'	3067	2946	9.00
6	A'	2950	2833	152.06
7	A'	1587	1524	2.61
8	A'	1567	1505	3.31
9	A'	1554	1493	20.03
10	A'	1452	1395	10.11
11	A'	1436	1379	0.04
12	A'	1346	1292	0.89
13	A'	1259	1209	2.83
14	A'	1178	1131	10.15
15	A'	1057	1015	2.04
16	A'	925	889	9.49
17	A'	859	825	6.90
18	A'	700	672	103.94
19	A'	427	410	0.89
20	A'	264	254	1.17
21	A'	185	177	1.59
22	A'	105	101	1.62
23	A"	3164	3039	8.84
24	A"	3140	3016	13.23
25	A"	3080	2958	1.99
26	A"	3067	2945	19.74
27	A"	2944	2828	12.77
28	A"	1576	1513	1.37
29	A"	1565	1503	3.28
30	A"	1559	1497	9.64
31	A"	1515	1455	10.56
32	A"	1450	1393	20.67
33	A"	1377	1322	29.34
34	A"	1324	1271	7.47
35	A"	1172	1125	47.20
36	A"	1140	1095	25.31
37	A"	1085	1042	1.85
38	A"	957	919	0.03
39	A"	845	812	0.98
40	A"	424	407	1.42
41	A"	264	253	0.99
42	A"	125	120	1.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.268	0.000
C2	0.016	0.536	1.232
C3	0.016	0.536	-1.232
C4	0.016	-0.388	2.452
C5	0.016	-0.388	-2.452
H6	-0.773	-0.923	0.000
H7	-0.837	1.241	1.294
H8	0.932	1.140	1.229
H9	-0.837	1.241	-1.294
H10	0.932	1.140	-1.229
H11	0.095	0.186	3.381
H12	-0.911	-0.976	2.490
H13	0.861	-1.080	2.379
H14	0.095	0.186	-3.381
H15	-0.911	-0.976	-2.490
H16	0.861	-1.080	-2.379

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4708	1.4708	2.4547	2.4547	1.0262	2.1631	2.0818	2.1631	2.0818	3.4123	2.7490	2.6517	3.4123	2.7490	2.6517
C2	1.4708		2.4636	1.5306	3.7977	2.0665	1.1082	1.0979	2.7579	2.6949	2.1790	2.1737	2.1541	4.6268	4.1221	4.0447
C3	1.4708	2.4636		3.7977	1.5306	2.0665	2.7579	2.6949	1.1082	1.0979	4.6268	4.1221	4.0447	2.1790	2.1737	2.1541
C4	2.4547	1.5306	3.7977		4.9034	2.6306	2.1730	2.1613	4.1732	4.0899	1.0954	1.0975	1.0944	5.8615	5.0615	4.9522
C5	2.4547	3.7977	1.5306	4.9034		2.6306	4.1732	4.0899	2.1730	2.1613	5.8615	5.0615	4.9522	1.0954	1.0975	1.0944
H6	1.0262	2.0665	2.0665	2.6306	2.6306		2.5230	2.9463	2.5230	2.9463	3.6629	2.4939	2.8902	3.6629	2.4939	2.8902
H7	2.1631	1.1082	2.7579	2.1730	4.1732	2.5230		1.7733	2.5887	3.0837	2.5172	2.5195	3.0732	4.8828	4.3861	4.6647
H8	2.0818	1.0979	2.6949	2.1613	4.0899	2.9463	1.7733		3.0837	2.4587	2.4984	3.0760	2.5008	4.7821	4.6587	4.2368
H9	2.1631	2.7579	1.1082	4.1732	2.1730	2.5230	2.5887	3.0837		1.7733	4.8828	4.3861	4.6647	2.5172	2.5195	3.0732
H10	2.0818	2.6949	1.0979	4.0899	2.1613	2.9463	3.0837	2.4587	1.7733		4.7821	4.6587	4.2368	2.4984	3.0760	2.5008
H11	3.4123	2.1790	4.6268	1.0954	5.8615	3.6629	2.5172	2.4984	4.8828	4.7821		1.7763	1.7871	6.7622	6.0683	5.9466
H12	2.7490	2.1737	4.1221	1.0975	5.0615	2.4939	2.5195	3.0760	4.3861	4.6587	1.7763		1.7781	6.0683	4.9791	5.1815
H13	2.6517	2.1541	4.0447	1.0944	4.9522	2.8902	3.0732	2.5008	4.6647	4.2368	1.7871	1.7781		5.9466	5.1815	4.7571
H14	3.4123	4.6268	2.1790	5.8615	1.0954	3.6629	4.8828	4.7821	2.5172	2.4984	6.7622	6.0683	5.9466		1.7763	1.7871
H15	2.7490	4.1221	2.1737	5.0615	1.0975	2.4939	4.3861	4.6587	2.5195	3.0760	6.0683	4.9791	5.1815	1.7763		1.7781
H16	2.6517	4.0447	2.1541	4.9522	1.0944	2.8902	4.6647	4.2368	3.0732	2.5008	5.9466	5.1815	4.7571	1.7871	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.725	N1	C2	H7	113.266
N1	C2	H8	107.389	N1	C3	C5	109.725
N1	C3	H9	113.266	N1	C3	H10	107.389
C2	N1	C3	113.756	C2	N1	H6	110.438
C2	C4	H11	111.072	C2	C4	H12	110.523
C2	C4	H13	109.162	C3	N1	H6	110.438
C3	C5	H14	111.072	C3	C5	H15	110.523
C3	C5	H16	109.162	C4	C2	H7	109.837
C4	C2	H8	109.523	C5	C3	H8	149.689
C5	C3	H10	109.523	H7	C2	H8	106.990
H9	C3	H10	106.990	H11	C4	H12	108.198
H11	C4	H13	109.400	H12	C4	H13	108.437
H14	C5	H15	108.198	H14	C5	H16	109.400
H15	C5	H16	108.437

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

using model chemistry: PBE1PBE/3-21G

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	-0.593
2	C	-0.264
3	C	-0.264
4	C	-0.639
5	C	-0.639
6	H	0.282
7	H	0.183
8	H	0.225
9	H	0.183
10	H	0.225
11	H	0.212
12	H	0.206
13	H	0.233
14	H	0.212
15	H	0.206
16	H	0.233

	x	y	z	Total
	-0.874	0.384	0.000	0.954
CHELPG
AIM
ESP

	x	y	z
x	6.346	0.160	0.000
y	0.160	6.718	0.000
z	0.000	0.000	8.598

<r²>	187.620
(<r²>)^1/2	13.697

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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