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	hartrees
Energy at 0K	-213.527967
Energy at 298.15K	-213.540710
HF Energy	-213.527967
Nuclear repulsion energy	188.774113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3350	1.10
2	A'	3167	3019	38.66
3	A'	3145	2998	61.53
4	A'	3080	2936	62.12
5	A'	3070	2926	9.07
6	A'	2955	2816	171.16
7	A'	1556	1483	1.14
8	A'	1528	1457	2.61
9	A'	1518	1447	14.77
10	A'	1455	1386	3.23
11	A'	1415	1348	0.68
12	A'	1338	1276	3.56
13	A'	1252	1193	1.46
14	A'	1185	1129	16.30
15	A'	1088	1037	6.32
16	A'	919	876	9.65
17	A'	835	796	1.83
18	A'	787	750	80.72
19	A'	431	411	0.32
20	A'	262	250	1.14
21	A'	187	178	0.96
22	A'	114	109	1.25
23	A"	3167	3019	10.84
24	A"	3145	2998	14.20
25	A"	3078	2933	3.25
26	A"	3069	2925	25.04
27	A"	2949	2811	13.34
28	A"	1545	1472	8.45
29	A"	1533	1461	9.35
30	A"	1524	1453	9.50
31	A"	1504	1434	17.66
32	A"	1435	1367	16.53
33	A"	1374	1309	30.35
34	A"	1299	1238	4.10
35	A"	1202	1145	45.85
36	A"	1128	1075	8.01
37	A"	1083	1032	5.20
38	A"	964	919	0.05
39	A"	816	778	0.46
40	A"	429	409	0.58
41	A"	264	251	0.71
42	A"	122	116	1.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.516	1.213
C3	0.017	0.516	-1.213
C4	0.017	-0.372	2.446
C5	0.017	-0.372	-2.446
H6	-0.804	-0.883	0.000
H7	-0.833	1.226	1.262
H8	0.927	1.131	1.205
H9	-0.833	1.226	-1.262
H10	0.927	1.131	-1.205
H11	0.062	0.227	3.362
H12	-0.894	-0.981	2.494
H13	0.875	-1.050	2.427
H14	0.062	0.227	-3.362
H15	-0.894	-0.981	-2.494
H16	0.875	-1.050	-2.427

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4513	1.4513	2.4480	2.4480	1.0183	2.1411	2.0671	2.1411	2.0671	3.4003	2.7466	2.6870	3.4003	2.7466	2.6870
C2	1.4513		2.4267	1.5194	3.7658	2.0257	1.1084	1.0985	2.7119	2.6562	2.1685	2.1711	2.1594	4.5846	4.1013	4.0548
C3	1.4513	2.4267		3.7658	1.5194	2.0257	2.7119	2.6562	1.1084	1.0985	4.5846	4.1013	4.0548	2.1685	2.1711	2.1594
C4	2.4480	1.5194	3.7658		4.8926	2.6305	2.1628	2.1512	4.1265	4.0522	1.0950	1.0972	1.0944	5.8392	5.0609	4.9946
C5	2.4480	3.7658	1.5194	4.8926		2.6305	4.1265	4.0522	2.1628	2.1512	5.8392	5.0609	4.9946	1.0950	1.0972	1.0944
H6	1.0183	2.0257	2.0257	2.6305	2.6305		2.4583	2.9164	2.4583	2.9164	3.6449	2.4981	2.9559	3.6449	2.4981	2.9559
H7	2.1411	1.1084	2.7119	2.1628	4.1265	2.4583		1.7631	2.5243	3.0320	2.4917	2.5291	3.0751	4.8147	4.3578	4.6593
H8	2.0671	1.0985	2.6562	2.1512	4.0522	2.9164	1.7631		3.0320	2.4103	2.4934	3.0728	2.5008	4.7354	4.6332	4.2372
H9	2.1411	2.7119	1.1084	4.1265	2.1628	2.4583	2.5243	3.0320		1.7631	4.8147	4.3578	4.6593	2.4917	2.5291	3.0751
H10	2.0671	2.6562	1.0985	4.0522	2.1512	2.9164	3.0320	2.4103	1.7631		4.7354	4.6332	4.2372	2.4934	3.0728	2.5008
H11	3.4003	2.1685	4.5846	1.0950	5.8392	3.6449	2.4917	2.4934	4.8147	4.7354		1.7684	1.7796	6.7239	6.0558	5.9836
H12	2.7466	2.1711	4.1013	1.0972	5.0609	2.4981	2.5291	3.0728	4.3578	4.6332	1.7684		1.7720	6.0558	4.9890	5.2303
H13	2.6870	2.1594	4.0548	1.0944	4.9946	2.9559	3.0751	2.5008	4.6593	4.2372	1.7796	1.7720		5.9836	5.2303	4.8538
H14	3.4003	4.5846	2.1685	5.8392	1.0950	3.6449	4.8147	4.7354	2.4917	2.4934	6.7239	6.0558	5.9836		1.7684	1.7796
H15	2.7466	4.1013	2.1711	5.0609	1.0972	2.4981	4.3578	4.6332	2.5291	3.0728	6.0558	4.9890	5.2303	1.7684		1.7720
H16	2.6870	4.0548	2.1594	4.9946	1.0944	2.9559	4.6593	4.2372	3.0751	2.5008	5.9836	5.2303	4.8538	1.7796	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.966	N1	C2	H7	112.853
N1	C2	H8	107.522	N1	C3	C5	110.966
N1	C3	H9	112.853	N1	C3	H10	107.522
C2	N1	C3	113.444	C2	N1	H6	108.954
C2	C4	H11	111.045	C2	C4	H12	111.124
C2	C4	H13	110.359	C3	N1	H6	108.954
C3	C5	H14	111.045	C3	C5	H15	111.124
C3	C5	H16	110.359	C4	C2	H7	109.793
C4	C2	H8	109.468	C5	C3	H8	150.951
C5	C3	H10	109.468	H7	C2	H8	106.055
H9	C3	H10	106.055	H11	C4	H12	107.548
H11	C4	H13	108.746	H12	C4	H13	107.904
H14	C5	H15	107.548	H14	C5	H16	108.746
H15	C5	H16	107.904

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

using model chemistry: PBE1PBE/6-31G**

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	-0.568
2	C	-0.169
3	C	-0.169
4	C	-0.529
5	C	-0.529
6	H	0.309
7	H	0.136
8	H	0.168
9	H	0.136
10	H	0.168
11	H	0.172
12	H	0.164
13	H	0.187
14	H	0.172
15	H	0.164
16	H	0.187

	x	y	z	Total
	-0.826	0.370	0.000	0.905
CHELPG
AIM
ESP

	x	y	z
x	6.779	0.117	0.000
y	0.117	7.133	0.000
z	0.000	0.000	9.046

<r²>	186.134
(<r²>)^1/2	13.643

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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