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	hartrees
Energy at 0K	-213.540018
Energy at 298.15K	-213.552744
HF Energy	-213.540018
Nuclear repulsion energy	188.623953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3373	0.40
2	A'	3158	3037	31.14
3	A'	3137	3016	56.15
4	A'	3061	2943	60.42
5	A'	3054	2937	11.93
6	A'	2936	2823	179.32
7	A'	1504	1446	1.40
8	A'	1474	1417	2.46
9	A'	1460	1403	15.19
10	A'	1423	1368	2.18
11	A'	1373	1320	0.78
12	A'	1312	1261	3.73
13	A'	1229	1182	1.54
14	A'	1166	1121	16.28
15	A'	1088	1046	8.11
16	A'	909	874	7.49
17	A'	825	793	1.91
18	A'	788	757	68.41
19	A'	430	414	0.26
20	A'	266	256	0.57
21	A'	185	178	0.69
22	A'	112	107	0.94
23	A"	3158	3037	11.78
24	A"	3136	3016	9.94
25	A"	3060	2942	1.85
26	A"	3054	2936	28.25
27	A"	2931	2818	14.21
28	A"	1504	1446	34.93
29	A"	1487	1430	0.51
30	A"	1470	1414	5.54
31	A"	1456	1400	3.81
32	A"	1391	1338	18.00
33	A"	1342	1291	34.06
34	A"	1272	1223	3.52
35	A"	1202	1156	43.24
36	A"	1107	1065	5.23
37	A"	1070	1028	5.66
38	A"	960	923	0.08
39	A"	807	776	0.30
40	A"	425	409	0.63
41	A"	265	255	0.75
42	A"	120	115	1.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.515	1.213
C3	0.017	0.515	-1.213
C4	0.017	-0.371	2.445
C5	0.017	-0.371	-2.445
H6	-0.809	-0.879	0.000
H7	-0.836	1.231	1.264
H8	0.930	1.137	1.206
H9	-0.836	1.231	-1.264
H10	0.930	1.137	-1.206
H11	0.075	0.227	3.366
H12	-0.904	-0.976	2.500
H13	0.872	-1.064	2.419
H14	0.075	0.227	-3.366
H15	-0.904	-0.976	-2.500
H16	0.872	-1.064	-2.419

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4499	1.4499	2.4464	2.4464	1.0215	2.1456	2.0717	2.1456	2.0717	3.4043	2.7538	2.6827	3.4043	2.7538	2.6827
C2	1.4499		2.4266	1.5173	3.7638	2.0245	1.1145	1.1047	2.7159	2.6596	2.1726	2.1739	2.1626	4.5887	4.1058	4.0515
C3	1.4499	2.4266		3.7638	1.5173	2.0245	2.7159	2.6596	1.1145	1.1047	4.5887	4.1058	4.0515	2.1726	2.1739	2.1626
C4	2.4464	1.5173	3.7638		4.8893	2.6300	2.1652	2.1545	4.1289	4.0541	1.1003	1.1030	1.1003	5.8417	5.0657	4.9862
C5	2.4464	3.7638	1.5173	4.8893		2.6300	4.1289	4.0541	2.1652	2.1545	5.8417	5.0657	4.9862	1.1003	1.1030	1.1003
H6	1.0215	2.0245	2.0245	2.6300	2.6300		2.4593	2.9230	2.4593	2.9230	3.6518	2.5035	2.9514	3.6518	2.5035	2.9514
H7	2.1456	1.1145	2.7159	2.1652	4.1289	2.4593		1.7695	2.5279	3.0379	2.5010	2.5298	3.0845	4.8242	4.3633	4.6629
H8	2.0717	1.1047	2.6596	2.1545	4.0541	2.9230	1.7695		3.0379	2.4121	2.4947	3.0822	2.5133	4.7394	4.6433	4.2409
H9	2.1456	2.7159	1.1145	4.1289	2.1652	2.4593	2.5279	3.0379		1.7695	4.8242	4.3633	4.6629	2.5010	2.5298	3.0845
H10	2.0717	2.6596	1.1047	4.0541	2.1545	2.9230	3.0379	2.4121	1.7695		4.7394	4.6433	4.2409	2.4947	3.0822	2.5133
H11	3.4043	2.1726	4.5887	1.1003	5.8417	3.6518	2.5010	2.4947	4.8242	4.7394		1.7764	1.7887	6.7320	6.0674	5.9803
H12	2.7538	2.1739	4.1058	1.1030	5.0657	2.5035	2.5298	3.0822	4.3633	4.6433	1.7764		1.7797	6.0674	4.9997	5.2300
H13	2.6827	2.1626	4.0515	1.1003	4.9862	2.9514	3.0845	2.5133	4.6629	4.2409	1.7887	1.7797		5.9803	5.2300	4.8374
H14	3.4043	4.5887	2.1726	5.8417	1.1003	3.6518	4.8242	4.7394	2.5010	2.4947	6.7320	6.0674	5.9803		1.7764	1.7887
H15	2.7538	4.1058	2.1739	5.0657	1.1030	2.5035	4.3633	4.6433	2.5298	3.0822	6.0674	4.9997	5.2300	1.7764		1.7797
H16	2.6827	4.0515	2.1626	4.9862	1.1003	2.9514	4.6629	4.2409	3.0845	2.5133	5.9803	5.2300	4.8374	1.7887	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.052	N1	C2	H7	112.929
N1	C2	H8	107.614	N1	C3	C5	111.052
N1	C3	H9	112.929	N1	C3	H10	107.614
C2	N1	C3	113.605	C2	N1	H6	108.764
C2	C4	H11	111.205	C2	C4	H12	111.143
C2	C4	H13	110.403	C3	N1	H6	108.764
C3	C5	H14	111.205	C3	C5	H15	111.143
C3	C5	H16	110.403	C4	C2	H7	109.770
C4	C2	H8	109.513	C5	C3	H8	151.020
C5	C3	H10	109.513	H7	C2	H8	105.766
H9	C3	H10	105.766	H11	C4	H12	107.463
H11	C4	H13	108.748	H12	C4	H13	107.751
H14	C5	H15	107.463	H14	C5	H16	108.748
H15	C5	H16	107.751

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

using model chemistry: PBE1PBE/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	-0.258
2	C	-0.010
3	C	-0.010
4	C	-0.087
5	C	-0.087
6	H	0.086
7	H	0.013
8	H	0.040
9	H	0.013
10	H	0.040
11	H	0.041
12	H	0.039
13	H	0.051
14	H	0.041
15	H	0.039
16	H	0.051

	x	y	z	Total
	-0.719	0.298	0.000	0.778
CHELPG
AIM
ESP

	x	y	z
x	7.152	0.060	0.000
y	0.060	7.652	0.000
z	0.000	0.000	9.759

<r²>	186.391
(<r²>)^1/2	13.652

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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