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	hartrees
Energy at 0K	-213.770195
Energy at 298.15K	-213.782868
HF Energy	-213.770195
Nuclear repulsion energy	188.560295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3386	0.10
2	A'	3152	3021	41.45
3	A'	3132	3002	65.64
4	A'	3070	2942	51.40
5	A'	3055	2927	14.49
6	A'	2952	2829	182.04
7	A'	1508	1445	2.52
8	A'	1478	1416	2.76
9	A'	1468	1407	14.38
10	A'	1421	1362	2.29
11	A'	1377	1319	1.11
12	A'	1312	1257	4.05
13	A'	1225	1174	1.93
14	A'	1164	1115	13.64
15	A'	1085	1040	7.95
16	A'	901	863	4.33
17	A'	822	788	1.52
18	A'	759	727	71.45
19	A'	427	410	0.26
20	A'	250	239	1.11
21	A'	185	178	0.90
22	A'	111	106	1.19
23	A"	3152	3020	11.93
24	A"	3132	3001	14.92
25	A"	3069	2941	1.02
26	A"	3054	2927	33.74
27	A"	2948	2825	16.53
28	A"	1502	1439	30.56
29	A"	1495	1433	0.54
30	A"	1475	1413	4.58
31	A"	1462	1401	9.00
32	A"	1394	1336	15.57
33	A"	1342	1286	20.55
34	A"	1275	1222	3.73
35	A"	1190	1140	47.26
36	A"	1108	1062	5.86
37	A"	1068	1023	3.69
38	A"	955	915	0.13
39	A"	802	769	0.43
40	A"	426	409	0.41
41	A"	250	240	0.62
42	A"	116	111	0.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.515	1.217
C3	0.017	0.515	-1.217
C4	0.017	-0.370	2.451
C5	0.017	-0.370	-2.451
H6	-0.788	-0.900	0.000
H7	-0.839	1.219	1.261
H8	0.926	1.134	1.207
H9	-0.839	1.219	-1.261
H10	0.926	1.134	-1.207
H11	0.044	0.236	3.364
H12	-0.888	-0.992	2.492
H13	0.887	-1.038	2.447
H14	0.044	0.236	-3.364
H15	-0.888	-0.992	-2.492
H16	0.887	-1.038	-2.447

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4528	1.4528	2.4526	2.4526	1.0166	2.1373	2.0691	2.1373	2.0691	3.4039	2.7457	2.7055	3.4039	2.7457	2.7055
C2	1.4528		2.4334	1.5185	3.7728	2.0322	1.1093	1.1001	2.7147	2.6617	2.1659	2.1717	2.1634	4.5897	4.1043	4.0730
C3	1.4528	2.4334		3.7728	1.5185	2.0322	2.7147	2.6617	1.1093	1.1001	4.5897	4.1043	4.0730	2.1659	2.1717	2.1634
C4	2.4526	1.5185	3.7728		4.9018	2.6335	2.1617	2.1533	4.1278	4.0583	1.0970	1.0991	1.0966	5.8470	5.0636	5.0190
C5	2.4526	3.7728	1.5185	4.9018		2.6335	4.1278	4.0583	2.1617	2.1533	5.8470	5.0636	5.0190	1.0970	1.0991	1.0966
H6	1.0166	2.0322	2.0322	2.6335	2.6335		2.4669	2.9211	2.4669	2.9211	3.6474	2.4959	2.9683	3.6474	2.4959	2.9683
H7	2.1373	1.1093	2.7147	2.1617	4.1278	2.4669		1.7674	2.5227	3.0354	2.4835	2.5311	3.0785	4.8107	4.3567	4.6715
H8	2.0691	1.1001	2.6617	2.1533	4.0583	2.9211	1.7674		3.0354	2.4141	2.4978	3.0764	2.5014	4.7417	4.6365	4.2511
H9	2.1373	2.7147	1.1093	4.1278	2.1617	2.4669	2.5227	3.0354		1.7674	4.8107	4.3567	4.6715	2.4835	2.5311	3.0785
H10	2.0691	2.6617	1.1001	4.0583	2.1533	2.9211	3.0354	2.4141	1.7674		4.7417	4.6365	4.2511	2.4978	3.0764	2.5014
H11	3.4039	2.1659	4.5897	1.0970	5.8470	3.6474	2.4835	2.4978	4.8107	4.7417		1.7717	1.7823	6.7290	6.0563	6.0089
H12	2.7457	2.1717	4.1043	1.0991	5.0636	2.4959	2.5311	3.0764	4.3567	4.6365	1.7717		1.7765	6.0563	4.9843	5.2486
H13	2.7055	2.1634	4.0730	1.0966	5.0190	2.9683	3.0785	2.5014	4.6715	4.2511	1.7823	1.7765		6.0089	5.2486	4.8938
H14	3.4039	4.5897	2.1659	5.8470	1.0970	3.6474	4.8107	4.7417	2.4835	2.4978	6.7290	6.0563	6.0089		1.7717	1.7823
H15	2.7457	4.1043	2.1717	5.0636	1.0991	2.4959	4.3567	4.6365	2.5311	3.0764	6.0563	4.9843	5.2486	1.7717		1.7765
H16	2.7055	4.0730	2.1634	5.0190	1.0966	2.9683	4.6715	4.2511	3.0785	2.5014	6.0089	5.2486	4.8938	1.7823	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.243	N1	C2	H7	112.381
N1	C2	H8	107.485	N1	C3	C5	111.243
N1	C3	H9	112.381	N1	C3	H10	107.485
C2	N1	C3	113.760	C2	N1	H6	109.500
C2	C4	H11	110.776	C2	C4	H12	111.108
C2	C4	H13	110.599	C3	N1	H6	109.500
C3	C5	H14	110.776	C3	C5	H15	111.108
C3	C5	H16	110.599	C4	C2	H7	109.717
C4	C2	H8	109.593	C5	C3	H8	151.131
C5	C3	H10	109.593	H7	C2	H8	106.248
H9	C3	H10	106.248	H11	C4	H12	107.557
H11	C4	H13	108.684	H12	C4	H13	108.005
H14	C5	H15	107.557	H14	C5	H16	108.684
H15	C5	H16	108.005

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

using model chemistry: mPW1PW91/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	-0.457
2	C	0.780
3	C	0.780
4	C	0.428
5	C	0.428
6	H	0.008
7	H	-0.290
8	H	-0.338
9	H	-0.290
10	H	-0.338
11	H	-0.120
12	H	-0.151
13	H	-0.084
14	H	-0.120
15	H	-0.151
16	H	-0.084

	x	y	z	Total
	-0.771	0.419	0.000	0.878
CHELPG
AIM
ESP

	x	y	z
x	8.201	-0.147	0.000
y	-0.147	8.983	0.000
z	0.000	0.000	11.145

<r²>	187.122
(<r²>)^1/2	13.679

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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