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	hartrees
Energy at 0K	-213.817904
Energy at 298.15K	-213.830609
HF Energy	-213.817904
Nuclear repulsion energy	189.010905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3380	0.06
2	A'	3143	2999	41.12
3	A'	3124	2981	64.47
4	A'	3063	2922	57.81
5	A'	3054	2913	8.91
6	A'	2943	2808	179.12
7	A'	1533	1462	2.77
8	A'	1505	1435	3.18
9	A'	1494	1425	16.09
10	A'	1437	1371	2.86
11	A'	1402	1337	1.93
12	A'	1324	1263	3.85
13	A'	1237	1180	1.85
14	A'	1175	1120	15.64
15	A'	1076	1027	7.47
16	A'	908	866	5.21
17	A'	832	794	0.94
18	A'	762	727	85.91
19	A'	427	408	0.30
20	A'	258	247	1.04
21	A'	184	176	0.89
22	A'	110	105	1.33
23	A"	3143	2999	10.31
24	A"	3124	2980	15.48
25	A"	3061	2921	3.55
26	A"	3053	2913	26.87
27	A"	2939	2803	15.49
28	A"	1522	1452	9.97
29	A"	1514	1444	12.17
30	A"	1501	1432	8.93
31	A"	1485	1417	12.33
32	A"	1416	1351	16.19
33	A"	1364	1301	22.67
34	A"	1290	1230	4.21
35	A"	1184	1129	52.01
36	A"	1122	1070	8.83
37	A"	1075	1025	2.43
38	A"	955	911	0.25
39	A"	813	776	0.45
40	A"	428	408	0.52
41	A"	257	245	0.60
42	A"	116	110	1.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.275	0.000
C2	0.017	0.515	1.216
C3	0.017	0.515	-1.216
C4	0.017	-0.371	2.447
C5	0.017	-0.371	-2.447
H6	-0.779	-0.903	0.000
H7	-0.834	1.216	1.263
H8	0.921	1.131	1.211
H9	-0.834	1.216	-1.263
H10	0.921	1.131	-1.211
H11	0.054	0.228	3.358
H12	-0.887	-0.983	2.492
H13	0.877	-1.041	2.436
H14	0.054	0.228	-3.358
H15	-0.887	-0.983	-2.492
H16	0.877	-1.041	-2.436

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4502	1.4502	2.4486	2.4486	1.0130	2.1321	2.0644	2.1321	2.0644	3.3957	2.7437	2.6944	3.3957	2.7437	2.6944
C2	1.4502		2.4321	1.5161	3.7683	2.0299	1.1040	1.0943	2.7136	2.6621	2.1613	2.1653	2.1561	4.5831	4.0999	4.0617
C3	1.4502	2.4321		3.7683	1.5161	2.0299	2.7136	2.6621	1.1040	1.0943	4.5831	4.0999	4.0617	2.1613	2.1653	2.1561
C4	2.4486	1.5161	3.7683		4.8935	2.6272	2.1550	2.1450	4.1241	4.0559	1.0911	1.0930	1.0905	5.8356	5.0579	5.0030
C5	2.4486	3.7683	1.5161	4.8935		2.6272	4.1241	4.0559	2.1550	2.1450	5.8356	5.0579	5.0030	1.0911	1.0930	1.0905
H6	1.0130	2.0299	2.0299	2.6272	2.6272		2.4677	2.9139	2.4677	2.9139	3.6397	2.4955	2.9485	3.6397	2.4955	2.9485
H7	2.1321	1.1040	2.7136	2.1550	4.1241	2.4677		1.7579	2.5266	3.0345	2.4803	2.5199	3.0659	4.8084	4.3522	4.6593
H8	2.0644	1.0943	2.6621	2.1450	4.0559	2.9139	1.7579		3.0345	2.4214	2.4855	3.0629	2.4946	4.7371	4.6313	4.2450
H9	2.1321	2.7136	1.1040	4.1241	2.1550	2.4677	2.5266	3.0345		1.7579	4.8084	4.3522	4.6593	2.4803	2.5199	3.0659
H10	2.0644	2.6621	1.0943	4.0559	2.1450	2.9139	3.0345	2.4214	1.7579		4.7371	4.6313	4.2450	2.4855	3.0629	2.4946
H11	3.3957	2.1613	4.5831	1.0911	5.8356	3.6397	2.4803	2.4855	4.8084	4.7371		1.7615	1.7719	6.7158	6.0476	5.9882
H12	2.7437	2.1653	4.0999	1.0930	5.0579	2.4955	2.5199	3.0629	4.3522	4.6313	1.7615		1.7660	6.0476	4.9837	5.2344
H13	2.6944	2.1561	4.0617	1.0905	5.0030	2.9485	3.0659	2.4946	4.6593	4.2450	1.7719	1.7660		5.9882	5.2344	4.8719
H14	3.3957	4.5831	2.1613	5.8356	1.0911	3.6397	4.8084	4.7371	2.4803	2.4855	6.7158	6.0476	5.9882		1.7615	1.7719
H15	2.7437	4.0999	2.1653	5.0579	1.0930	2.4955	4.3522	4.6313	2.5199	3.0629	6.0476	4.9837	5.2344	1.7615		1.7660
H16	2.6944	4.0617	2.1561	5.0030	1.0905	2.9485	4.6593	4.2450	3.0659	2.4946	5.9882	5.2344	4.8719	1.7719	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.252	N1	C2	H7	112.472
N1	C2	H8	107.631	N1	C3	C5	111.252
N1	C3	H9	112.472	N1	C3	H10	107.631
C2	N1	C3	113.971	C2	N1	H6	109.713
C2	C4	H11	110.931	C2	C4	H12	111.141
C2	C4	H13	110.554	C3	N1	H6	109.713
C3	C5	H14	110.931	C3	C5	H15	111.141
C3	C5	H16	110.554	C4	C2	H7	109.662
C4	C2	H8	109.449	C5	C3	H8	151.074
C5	C3	H10	109.449	H7	C2	H8	106.196
H9	C3	H10	106.196	H11	C4	H12	107.515
H11	C4	H13	108.624	H12	C4	H13	107.957
H14	C5	H15	107.515	H14	C5	H16	108.624
H15	C5	H16	107.957

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

using model chemistry: mPW1PW91/TZVP

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	-0.268
2	C	-0.148
3	C	-0.148
4	C	-0.349
5	C	-0.349
6	H	0.188
7	H	0.083
8	H	0.109
9	H	0.083
10	H	0.109
11	H	0.116
12	H	0.105
13	H	0.124
14	H	0.116
15	H	0.105
16	H	0.124

	x	y	z	Total
	-0.808	0.398	0.000	0.900
CHELPG
AIM
ESP

	x	y	z
x	7.690	-0.035	0.000
y	-0.035	8.174	0.000
z	0.000	0.000	10.153

<r²>	186.422
(<r²>)^1/2	13.654

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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