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	hartrees
Energy at 0K	-212.630964
Energy at 298.15K	-212.643648
HF Energy	-212.630964
Nuclear repulsion energy	186.767418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3267	3.95
2	A'	3136	3026	41.76
3	A'	3111	3002	62.70
4	A'	3062	2954	47.71
5	A'	3050	2943	8.10
6	A'	2927	2825	163.04
7	A'	1592	1536	1.09
8	A'	1571	1516	2.74
9	A'	1559	1504	15.71
10	A'	1457	1406	6.41
11	A'	1436	1385	0.34
12	A'	1342	1295	0.88
13	A'	1255	1211	2.66
14	A'	1170	1129	8.34
15	A'	1028	992	1.35
16	A'	920	888	9.09
17	A'	857	827	5.67
18	A'	696	671	97.95
19	A'	420	405	0.63
20	A'	261	252	1.10
21	A'	185	178	1.47
22	A'	104	100	1.53
23	A"	3135	3025	8.81
24	A"	3111	3002	18.17
25	A"	3059	2951	4.54
26	A"	3049	2942	20.07
27	A"	2920	2817	14.05
28	A"	1582	1526	1.79
29	A"	1569	1514	3.88
30	A"	1563	1508	7.18
31	A"	1514	1461	9.44
32	A"	1454	1403	12.37
33	A"	1378	1329	36.38
34	A"	1323	1277	7.31
35	A"	1146	1106	6.99
36	A"	1129	1089	67.30
37	A"	1074	1036	0.94
38	A"	935	903	0.33
39	A"	846	816	0.89
40	A"	422	407	1.12
41	A"	260	251	0.95
42	A"	124	119	1.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.269	0.000
C2	0.016	0.537	1.241
C3	0.016	0.537	-1.241
C4	0.016	-0.390	2.469
C5	0.016	-0.390	-2.469
H6	-0.780	-0.919	0.000
H7	-0.837	1.241	1.305
H8	0.931	1.142	1.239
H9	-0.837	1.241	-1.305
H10	0.931	1.142	-1.239
H11	0.093	0.188	3.396
H12	-0.909	-0.978	2.507
H13	0.862	-1.080	2.401
H14	0.093	0.188	-3.396
H15	-0.909	-0.978	-2.507
H16	0.862	-1.080	-2.401

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4803	1.4803	2.4715	2.4715	1.0279	2.1705	2.0888	2.1705	2.0888	3.4270	2.7644	2.6715	3.4270	2.7644	2.6715
C2	1.4803		2.4825	1.5381	3.8239	2.0727	1.1075	1.0968	2.7759	2.7117	2.1837	2.1802	2.1622	4.6505	4.1472	4.0737
C3	1.4803	2.4825		3.8239	1.5381	2.0727	2.7759	2.7117	1.1075	1.0968	4.6505	4.1472	4.0737	2.1837	2.1802	2.1622
C4	2.4715	1.5381	3.8239		4.9371	2.6473	2.1773	2.1669	4.1983	4.1142	1.0950	1.0969	1.0937	5.8930	5.0947	4.9903
C5	2.4715	3.8239	1.5381	4.9371		2.6473	4.1983	4.1142	2.1773	2.1669	5.8930	5.0947	4.9903	1.0950	1.0969	1.0937
H6	1.0279	2.0727	2.0727	2.6473	2.6473		2.5244	2.9515	2.5244	2.9515	3.6766	2.5108	2.9133	3.6766	2.5108	2.9133
H7	2.1705	1.1075	2.7759	2.1773	4.1983	2.5244		1.7721	2.6099	3.0994	2.5183	2.5244	3.0777	4.9057	4.4111	4.6909
H8	2.0888	1.0968	2.7117	2.1669	4.1142	2.9515	1.7721		3.0994	2.4775	2.5029	3.0802	2.5080	4.8051	4.6807	4.2645
H9	2.1705	2.7759	1.1075	4.1983	2.1773	2.5244	2.6099	3.0994		1.7721	4.9057	4.4111	4.6909	2.5183	2.5244	3.0777
H10	2.0888	2.7117	1.0968	4.1142	2.1669	2.9515	3.0994	2.4775	1.7721		4.8051	4.6807	4.2645	2.5029	3.0802	2.5080
H11	3.4270	2.1837	4.6505	1.0950	5.8930	3.6766	2.5183	2.5029	4.9057	4.8051		1.7756	1.7858	6.7910	6.0992	5.9832
H12	2.7644	2.1802	4.1472	1.0969	5.0947	2.5108	2.5244	3.0802	4.4111	4.6807	1.7756		1.7772	6.0992	5.0136	5.2185
H13	2.6715	2.1622	4.0737	1.0937	4.9903	2.9133	3.0777	2.5080	4.6909	4.2645	1.7858	1.7772		5.9832	5.2185	4.8018
H14	3.4270	4.6505	2.1837	5.8930	1.0950	3.6766	4.9057	4.8051	2.5183	2.5029	6.7910	6.0992	5.9832		1.7756	1.7858
H15	2.7644	4.1472	2.1802	5.0947	1.0969	2.5108	4.4111	4.6807	2.5244	3.0802	6.0992	5.0136	5.2185	1.7756		1.7772
H16	2.6715	4.0737	2.1622	4.9903	1.0937	2.9133	4.6909	4.2645	3.0777	2.5080	5.9832	5.2185	4.8018	1.7858	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.921	N1	C2	H7	113.232
N1	C2	H8	107.357	N1	C3	C5	109.921
N1	C3	H9	113.232	N1	C3	H10	107.357
C2	N1	C3	113.970	C2	N1	H6	110.153
C2	C4	H11	110.937	C2	C4	H12	110.545
C2	C4	H13	109.319	C3	N1	H6	110.153
C3	C5	H14	110.937	C3	C5	H15	110.545
C3	C5	H16	109.319	C4	C2	H7	109.698
C4	C2	H8	109.509	C5	C3	H8	149.782
C5	C3	H10	109.509	H7	C2	H8	107.010
H9	C3	H10	107.010	H11	C4	H12	108.198
H11	C4	H13	109.352	H12	C4	H13	108.441
H14	C5	H15	108.198	H14	C5	H16	109.352
H15	C5	H16	108.441

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

using model chemistry: B3LYP/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	-0.562
2	C	-0.211
3	C	-0.211
4	C	-0.561
5	C	-0.561
6	H	0.260
7	H	0.157
8	H	0.197
9	H	0.157
10	H	0.197
11	H	0.185
12	H	0.180
13	H	0.205
14	H	0.185
15	H	0.180
16	H	0.205

	x	y	z	Total
	-0.852	0.386	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	6.352	0.165	0.000
y	0.165	6.727	0.000
z	0.000	0.000	8.716

<r²>	189.717
(<r²>)^1/2	13.774

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

using model chemistry: B3LYP/3-21G

States and conformations

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