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	hartrees
Energy at 0K	-210.954316
Energy at 298.15K	-210.966688
HF Energy	-210.954316
Nuclear repulsion energy	185.646099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3204	9.42
2	A'	3547	3129	0.88
3	A'	3536	3119	2.28
4	A'	3458	3050	8.20
5	A'	3365	2968	1.12
6	A'	3320	2929	30.55
7	A'	1710	1509	3.56
8	A'	1691	1492	5.81
9	A'	1688	1489	2.95
10	A'	1590	1403	0.67
11	A'	1531	1350	0.95
12	A'	1424	1256	1.81
13	A'	1353	1194	2.27
14	A'	1246	1099	10.66
15	A'	1158	1021	0.84
16	A'	1019	899	23.54
17	A'	894	788	4.17
18	A'	835	737	36.99
19	A'	439	387	0.13
20	A'	230	202	1.82
21	A'	192	169	1.12
22	A'	110	97	2.07
23	A"	3547	3129	0.23
24	A"	3536	3119	0.20
25	A"	3459	3052	0.11
26	A"	3365	2968	1.36
27	A"	3321	2930	4.03
28	A"	1707	1506	0.15
29	A"	1692	1492	0.08
30	A"	1685	1486	4.12
31	A"	1615	1425	8.68
32	A"	1584	1398	2.88
33	A"	1473	1299	37.58
34	A"	1394	1229	2.22
35	A"	1232	1087	6.44
36	A"	1182	1043	4.13
37	A"	1154	1018	8.61
38	A"	1032	910	0.57
39	A"	870	768	1.00
40	A"	427	376	0.64
41	A"	229	202	0.56
42	A"	125	110	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.019	-0.350	0.000
C2	0.019	0.520	1.227
C3	0.019	0.520	-1.227
C4	0.019	-0.354	2.499
C5	0.019	-0.354	-2.499
H6	-0.921	-0.832	0.000
H7	-0.837	1.226	1.256
H8	0.940	1.128	1.197
H9	-0.837	1.226	-1.256
H10	0.940	1.128	-1.197
H11	0.071	0.277	3.396
H12	-0.895	-0.958	2.554
H13	0.882	-1.031	2.492
H14	0.071	0.277	-3.396
H15	-0.895	-0.958	-2.554
H16	0.882	-1.031	-2.492

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5045	1.5045	2.4989	2.4989	1.0564	2.1901	2.1131	2.1901	2.1131	3.4537	2.7801	2.7234	3.4537	2.7801	2.7234
C2	1.5045		2.4538	1.5434	3.8270	2.0538	1.1102	1.1034	2.7199	2.6631	2.1832	2.1874	2.1796	4.6295	4.1616	4.1207
C3	1.5045	2.4538		3.8270	1.5434	2.0538	2.7199	2.6631	1.1102	1.1034	4.6295	4.1616	4.1207	2.1832	2.1874	2.1796
C4	2.4989	1.5434	3.8270		4.9979	2.7125	2.1847	2.1765	4.1630	4.0868	1.0976	1.0979	1.0967	5.9287	5.1706	5.1100
C5	2.4989	3.8270	1.5434	4.9979		2.7125	4.1630	4.0868	2.1847	2.1765	5.9287	5.1706	5.1100	1.0976	1.0979	1.0967
H6	1.0564	2.0538	2.0538	2.7125	2.7125		2.4124	2.9557	2.4124	2.9557	3.7075	2.5573	3.0822	3.7075	2.5573	3.0822
H7	2.1901	1.1102	2.7199	2.1847	4.1630	2.4124		1.7811	2.5126	3.0311	2.5107	2.5414	3.0944	4.8341	4.3924	4.7008
H8	2.1131	1.1034	2.6631	2.1765	4.0868	2.9557	1.7811		3.0311	2.3940	2.5128	3.0922	2.5178	4.7511	4.6680	4.2744
H9	2.1901	2.7199	1.1102	4.1630	2.1847	2.4124	2.5126	3.0311		1.7811	4.8341	4.3924	4.7008	2.5107	2.5414	3.0944
H10	2.1131	2.6631	1.1034	4.0868	2.1765	2.9557	3.0311	2.3940	1.7811		4.7511	4.6680	4.2744	2.5128	3.0922	2.5178
H11	3.4537	2.1832	4.6295	1.0976	5.9287	3.7075	2.5107	2.5128	4.8341	4.7511		1.7801	1.7845	6.7917	6.1531	6.0855
H12	2.7801	2.1874	4.1616	1.0979	5.1706	2.5573	2.5414	3.0922	4.3924	4.6680	1.7801		1.7798	6.1531	5.1080	5.3503
H13	2.7234	2.1796	4.1207	1.0967	5.1100	3.0822	3.0944	2.5178	4.7008	4.2744	1.7845	1.7798		6.0855	5.3503	4.9839
H14	3.4537	4.6295	2.1832	5.9287	1.0976	3.7075	4.8341	4.7511	2.5107	2.5128	6.7917	6.1531	6.0855		1.7801	1.7845
H15	2.7801	4.1616	2.1874	5.1706	1.0979	2.5573	4.3924	4.6680	2.5414	3.0922	6.1531	5.1080	5.3503	1.7801		1.7798
H16	2.7234	4.1207	2.1796	5.1100	1.0967	3.0822	4.7008	4.2744	3.0944	2.5178	6.0855	5.3503	4.9839	1.7845	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.142	N1	C2	H7	112.913
N1	C2	H8	107.247	N1	C3	C5	110.142
N1	C3	H9	112.913	N1	C3	H10	107.247
C2	N1	C3	109.271	C2	N1	H6	105.300
C2	C4	H11	110.377	C2	C4	H12	110.692
C2	C4	H13	110.143	C3	N1	H6	105.300
C3	C5	H14	110.377	C3	C5	H15	110.692
C3	C5	H16	110.143	C4	C2	H7	109.757
C4	C2	H8	109.518	C5	C3	H8	151.563
C5	C3	H10	109.518	H7	C2	H8	107.149
H9	C3	H10	107.149	H11	C4	H12	108.350
H11	C4	H13	108.829	H12	C4	H13	108.390
H14	C5	H15	108.350	H14	C5	H16	108.829
H15	C5	H16	108.390

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

using model chemistry: PBE1PBE/STO-3G

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	-0.302
2	C	-0.073
3	C	-0.073
4	C	-0.234
5	C	-0.234
6	H	0.152
7	H	0.061
8	H	0.079
9	H	0.061
10	H	0.079
11	H	0.079
12	H	0.075
13	H	0.087
14	H	0.079
15	H	0.075
16	H	0.087

	x	y	z	Total
	-1.032	0.777	0.000	1.291
CHELPG
AIM
ESP

	x	y	z
x	3.472	0.246	0.000
y	0.246	3.548	0.000
z	0.000	0.000	4.781

<r²>	190.125
(<r²>)^1/2	13.789

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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