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	hartrees
Energy at 0K	-213.729583
Energy at 298.15K	-213.742281
HF Energy	-213.729583
Nuclear repulsion energy	188.220476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3364	0.65
2	A'	3141	3031	35.12
3	A'	3119	3010	60.43
4	A'	3046	2939	65.13
5	A'	3040	2934	10.50
6	A'	2919	2817	187.46
7	A'	1503	1450	1.08
8	A'	1473	1421	2.37
9	A'	1459	1408	14.30
10	A'	1417	1368	2.26
11	A'	1373	1325	0.50
12	A'	1308	1262	3.62
13	A'	1223	1181	1.42
14	A'	1159	1119	15.24
15	A'	1075	1038	7.69
16	A'	906	875	7.57
17	A'	824	795	1.52
18	A'	782	755	68.94
19	A'	426	411	0.21
20	A'	264	255	0.56
21	A'	184	178	0.69
22	A'	110	106	0.95
23	A"	3141	3031	12.22
24	A"	3119	3010	11.35
25	A"	3044	2938	3.41
26	A"	3039	2933	29.63
27	A"	2913	2811	15.56
28	A"	1499	1447	30.95
29	A"	1485	1433	0.86
30	A"	1469	1418	5.50
31	A"	1454	1404	3.68
32	A"	1389	1341	14.90
33	A"	1339	1292	37.22
34	A"	1270	1225	3.71
35	A"	1186	1145	46.93
36	A"	1103	1064	6.76
37	A"	1064	1027	4.32
38	A"	953	920	0.16
39	A"	806	778	0.30
40	A"	424	409	0.59
41	A"	263	254	0.73
42	A"	118	114	1.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.279	0.000
C2	0.017	0.516	1.217
C3	0.017	0.516	-1.217
C4	0.017	-0.372	2.452
C5	0.017	-0.372	-2.452
H6	-0.810	-0.880	0.000
H7	-0.836	1.232	1.270
H8	0.931	1.138	1.211
H9	-0.836	1.232	-1.270
H10	0.931	1.138	-1.211
H11	0.075	0.228	3.373
H12	-0.904	-0.977	2.508
H13	0.872	-1.065	2.428
H14	0.075	0.228	-3.373
H15	-0.904	-0.977	-2.508
H16	0.872	-1.065	-2.428

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4537	1.4537	2.4534	2.4534	1.0222	2.1498	2.0754	2.1498	2.0754	3.4109	2.7620	2.6915	3.4109	2.7620	2.6915
C2	1.4537		2.4349	1.5206	3.7751	2.0281	1.1150	1.1050	2.7252	2.6681	2.1752	2.1780	2.1671	4.5995	4.1181	4.0644
C3	1.4537	2.4349		3.7751	1.5206	2.0281	2.7252	2.6681	1.1150	1.1050	4.5995	4.1181	4.0644	2.1752	2.1780	2.1671
C4	2.4534	1.5206	3.7751		4.9032	2.6365	2.1676	2.1573	4.1413	4.0658	1.1008	1.1034	1.1008	5.8554	5.0809	5.0020
C5	2.4534	3.7751	1.5206	4.9032		2.6365	4.1413	4.0658	2.1676	2.1573	5.8554	5.0809	5.0020	1.1008	1.1034	1.1008
H6	1.0222	2.0281	2.0281	2.6365	2.6365		2.4640	2.9266	2.4640	2.9266	3.6584	2.5120	2.9592	3.6584	2.5120	2.9592
H7	2.1498	1.1150	2.7252	2.1676	4.1413	2.4640		1.7701	2.5395	3.0470	2.5021	2.5332	3.0881	4.8364	4.3769	4.6762
H8	2.0754	1.1050	2.6681	2.1573	4.0658	2.9266	1.7701		3.0470	2.4223	2.4965	3.0856	2.5175	4.7509	4.6554	4.2543
H9	2.1498	2.7252	1.1150	4.1413	2.1676	2.4640	2.5395	3.0470		1.7701	4.8364	4.3769	4.6762	2.5021	2.5332	3.0881
H10	2.0754	2.6681	1.1050	4.0658	2.1573	2.9266	3.0470	2.4223	1.7701		4.7509	4.6554	4.2543	2.4965	3.0856	2.5175
H11	3.4109	2.1752	4.5995	1.1008	5.8554	3.6584	2.5021	2.4965	4.8364	4.7509		1.7767	1.7889	6.7453	6.0825	5.9961
H12	2.7620	2.1780	4.1181	1.1034	5.0809	2.5120	2.5332	3.0856	4.3769	4.6554	1.7767		1.7804	6.0825	5.0167	5.2468
H13	2.6915	2.1671	4.0644	1.1008	5.0020	2.9592	3.0881	2.5175	4.6762	4.2543	1.7889	1.7804		5.9961	5.2468	4.8556
H14	3.4109	4.5995	2.1752	5.8554	1.1008	3.6584	4.8364	4.7509	2.5021	2.4965	6.7453	6.0825	5.9961		1.7767	1.7889
H15	2.7620	4.1181	2.1780	5.0809	1.1034	2.5120	4.3769	4.6554	2.5332	3.0856	6.0825	5.0167	5.2468	1.7767		1.7804
H16	2.6915	4.0644	2.1671	5.0020	1.1008	2.9592	4.6762	4.2543	3.0881	2.5175	5.9961	5.2468	4.8556	1.7889	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.127	N1	C2	H7	112.964
N1	C2	H8	107.625	N1	C3	C5	111.127
N1	C3	H9	112.964	N1	C3	H10	107.625
C2	N1	C3	113.746	C2	N1	H6	108.744
C2	C4	H11	111.137	C2	C4	H12	111.209
C2	C4	H13	110.498	C3	N1	H6	108.744
C3	C5	H14	111.137	C3	C5	H15	111.209
C3	C5	H16	110.498	C4	C2	H7	109.696
C4	C2	H8	109.479	C5	C3	H8	151.034
C5	C3	H10	109.479	H7	C2	H8	105.748
H9	C3	H10	105.748	H11	C4	H12	107.426
H11	C4	H13	108.689	H12	C4	H13	107.751
H14	C5	H15	107.426	H14	C5	H16	108.689
H15	C5	H16	107.751

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

using model chemistry: B3PW91/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	-0.252
2	C	-0.009
3	C	-0.009
4	C	-0.085
5	C	-0.085
6	H	0.086
7	H	0.011
8	H	0.039
9	H	0.011
10	H	0.039
11	H	0.040
12	H	0.037
13	H	0.050
14	H	0.040
15	H	0.037
16	H	0.050

	x	y	z	Total
	-0.716	0.298	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	7.163	0.057	0.000
y	0.057	7.674	0.000
z	0.000	0.000	9.817

<r²>	187.227
(<r²>)^1/2	13.683

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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