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	hartrees
Energy at 0K	-211.083878
Energy at 298.15K	-211.096201
HF Energy	-211.083878
Nuclear repulsion energy	185.684233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3191	9.47
2	A'	3534	3121	0.94
3	A'	3523	3111	2.32
4	A'	3445	3042	8.11
5	A'	3353	2961	1.10
6	A'	3307	2920	30.50
7	A'	1701	1502	3.33
8	A'	1683	1486	5.44
9	A'	1680	1483	3.12
10	A'	1582	1397	0.60
11	A'	1521	1343	0.96
12	A'	1414	1248	1.82
13	A'	1344	1186	2.22
14	A'	1237	1092	10.49
15	A'	1149	1015	0.85
16	A'	1010	892	22.91
17	A'	886	783	4.21
18	A'	824	728	38.01
19	A'	433	382	0.14
20	A'	228	201	1.84
21	A'	188	166	1.13
22	A'	108	95	2.02
23	A"	3534	3121	0.24
24	A"	3523	3111	0.22
25	A"	3447	3043	0.10
26	A"	3353	2961	1.37
27	A"	3308	2921	4.02
28	A"	1698	1500	0.16
29	A"	1683	1486	0.07
30	A"	1677	1480	4.01
31	A"	1604	1417	8.75
32	A"	1576	1392	2.43
33	A"	1464	1293	39.05
34	A"	1385	1223	2.04
35	A"	1224	1081	6.45
36	A"	1174	1037	4.27
37	A"	1146	1012	8.36
38	A"	1025	905	0.52
39	A"	864	763	0.98
40	A"	421	371	0.63
41	A"	228	201	0.55
42	A"	123	109	0.80

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	-0.353	2.499
C5	0.019	-0.353	-2.499
H6	-0.919	-0.836	0.000
H7	-0.837	1.225	1.256
H8	0.939	1.127	1.197
H9	-0.837	1.225	-1.256
H10	0.939	1.127	-1.197
H11	0.071	0.278	3.395
H12	-0.895	-0.958	2.555
H13	0.882	-1.030	2.493
H14	0.071	0.278	-3.395
H15	-0.895	-0.958	-2.555
H16	0.882	-1.030	-2.493

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5041	1.5041	2.4991	2.4991	1.0561	2.1891	2.1121	2.1891	2.1121	3.4533	2.7808	2.7240	3.4533	2.7808	2.7240
C2	1.5041		2.4538	1.5429	3.8269	2.0549	1.1096	1.1027	2.7194	2.6625	2.1825	2.1869	2.1791	4.6289	4.1620	4.1210
C3	1.5041	2.4538		3.8269	1.5429	2.0549	2.7194	2.6625	1.1096	1.1027	4.6289	4.1620	4.1210	2.1825	2.1869	2.1791
C4	2.4991	1.5429	3.8269		4.9982	2.7125	2.1839	2.1757	4.1622	4.0861	1.0971	1.0973	1.0962	5.9283	5.1716	5.1110
C5	2.4991	3.8269	1.5429	4.9982		2.7125	4.1622	4.0861	2.1839	2.1757	5.9283	5.1716	5.1110	1.0971	1.0973	1.0962
H6	1.0561	2.0549	2.0549	2.7125	2.7125		2.4148	2.9557	2.4148	2.9557	3.7077	2.5581	3.0811	3.7077	2.5581	3.0811
H7	2.1891	1.1096	2.7194	2.1839	4.1622	2.4148		1.7798	2.5118	3.0297	2.5099	2.5409	3.0934	4.8329	4.3923	4.7003
H8	2.1121	1.1027	2.6625	2.1757	4.0861	2.9557	1.7798		3.0297	2.3933	2.5119	3.0912	2.5173	4.7499	4.6675	4.2743
H9	2.1891	2.7194	1.1096	4.1622	2.1839	2.4148	2.5118	3.0297		1.7798	4.8329	4.3923	4.7003	2.5099	2.5409	3.0934
H10	2.1121	2.6625	1.1027	4.0861	2.1757	2.9557	3.0297	2.3933	1.7798		4.7499	4.6675	4.2743	2.5119	3.0912	2.5173
H11	3.4533	2.1825	4.6289	1.0971	5.9283	3.7077	2.5099	2.5119	4.8329	4.7499		1.7790	1.7834	6.7906	6.1535	6.0859
H12	2.7808	2.1869	4.1620	1.0973	5.1716	2.5581	2.5409	3.0912	4.3923	4.6675	1.7790		1.7789	6.1535	5.1101	5.3519
H13	2.7240	2.1791	4.1210	1.0962	5.1110	3.0811	3.0934	2.5173	4.7003	4.2743	1.7834	1.7789		6.0859	5.3519	4.9859
H14	3.4533	4.6289	2.1825	5.9283	1.0971	3.7077	4.8329	4.7499	2.5099	2.5119	6.7906	6.1535	6.0859		1.7790	1.7834
H15	2.7808	4.1620	2.1869	5.1716	1.0973	2.5581	4.3923	4.6675	2.5409	3.0912	6.1535	5.1101	5.3519	1.7790		1.7789
H16	2.7240	4.1210	2.1791	5.1110	1.0962	3.0811	4.7003	4.2743	3.0934	2.5173	6.0859	5.3519	4.9859	1.7834	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.199	N1	C2	H7	112.894
N1	C2	H8	107.227	N1	C3	C5	110.199
N1	C3	H9	112.894	N1	C3	H10	107.227
C2	N1	C3	109.315	C2	N1	H6	105.422
C2	C4	H11	110.385	C2	C4	H12	110.720
C2	C4	H13	110.167	C3	N1	H6	105.422
C3	C5	H14	110.385	C3	C5	H15	110.720
C3	C5	H16	110.167	C4	C2	H7	109.762
C4	C2	H8	109.525	C5	C3	H8	151.594
C5	C3	H10	109.525	H7	C2	H8	107.117
H9	C3	H10	107.117	H11	C4	H12	108.324
H11	C4	H13	108.804	H12	C4	H13	108.379
H14	C5	H15	108.324	H14	C5	H16	108.804
H15	C5	H16	108.379

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

using model chemistry: B1B95/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	-0.307
2	C	-0.067
3	C	-0.067
4	C	-0.229
5	C	-0.229
6	H	0.152
7	H	0.060
8	H	0.077
9	H	0.060
10	H	0.077
11	H	0.077
12	H	0.073
13	H	0.086
14	H	0.077
15	H	0.073
16	H	0.086

	x	y	z
x	3.506	0.250	0.000
y	0.250	3.588	0.000
z	0.000	0.000	4.853

<r²>	190.141
(<r²>)^1/2	13.789

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

using model chemistry: B1B95/STO-3G

States and conformations

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