CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-288.711847
Energy at 298.15K	-288.725016
HF Energy	-288.711847
Nuclear repulsion energy	262.760946

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3390	13.49
2	A'	3067	3030	32.35
3	A'	3053	3016	31.02
4	A'	2998	2961	30.07
5	A'	2983	2947	4.74
6	A'	2818	2784	154.85
7	A'	1460	1443	9.66
8	A'	1435	1417	8.25
9	A'	1429	1412	17.36
10	A'	1379	1363	42.02
11	A'	1364	1348	14.15
12	A'	1344	1328	0.20
13	A'	1258	1243	3.16
14	A'	1136	1122	0.17
15	A'	1123	1109	13.32
16	A'	1049	1036	4.33
17	A'	906	895	14.14
18	A'	800	790	2.14
19	A'	744	735	20.04
20	A'	443	437	3.71
21	A'	414	409	0.25
22	A'	206	204	0.04
23	A'	204	202	2.31
24	A'	109	108	0.30
25	A"	3066	3029	0.01
26	A"	3053	3016	10.30
27	A"	2986	2950	0.44
28	A"	2982	2946	44.39
29	A"	2805	2771	7.88
30	A"	1458	1440	1.28
31	A"	1433	1416	0.48
32	A"	1416	1399	1.43
33	A"	1354	1338	16.59
34	A"	1322	1306	27.98
35	A"	1256	1240	1.62
36	A"	1163	1149	2.99
37	A"	1061	1048	1.83
38	A"	1035	1022	22.44
39	A"	932	920	0.21
40	A"	778	769	0.02
41	A"	532	526	20.21
42	A"	374	370	88.56
43	A"	331	327	0.07
44	A"	235	232	0.00
45	A"	138	136	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32430.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 32037.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP

A	B	C
0.25305	0.06684	0.05858

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.148	-0.167	0.000
O2	1.143	-0.800	0.000
H3	1.808	-0.071	0.000
C4	-0.283	-0.214	2.486
C5	-0.283	-0.214	-2.486
C6	-0.283	0.635	1.219
C7	-0.283	0.635	-1.219
H8	0.659	-0.767	2.582
H9	0.659	-0.767	-2.582
H10	0.525	1.404	-1.263
H11	0.525	1.404	1.263
H12	-1.236	1.179	-1.130
H13	-1.236	1.179	1.130
H14	-1.105	-0.941	2.455
H15	-1.105	-0.941	-2.455
H16	-0.408	0.419	3.375
H17	-0.408	0.419	-3.375

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4383	1.9584	2.4898	2.4898	1.4659	1.4659	2.7711	2.7711	2.1247	2.1247	2.0670	2.0670	2.7460	2.7460	3.4349	3.4349
O2	1.4383		0.9865	2.9249	2.9249	2.3623	2.3623	2.6274	2.6274	2.6139	2.6139	3.2946	3.2946	3.3316	3.3316	3.9090	3.9090
H3	1.9584	0.9865		3.2509	3.2509	2.5208	2.5208	2.9108	2.9108	2.3268	2.3268	3.4788	3.4788	3.9072	3.9072	4.0666	4.0666
C4	2.4898	2.9249	3.2509		4.9714	1.5250	3.8013	1.0960	5.1841	4.1617	2.1829	3.9906	2.1652	1.0978	5.0611	1.0986	5.8957
C5	2.4898	2.9249	3.2509	4.9714		3.8013	1.5250	5.1841	1.0960	2.1829	4.1617	2.1652	3.9906	5.0611	1.0978	5.8957	1.0986
C6	1.4659	2.3623	2.5208	1.5250	3.8013		2.4388	2.1704	4.1600	2.7208	1.1152	2.5932	1.1010	2.1653	4.0820	2.1696	4.6007
C7	1.4659	2.3623	2.5208	3.8013	1.5250	2.4388		4.1600	2.1704	1.1152	2.7208	1.1010	2.5932	4.0820	2.1653	4.6007	2.1696
H8	2.7711	2.6274	2.9108	1.0960	5.1841	2.1704	4.1600		5.1643	4.4174	2.5439	4.5999	3.0800	1.7764	5.3397	1.7814	6.1667
H9	2.7711	2.6274	2.9108	5.1841	1.0960	4.1600	2.1704	5.1643		2.5439	4.4174	3.0800	4.5999	5.3397	1.7764	6.1667	1.7814
H10	2.1247	2.6139	2.3268	4.1617	2.1829	2.7208	1.1152	4.4174	2.5439		2.5255	1.7796	2.9791	4.6877	3.0943	4.8316	2.5098
H11	2.1247	2.6139	2.3268	2.1829	4.1617	1.1152	2.7208	2.5439	4.4174	2.5255		2.9791	1.7796	3.0943	4.6877	2.5098	4.8316
H12	2.0670	3.2946	3.4788	3.9906	2.1652	2.5932	1.1010	4.5999	3.0800	1.7796	2.9791		2.2603	4.1675	2.5040	4.6428	2.5101
H13	2.0670	3.2946	3.4788	2.1652	3.9906	1.1010	2.5932	3.0800	4.5999	2.9791	1.7796	2.2603		2.5040	4.1675	2.5101	4.6428
H14	2.7460	3.3316	3.9072	1.0978	5.0611	2.1653	4.0820	1.7764	5.3397	4.6877	3.0943	4.1675	2.5040		4.9099	1.7836	6.0265
H15	2.7460	3.3316	3.9072	5.0611	1.0978	4.0820	2.1653	5.3397	1.7764	3.0943	4.6877	2.5040	4.1675	4.9099		6.0265	1.7836
H16	3.4349	3.9090	4.0666	1.0986	5.8957	2.1696	4.6007	1.7814	6.1667	4.8316	2.5098	4.6428	2.5101	1.7836	6.0265		6.7491
H17	3.4349	3.9090	4.0666	5.8957	1.0986	4.6007	2.1696	6.1667	1.7814	2.5098	4.8316	2.5101	4.6428	6.0265	1.7836	6.7491

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.228	N1	C6	C4	112.689
N1	C6	H11	110.065	N1	C6	H13	106.399
N1	C7	C5	112.689	N1	C7	H10	110.065
N1	C7	H12	106.399	O2	N1	C6	108.852
O2	N1	C7	108.852	C4	C6	H11	110.580
C4	C6	H13	110.034	C5	C7	H10	110.580
C5	C7	H12	110.034	C6	N1	C7	112.575
C6	C4	H8	110.744	C6	C4	H14	110.230
C6	C4	H16	110.529	C7	C5	H9	110.744
C7	C5	H15	110.230	C7	C5	H17	110.529
H8	C4	H14	108.140	H8	C4	H16	108.528
H9	C5	H15	108.140	H9	C5	H17	108.528
H10	C7	H12	106.827	H11	C6	H13	106.827
H14	C4	H16	108.599	H15	C5	H17	108.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.012
2	O	-0.264
3	H	0.156
4	C	-0.228
5	C	-0.228
6	C	-0.032
7	C	-0.032
8	H	0.086
9	H	0.086
10	H	0.021
11	H	0.021
12	H	0.060
13	H	0.060
14	H	0.081
15	H	0.081
16	H	0.073
17	H	0.073

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.025	2.108	0.000	2.108
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.787	0.690	0.000
y	0.690	-41.841	0.000
z	0.000	0.000	-38.451

Traceless
	x	y	z
x	2.358	0.690	0.000
y	0.690	-3.722	0.000
z	0.000	0.000	1.363

Polar
3z²-r²	2.727
x²-y²	4.053
xy	0.690
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.661	-0.050	0.000
y	-0.050	9.406	0.000
z	0.000	0.000	12.058

<r²> (average value of r²) Å²

<r²>	213.048
(<r²>)^1/2	14.596

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: PBEPBE/Def2TZVPP

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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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)