CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-287.153434
Energy at 298.15K	-287.167238
Nuclear repulsion energy	265.620839

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4020	3640	5.69
2	A	3271	2962	71.78
3	A	3244	2938	58.65
4	A	3223	2918	39.40
5	A	3179	2878	2.41
6	A	3072	2781	150.45
7	A	1637	1483	9.39
8	A	1615	1463	2.89
9	A	1605	1453	9.99
10	A	1569	1421	26.22
11	A	1546	1400	38.21
12	A	1518	1375	0.02
13	A	1429	1294	7.08
14	A	1330	1204	3.32
15	A	1273	1153	12.67
16	A	1171	1060	3.18
17	A	1067	967	17.07
18	A	887	803	2.14
19	A	862	781	14.80
20	A	491	444	4.04
21	A	452	409	0.08
22	A	229	207	0.49
23	A	223	202	2.16
24	A	108	98	0.41
25	A	3269	2960	0.00
26	A	3244	2937	20.13
27	A	3206	2903	0.05
28	A	3178	2877	61.47
29	A	3058	2769	3.28
30	A	1629	1475	0.65
31	A	1607	1455	3.48
32	A	1603	1452	0.04
33	A	1542	1396	32.41
34	A	1512	1369	20.53
35	A	1411	1278	1.68
36	A	1315	1191	2.56
37	A	1190	1078	14.81
38	A	1169	1059	10.37
39	A	1008	913	0.03
40	A	864	782	0.39
41	A	587	532	26.17
42	A	458	414	106.55
43	A	370	335	6.24
44	A	265	240	0.08
45	A	134	121	0.23

Unscaled Zero Point Vibrational Energy (zpe) 35818.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 32433.7 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 HF/6-31G(2df,p)

A	B	C
0.26056	0.06766	0.05960

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.193	0.000
O2	-1.338	-0.179	0.000
H3	-1.379	-1.126	0.000
C4	0.049	0.363	2.458
C5	0.049	0.363	-2.458
C6	0.631	-0.287	1.212
C7	0.631	-0.287	-1.212
H8	-1.005	0.134	2.562
H9	-1.005	0.134	-2.562
H10	0.553	-1.380	-1.285
H11	0.553	-1.380	1.285
H12	1.688	-0.052	-1.137
H13	1.688	-0.052	1.137
H14	0.157	1.441	2.404
H15	0.157	1.441	-2.404
H16	0.567	0.006	3.343
H17	0.567	0.006	-3.343

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3883	1.9087	2.4647	2.4647	1.4488	1.4488	2.7521	2.7521	2.1047	2.1047	2.0497	2.0497	2.7136	2.7136	3.3962	3.3962
O2	1.3883		0.9485	2.8738	2.8738	2.3149	2.3149	2.6020	2.6020	2.5821	2.5821	3.2346	3.2346	3.2619	3.2619	3.8522	3.8522
H3	1.9087	0.9485		3.2096	3.2096	2.4934	2.4934	2.8795	2.8795	2.3344	2.3344	3.4433	3.4433	3.8386	3.8386	4.0309	4.0309
C4	2.4647	2.8738	3.2096		4.9166	1.5216	3.7731	1.0828	5.1342	4.1600	2.1602	3.9729	2.1461	1.0847	4.9819	1.0861	5.8356
C5	2.4647	2.8738	3.2096	4.9166		3.7731	1.5216	5.1342	1.0828	2.1602	4.1600	2.1461	3.9729	4.9819	1.0847	5.8356	1.0861
C6	1.4488	2.3149	2.4934	1.5216	3.7731		2.4247	2.1622	4.1348	2.7272	1.0974	2.5865	1.0851	2.1524	4.0364	2.1520	4.5655
C7	1.4488	2.3149	2.4934	3.7731	1.5216	2.4247		4.1348	2.1622	1.0974	2.7272	1.0851	2.5865	4.0364	2.1524	4.5655	2.1520
H8	2.7521	2.6020	2.8795	1.0828	5.1342	2.1622	4.1348		5.1230	4.4177	2.5191	4.5784	3.0520	1.7557	5.2648	1.7601	6.1117
H9	2.7521	2.6020	2.8795	5.1342	1.0828	4.1348	2.1622	5.1230		2.5191	4.4177	3.0520	4.5784	5.2648	1.7557	6.1117	1.7601
H10	2.1047	2.5821	2.3344	4.1600	2.1602	2.7272	1.0974	4.4177	2.5191		2.5707	1.7533	2.9864	4.6611	3.0600	4.8315	2.4807
H11	2.1047	2.5821	2.3344	2.1602	4.1600	1.0974	2.7272	2.5191	4.4177	2.5707		2.9864	1.7533	3.0600	4.6611	2.4807	4.8315
H12	2.0497	3.2346	3.4433	3.9729	2.1461	2.5865	1.0851	4.5784	3.0520	1.7533	2.9864		2.2735	4.1364	2.4854	4.6185	2.4756
H13	2.0497	3.2346	3.4433	2.1461	3.9729	1.0851	2.5865	3.0520	4.5784	2.9864	1.7533	2.2735		2.4854	4.1364	2.4756	4.6185
H14	2.7136	3.2619	3.8386	1.0847	4.9819	2.1524	4.0364	1.7557	5.2648	4.6611	3.0600	4.1364	2.4854		4.8088	1.7633	5.9383
H15	2.7136	3.2619	3.8386	4.9819	1.0847	4.0364	2.1524	5.2648	1.7557	3.0600	4.6611	2.4854	4.1364	4.8088		5.9383	1.7633
H16	3.3962	3.8522	4.0309	1.0861	5.8356	2.1520	4.5655	1.7601	6.1117	4.8315	2.4807	4.6185	2.4756	1.7633	5.9383		6.6866
H17	3.3962	3.8522	4.0309	5.8356	1.0861	4.5655	2.1520	6.1117	1.7601	2.4807	4.8315	2.4756	4.6185	5.9383	1.7633	6.6866

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.053	N1	C6	C4	112.123
N1	C6	H11	110.751	N1	C6	H13	107.100
N1	C7	C5	112.123	N1	C7	H10	110.751
N1	C7	H12	107.100	O2	N1	C6	109.340
O2	N1	C7	109.340	C4	C6	H11	110.091
C4	C6	H13	109.696	C5	C7	H10	110.091
C5	C7	H12	109.696	C6	N1	C7	113.605
C6	C4	H8	111.118	C6	C4	H14	110.229
C6	C4	H16	110.107	C7	C5	H9	111.118
C7	C5	H15	110.229	C7	C5	H17	110.107
H8	C4	H14	108.193	H8	C4	H16	108.481
H9	C5	H15	108.193	H9	C5	H17	108.481
H10	C7	H12	106.897	H11	C6	H13	106.897
H14	C4	H16	108.644	H15	C5	H17	108.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.042
2	O	-0.559
3	H	0.315
4	C	-0.402
5	C	-0.402
6	C	-0.100
7	C	-0.100
8	H	0.151
9	H	0.151
10	H	0.090
11	H	0.090
12	H	0.132
13	H	0.132
14	H	0.145
15	H	0.145
16	H	0.127
17	H	0.127

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

	x	y	z	Total
	1.342	-1.885	0.000	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.422	2.328	0.000
y	2.328	-37.829	0.000
z	0.000	0.000	-37.930

Traceless
	x	y	z
x	-1.543	2.328	0.000
y	2.328	0.847	0.000
z	0.000	0.000	0.696

Polar
3z²-r²	1.392
x²-y²	-1.593
xy	2.328
xz	0.000
yz	0.000

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

	x	y	z
x	7.737	0.132	0.000
y	0.132	7.304	0.000
z	0.000	0.000	9.139

<r²> (average value of r²) Å²

<r²>	209.473
(<r²>)^1/2	14.473

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)