CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-288.839275
Energy at 298.15K	-288.852727
Nuclear repulsion energy	265.450305

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3453	4.31
2	A	3168	3034	30.21
3	A	3153	3020	30.09
4	A	3091	2960	35.90
5	A	3070	2941	4.07
6	A	2908	2785	140.58
7	A	1507	1444	9.69
8	A	1484	1421	0.29
9	A	1479	1416	23.36
10	A	1437	1377	48.69
11	A	1416	1357	8.84
12	A	1382	1324	0.17
13	A	1297	1242	3.13
14	A	1193	1142	2.69
15	A	1167	1118	12.93
16	A	1099	1053	2.11
17	A	969	928	17.76
18	A	822	787	2.32
19	A	796	763	13.99
20	A	447	429	4.05
21	A	426	408	0.31
22	A	223	214	0.56
23	A	203	194	1.56
24	A	114	110	0.28
25	A	3167	3033	0.75
26	A	3153	3020	11.97
27	A	3080	2950	0.03
28	A	3070	2940	37.59
29	A	2898	2776	4.78
30	A	1504	1440	0.28
31	A	1480	1418	1.39
32	A	1467	1405	1.93
33	A	1399	1340	26.16
34	A	1372	1314	24.39
35	A	1296	1241	1.40
36	A	1209	1158	1.60
37	A	1098	1051	3.50
38	A	1078	1033	19.07
39	A	963	923	0.35
40	A	801	768	0.00
41	A	555	531	32.28
42	A	432	414	77.53
43	A	349	334	2.91
44	A	256	245	0.09
45	A	140	134	0.08

Unscaled Zero Point Vibrational Energy (zpe) 33613.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 32191.2 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 B1B95/6-31G(2df,p)

A	B	C
0.26240	0.06819	0.05978

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.181	-0.155	0.000
O2	1.049	-0.843	0.000
H3	1.741	-0.157	0.000
C4	-0.256	-0.207	2.455
C5	-0.256	-0.207	-2.455
C6	-0.256	0.650	1.205
C7	-0.256	0.650	-1.205
H8	0.650	-0.813	2.497
H9	0.650	-0.813	-2.497
H10	0.582	1.376	-1.235
H11	0.582	1.376	1.235
H12	-1.178	1.235	-1.140
H13	-1.178	1.235	1.140
H14	-1.114	-0.881	2.453
H15	-1.114	-0.881	-2.453
H16	-0.302	0.417	3.349
H17	-0.302	0.417	-3.349

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4100	1.9221	2.4566	2.4566	1.4511	1.4511	2.7126	2.7126	2.1099	2.1099	2.0556	2.0556	2.7227	2.7227	3.3998	3.3998
O2	1.4100		0.9738	2.8520	2.8520	2.3206	2.3206	2.5288	2.5288	2.5823	2.5823	3.2527	3.2527	3.2706	3.2706	3.8251	3.8251
H3	1.9221	0.9738		3.1647	3.1647	2.4680	2.4680	2.8025	2.8025	2.2847	2.2847	3.4291	3.4291	3.8327	3.8327	3.9649	3.9649
C4	2.4566	2.8520	3.1647		4.9099	1.5156	3.7591	1.0902	5.0701	4.1020	2.1670	3.9821	2.1587	1.0913	5.0274	1.0917	5.8378
C5	2.4566	2.8520	3.1647	4.9099		3.7591	1.5156	5.0701	1.0902	2.1670	4.1020	2.1587	3.9821	5.0274	1.0913	5.8378	1.0917
C6	1.4511	2.3206	2.4680	1.5156	3.7591		2.4103	2.1515	4.0823	2.6804	1.1089	2.5872	1.0941	2.1536	4.0572	2.1572	4.5605
C7	1.4511	2.3206	2.4680	3.7591	1.5156	2.4103		4.0823	2.1515	1.1089	2.6804	1.0941	2.5872	4.0572	2.1536	4.5605	2.1572
H8	2.7126	2.5288	2.8025	1.0902	5.0701	2.1515	4.0823		4.9936	4.3272	2.5273	4.5567	3.0620	1.7657	5.2547	1.7736	6.0494
H9	2.7126	2.5288	2.8025	5.0701	1.0902	4.0823	2.1515	4.9936		2.5273	4.3272	3.0620	4.5567	5.2547	1.7657	6.0494	1.7736
H10	2.1099	2.5823	2.2847	4.1020	2.1670	2.6804	1.1089	4.3272	2.5273		2.4707	1.7681	2.9598	4.6446	3.0747	4.7664	2.4837
H11	2.1099	2.5823	2.2847	2.1670	4.1020	1.1089	2.6804	2.5273	4.3272	2.4707		2.9598	1.7681	3.0747	4.6446	2.4837	4.7664
H12	2.0556	3.2527	3.4291	3.9821	2.1587	2.5872	1.0941	4.5567	3.0620	1.7681	2.9598		2.2805	4.1704	2.4912	4.6467	2.5132
H13	2.0556	3.2527	3.4291	2.1587	3.9821	1.0941	2.5872	3.0620	4.5567	2.9598	1.7681	2.2805		2.4912	4.1704	2.5132	4.6467
H14	2.7227	3.2706	3.8327	1.0913	5.0274	2.1536	4.0572	1.7657	5.2547	4.6446	3.0747	4.1704	2.4912		4.9052	1.7747	6.0005
H15	2.7227	3.2706	3.8327	5.0274	1.0913	4.0572	2.1536	5.2547	1.7657	3.0747	4.6446	2.4912	4.1704	4.9052		6.0005	1.7747
H16	3.3998	3.8251	3.9649	1.0917	5.8378	2.1572	4.5605	1.7736	6.0494	4.7664	2.4837	4.6467	2.5132	1.7747	6.0005		6.6984
H17	3.3998	3.8251	3.9649	5.8378	1.0917	4.5605	2.1572	6.0494	1.7736	2.4837	4.7664	2.5132	4.6467	6.0005	1.7747	6.6984

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.024	N1	C6	C4	111.784
N1	C6	H11	110.296	N1	C6	H13	106.899
N1	C7	C5	111.784	N1	C7	H10	110.296
N1	C7	H12	106.899	O2	N1	C6	108.394
O2	N1	C7	108.394	C4	C6	H11	110.353
C4	C6	H13	110.582	C5	C7	H10	110.353
C5	C7	H12	110.582	C6	N1	C7	112.306
C6	C4	H8	110.241	C6	C4	H14	110.338
C6	C4	H16	110.601	C7	C5	H9	110.241
C7	C5	H15	110.338	C7	C5	H17	110.601
H8	C4	H14	108.078	H8	C4	H16	108.750
H9	C5	H15	108.078	H9	C5	H17	108.750
H10	C7	H12	106.751	H11	C6	H13	106.751
H14	C4	H16	108.769	H15	C5	H17	108.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.003
2	O	-0.429
3	H	0.276
4	C	-0.400
5	C	-0.400
6	C	-0.117
7	C	-0.117
8	H	0.142
9	H	0.142
10	H	0.076
11	H	0.076
12	H	0.119
13	H	0.119
14	H	0.137
15	H	0.137
16	H	0.120
17	H	0.120

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

	x	y	z	Total
	0.303	2.042	0.000	2.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.238	0.544	0.000
y	0.544	-40.442	0.000
z	0.000	0.000	-37.329

Traceless
	x	y	z
x	2.647	0.544	0.000
y	0.544	-3.658	0.000
z	0.000	0.000	1.011

Polar
3z²-r²	2.022
x²-y²	4.203
xy	0.544
xz	0.000
yz	0.000

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

	x	y	z
x	8.070	-0.196	0.000
y	-0.196	7.807	0.000
z	0.000	0.000	10.021

<r²> (average value of r²) Å²

<r²>	208.197
(<r²>)^1/2	14.429

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)