CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-288.875378
Energy at 298.15K	-288.888898
Nuclear repulsion energy	265.370726

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3400	12.00
2	A	3157	3027	46.75
3	A	3139	3009	43.71
4	A	3094	2966	38.18
5	A	3066	2939	4.64
6	A	2907	2786	181.43
7	A	1527	1464	15.91
8	A	1502	1440	2.11
9	A	1497	1435	30.36
10	A	1452	1392	54.86
11	A	1434	1374	8.56
12	A	1398	1340	0.53
13	A	1318	1263	3.72
14	A	1199	1150	0.75
15	A	1174	1125	15.38
16	A	1100	1054	2.67
17	A	969	929	17.40
18	A	830	796	1.90
19	A	797	764	19.95
20	A	461	442	5.12
21	A	430	412	0.11
22	A	228	218	0.32
23	A	208	200	2.00
24	A	117	112	0.33
25	A	3156	3026	0.61
26	A	3139	3009	16.69
27	A	3082	2954	0.05
28	A	3065	2938	49.45
29	A	2895	2775	5.52
30	A	1524	1460	0.79
31	A	1500	1437	1.05
32	A	1486	1425	2.26
33	A	1418	1360	31.80
34	A	1387	1330	18.55
35	A	1312	1258	1.05
36	A	1215	1165	2.84
37	A	1107	1061	2.74
38	A	1089	1044	22.14
39	A	968	928	0.37
40	A	810	776	0.00
41	A	563	540	41.79
42	A	433	415	97.11
43	A	349	335	2.00
44	A	263	252	0.12
45	A	144	138	0.19

Unscaled Zero Point Vibrational Energy (zpe) 33726.4 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 32330.1 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 B1B95/6-311G*

A	B	C
0.26146	0.06816	0.05979

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.177	-0.156	0.000
O2	1.066	-0.827	0.000
H3	1.756	-0.137	0.000
C4	-0.261	-0.212	2.453
C5	-0.261	-0.212	-2.453
C6	-0.261	0.647	1.207
C7	-0.261	0.647	-1.207
H8	0.650	-0.806	2.509
H9	0.650	-0.806	-2.509
H10	0.574	1.376	-1.239
H11	0.574	1.376	1.239
H12	-1.184	1.228	-1.142
H13	-1.184	1.228	1.142
H14	-1.109	-0.897	2.440
H15	-1.109	-0.897	-2.440
H16	-0.327	0.407	3.349
H17	-0.327	0.407	-3.349

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4123	1.9333	2.4551	2.4551	1.4521	1.4521	2.7209	2.7209	2.1086	2.1086	2.0575	2.0575	2.7145	2.7145	3.3997	3.3997
O2	1.4123		0.9759	2.8556	2.8556	2.3213	2.3213	2.5435	2.5435	2.5746	2.5746	3.2538	3.2538	3.2689	3.2689	3.8316	3.8316
H3	1.9333	0.9759		3.1765	3.1765	2.4777	2.4777	2.8228	2.8228	2.2851	2.2851	3.4368	3.4368	3.8389	3.8389	3.9818	3.9818
C4	2.4551	2.8556	3.1765		4.9060	1.5136	3.7593	1.0890	5.0800	4.1049	2.1657	3.9810	2.1553	1.0905	5.0126	1.0913	5.8357
C5	2.4551	2.8556	3.1765	4.9060		3.7593	1.5136	5.0800	1.0890	2.1657	4.1049	2.1553	3.9810	5.0126	1.0905	5.8357	1.0913
C6	1.4521	2.3213	2.4777	1.5136	3.7593		2.4137	2.1537	4.0929	2.6853	1.1083	2.5896	1.0928	2.1503	4.0497	2.1570	4.5631
C7	1.4521	2.3213	2.4777	3.7593	1.5136	2.4137		4.0929	2.1537	1.1083	2.6853	1.0928	2.5896	4.0497	2.1503	4.5631	2.1570
H8	2.7209	2.5435	2.8228	1.0890	5.0800	2.1537	4.0929		5.0184	4.3381	2.5261	4.5642	3.0615	1.7625	5.2527	1.7702	6.0622
H9	2.7209	2.5435	2.8228	5.0800	1.0890	4.0929	2.1537	5.0184		2.5261	4.3381	3.0615	4.5642	5.2527	1.7625	6.0622	1.7702
H10	2.1086	2.5746	2.2851	4.1049	2.1657	2.6853	1.1083	4.3381	2.5261		2.4785	1.7668	2.9634	4.6401	3.0721	4.7756	2.4906
H11	2.1086	2.5746	2.2851	2.1657	4.1049	1.1083	2.6853	2.5261	4.3381	2.4785		2.9634	1.7668	3.0721	4.6401	2.4906	4.7756
H12	2.0575	3.2538	3.4368	3.9810	2.1553	2.5896	1.0928	4.5642	3.0615	1.7668	2.9634		2.2835	4.1650	2.4911	4.6453	2.5063
H13	2.0575	3.2538	3.4368	2.1553	3.9810	1.0928	2.5896	3.0615	4.5642	2.9634	1.7668	2.2835		2.4911	4.1650	2.5063	4.6453
H14	2.7145	3.2689	3.8389	1.0905	5.0126	2.1503	4.0497	1.7625	5.2527	4.6401	3.0721	4.1650	2.4911		4.8791	1.7718	5.9852
H15	2.7145	3.2689	3.8389	5.0126	1.0905	4.0497	2.1503	5.2527	1.7625	3.0721	4.6401	2.4911	4.1650	4.8791		5.9852	1.7718
H16	3.3997	3.8316	3.9818	1.0913	5.8357	2.1570	4.5631	1.7702	6.0622	4.7756	2.4906	4.6453	2.5063	1.7718	5.9852		6.6988
H17	3.3997	3.8316	3.9818	5.8357	1.0913	4.5631	2.1570	6.0622	1.7702	2.4906	4.7756	2.5063	4.6453	5.9852	1.7718	6.6988

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.671	N1	C6	C4	111.734
N1	C6	H11	110.157	N1	C6	H13	107.043
N1	C7	C5	111.734	N1	C7	H10	110.157
N1	C7	H12	107.043	O2	N1	C6	108.260
O2	N1	C7	108.260	C4	C6	H11	110.430
C4	C6	H13	110.529	C5	C7	H10	110.430
C5	C7	H12	110.529	C6	N1	C7	112.423
C6	C4	H8	110.634	C6	C4	H14	110.271
C6	C4	H16	110.755	C7	C5	H9	110.634
C7	C5	H15	110.271	C7	C5	H17	110.755
H8	C4	H14	107.934	H8	C4	H16	108.563
H9	C5	H15	107.934	H9	C5	H17	108.563
H10	C7	H12	106.776	H11	C6	H13	106.776
H14	C4	H16	108.603	H15	C5	H17	108.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.102
2	O	-0.467
3	H	0.363
4	C	-0.628
5	C	-0.628
6	C	-0.335
7	C	-0.335
8	H	0.233
9	H	0.233
10	H	0.172
11	H	0.172
12	H	0.222
13	H	0.222
14	H	0.227
15	H	0.227
16	H	0.212
17	H	0.212

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

	x	y	z	Total
	0.277	2.311	0.000	2.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.894	0.629	0.000
y	0.629	-41.732	0.000
z	0.000	0.000	-38.054

Traceless
	x	y	z
x	2.999	0.629	0.000
y	0.629	-4.259	0.000
z	0.000	0.000	1.259

Polar
3z²-r²	2.519
x²-y²	4.839
xy	0.629
xz	0.000
yz	0.000

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

	x	y	z
x	8.382	-0.063	0.000
y	-0.063	8.175	0.000
z	0.000	0.000	10.161

<r²> (average value of r²) Å²

<r²>	208.901
(<r²>)^1/2	14.453

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)