CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-287.142371
Energy at 298.15K	-287.156224
Nuclear repulsion energy	265.272285

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3982	3616	7.63
2	A	3287	2985	69.98
3	A	3260	2960	57.54
4	A	3241	2943	41.38
5	A	3188	2895	2.73
6	A	3079	2796	172.22
7	A	1617	1469	11.53
8	A	1597	1450	2.76
9	A	1583	1437	12.09
10	A	1560	1417	24.77
11	A	1535	1393	39.16
12	A	1502	1364	0.05
13	A	1420	1290	6.23
14	A	1324	1202	3.12
15	A	1266	1150	13.69
16	A	1174	1066	2.20
17	A	1065	967	18.66
18	A	889	807	2.36
19	A	864	785	17.81
20	A	493	448	4.32
21	A	453	412	0.09
22	A	236	214	0.04
23	A	225	204	2.71
24	A	110	100	0.44
25	A	3286	2983	0.01
26	A	3260	2960	21.34
27	A	3225	2928	0.01
28	A	3187	2894	66.19
29	A	3065	2783	2.99
30	A	1610	1462	0.82
31	A	1589	1442	2.60
32	A	1582	1436	0.21
33	A	1534	1393	44.49
34	A	1499	1361	14.92
35	A	1402	1273	2.26
36	A	1314	1193	2.83
37	A	1189	1080	14.27
38	A	1167	1059	9.50
39	A	1017	924	0.02
40	A	866	786	0.32
41	A	591	536	29.51
42	A	459	417	113.73
43	A	372	338	5.18
44	A	273	248	0.04
45	A	135	123	0.24

Unscaled Zero Point Vibrational Energy (zpe) 35785.9 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 32493.6 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/cc-pVDZ

A	B	C
0.25945	0.06760	0.05959

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.192	0.000
O2	-1.340	-0.177	0.000
H3	-1.381	-1.130	0.000
C4	0.052	0.366	2.457
C5	0.052	0.366	-2.457
C6	0.629	-0.291	1.214
C7	0.629	-0.291	-1.214
H8	-1.009	0.143	2.562
H9	-1.009	0.143	-2.562
H10	0.542	-1.389	-1.288
H11	0.542	-1.389	1.288
H12	1.693	-0.062	-1.135
H13	1.693	-0.062	1.135
H14	0.167	1.450	2.398
H15	0.167	1.450	-2.398
H16	0.571	0.008	3.349
H17	0.571	0.008	-3.349

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3895	1.9120	2.4638	2.4638	1.4501	1.4501	2.7543	2.7543	2.1103	2.1103	2.0542	2.0542	2.7131	2.7131	3.4021	3.4021
O2	1.3895		0.9541	2.8755	2.8755	2.3158	2.3158	2.6033	2.6033	2.5827	2.5827	3.2402	3.2402	3.2659	3.2659	3.8600	3.8600
H3	1.9120	0.9541		3.2140	3.2140	2.4939	2.4939	2.8854	2.8854	2.3295	2.3295	3.4468	3.4468	3.8474	3.8474	4.0399	4.0399
C4	2.4638	2.8755	3.2140		4.9142	1.5199	3.7739	1.0893	5.1352	4.1653	2.1648	3.9728	2.1502	1.0912	4.9761	1.0924	5.8401
C5	2.4638	2.8755	3.2140	4.9142		3.7739	1.5199	5.1352	1.0893	2.1648	4.1653	2.1502	3.9728	4.9761	1.0912	5.8401	1.0924
C6	1.4501	2.3158	2.4939	1.5199	3.7739		2.4280	2.1658	4.1392	2.7342	1.1040	2.5892	1.0910	2.1554	4.0363	2.1563	4.5729
C7	1.4501	2.3158	2.4939	3.7739	1.5199	2.4280		4.1392	2.1658	1.1040	2.7342	1.0910	2.5892	4.0363	2.1554	4.5729	2.1563
H8	2.7543	2.6033	2.8854	1.0893	5.1352	2.1658	4.1392		5.1246	4.4253	2.5253	4.5844	3.0627	1.7652	5.2627	1.7705	6.1202
H9	2.7543	2.6033	2.8854	5.1352	1.0893	4.1392	2.1658	5.1246		2.5253	4.4253	3.0627	4.5844	5.2627	1.7652	6.1202	1.7705
H10	2.1103	2.5827	2.3295	4.1653	2.1648	2.7342	1.1040	4.4253	2.5253		2.5769	1.7630	2.9933	4.6680	3.0709	4.8430	2.4891
H11	2.1103	2.5827	2.3295	2.1648	4.1653	1.1040	2.7342	2.5253	4.4253	2.5769		2.9933	1.7630	3.0709	4.6680	2.4891	4.8430
H12	2.0542	3.2402	3.4468	3.9728	2.1502	2.5892	1.0910	4.5844	3.0627	1.7630	2.9933		2.2708	4.1354	2.4920	4.6228	2.4823
H13	2.0542	3.2402	3.4468	2.1502	3.9728	1.0910	2.5892	3.0627	4.5844	2.9933	1.7630	2.2708		2.4920	4.1354	2.4823	4.6228
H14	2.7131	3.2659	3.8474	1.0912	4.9761	2.1554	4.0363	1.7652	5.2627	4.6680	3.0709	4.1354	2.4920		4.7965	1.7739	5.9390
H15	2.7131	3.2659	3.8474	4.9761	1.0912	4.0363	2.1554	5.2627	1.7652	3.0709	4.6680	2.4920	4.1354	4.7965		5.9390	1.7739
H16	3.4021	3.8600	4.0399	1.0924	5.8401	2.1563	4.5729	1.7705	6.1202	4.8430	2.4891	4.6228	2.4823	1.7739	5.9390		6.6975
H17	3.4021	3.8600	4.0399	5.8401	1.0924	4.5729	2.1563	6.1202	1.7705	2.4891	4.8430	2.4823	4.6228	5.9390	1.7739	6.6975

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.890	N1	C6	C4	112.086
N1	C6	H11	110.699	N1	C6	H13	107.030
N1	C7	C5	112.086	N1	C7	H10	110.699
N1	C7	H12	107.030	O2	N1	C6	109.262
O2	N1	C7	109.262	C4	C6	H11	110.174
C4	C6	H13	109.792	C5	C7	H10	110.174
C5	C7	H12	109.792	C6	N1	C7	113.692
C6	C4	H8	111.132	C6	C4	H14	110.193
C6	C4	H16	110.186	C7	C5	H9	111.132
C7	C5	H15	110.193	C7	C5	H17	110.186
H8	C4	H14	108.101	H8	C4	H16	108.495
H9	C5	H15	108.101	H9	C5	H17	108.495
H10	C7	H12	106.875	H11	C6	H13	106.875
H14	C4	H16	108.662	H15	C5	H17	108.662

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG
1	N	-0.268	-0.213
2	O	-0.269	-0.474
3	H	0.153	0.394
4	C	-0.010	-0.025
5	C	-0.010	-0.025
6	C	0.075	0.098
7	C	0.075	0.098
8	H	0.043	0.026
9	H	0.043	0.026
10	H	-0.009	-0.008
11	H	-0.009	-0.008
12	H	0.030	0.038
13	H	0.030	0.038
14	H	0.040	0.018
15	H	0.040	0.018
16	H	0.024	-0.001
17	H	0.024	-0.001

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

	x	y	z	Total
	1.400	-1.897	0.000	2.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.866	2.425	0.000
y	2.425	-38.300	0.000
z	0.000	0.000	-38.169

Traceless
	x	y	z
x	-1.631	2.425	0.000
y	2.425	0.718	0.000
z	0.000	0.000	0.914

Polar
3z²-r²	1.827
x²-y²	-1.566
xy	2.425
xz	0.000
yz	0.000

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

	x	y	z
x	7.777	0.104	0.000
y	0.104	7.447	0.000
z	0.000	0.000	9.181

<r²> (average value of r²) Å²

<r²>	209.948
(<r²>)^1/2	14.490

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)