CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-288.962560
Energy at 298.15K	-288.975972
Nuclear repulsion energy	263.060339

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3340	9.57
2	A	3151	3026	43.00
3	A	3131	3007	41.47
4	A	3084	2962	40.60
5	A	3064	2942	3.38
6	A	2911	2795	155.43
7	A	1544	1483	8.03
8	A	1521	1460	1.06
9	A	1515	1455	16.95
10	A	1458	1400	24.30
11	A	1441	1383	27.38
12	A	1418	1361	0.11
13	A	1325	1272	3.16
14	A	1199	1151	0.18
15	A	1177	1130	12.81
16	A	1079	1036	2.47
17	A	957	919	13.47
18	A	838	804	2.08
19	A	777	746	19.42
20	A	465	446	4.17
21	A	426	409	0.07
22	A	212	203	2.35
23	A	211	202	0.13
24	A	109	105	0.39
25	A	3150	3025	0.18
26	A	3131	3007	14.31
27	A	3072	2950	0.12
28	A	3063	2941	45.44
29	A	2897	2782	6.79
30	A	1541	1480	0.30
31	A	1515	1455	1.32
32	A	1508	1448	2.57
33	A	1434	1377	19.91
34	A	1398	1343	36.98
35	A	1317	1265	1.79
36	A	1214	1166	0.78
37	A	1106	1062	1.22
38	A	1086	1043	25.02
39	A	958	920	0.05
40	A	816	784	0.01
41	A	555	533	34.31
42	A	439	422	83.54
43	A	347	333	4.32
44	A	246	236	0.00
45	A	138	133	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33710.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 32371.9 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 B3LYP/6-31G*

A	B	C
0.25539	0.06687	0.05866

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.226	0.000
O2	-1.350	-0.245	0.000
H3	-1.295	-1.228	0.000
C4	0.027	0.348	2.476
C5	0.027	0.348	-2.476
C6	0.655	-0.246	1.219
C7	0.655	-0.246	-1.219
H8	-1.028	0.070	2.548
H9	-1.028	0.070	-2.548
H10	0.638	-1.356	-1.267
H11	0.638	-1.356	1.267
H12	1.709	0.050	-1.146
H13	1.709	0.050	1.146
H14	0.089	1.441	2.451
H15	0.089	1.441	-2.451
H16	0.546	-0.013	3.370
H17	0.546	-0.013	-3.370

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4298	1.9478	2.4787	2.4787	1.4628	1.4628	2.7519	2.7519	2.1255	2.1255	2.0651	2.0651	2.7369	2.7369	3.4222	3.4222
O2	1.4298		0.9852	2.8940	2.8940	2.3471	2.3471	2.5875	2.5875	2.6065	2.6065	3.2798	3.2798	3.3046	3.3046	3.8737	3.8737
H3	1.9478	0.9852		3.2189	3.2189	2.5013	2.5013	2.8723	2.8723	2.3152	2.3152	3.4603	3.4603	3.8793	3.8793	4.0279	4.0279
C4	2.4787	2.8940	3.2189		4.9510	1.5253	3.7948	1.0930	5.1405	4.1578	2.1767	4.0045	2.1641	1.0946	5.0468	1.0956	5.8795
C5	2.4787	2.8940	3.2189	4.9510		3.7948	1.5253	5.1405	1.0930	2.1767	4.1578	2.1641	4.0045	5.0468	1.0946	5.8795	1.0956
C6	1.4628	2.3471	2.5013	1.5253	3.7948		2.4387	2.1677	4.1384	2.7231	1.1110	2.6066	1.0967	2.1643	4.0791	2.1658	4.5963
C7	1.4628	2.3471	2.5013	3.7948	1.5253	2.4387		4.1384	2.1677	1.1110	2.7231	1.0967	2.6066	4.0791	2.1643	4.5963	2.1658
H8	2.7519	2.5875	2.8723	1.0930	5.1405	2.1677	4.1384		5.0960	4.4007	2.5396	4.5976	3.0745	1.7708	5.3027	1.7778	6.1242
H9	2.7519	2.5875	2.8723	5.1405	1.0930	4.1384	2.1677	5.0960		2.5396	4.4007	3.0745	4.5976	5.3027	1.7708	6.1242	1.7778
H10	2.1255	2.6065	2.3152	4.1578	2.1767	2.7231	1.1110	4.4007	2.5396		2.5346	1.7719	2.9919	4.6851	3.0862	4.8285	2.4964
H11	2.1255	2.6065	2.3152	2.1767	4.1578	1.1110	2.7231	2.5396	4.4007	2.5346		2.9919	1.7719	3.0862	4.6851	2.4964	4.8285
H12	2.0651	3.2798	3.4603	4.0045	2.1641	2.6066	1.0967	4.5976	3.0745	1.7719	2.9919		2.2930	4.1830	2.5013	4.6638	2.5095
H13	2.0651	3.2798	3.4603	2.1641	4.0045	1.0967	2.6066	3.0745	4.5976	2.9919	1.7719	2.2930		2.5013	4.1830	2.5095	4.6638
H14	2.7369	3.3046	3.8793	1.0946	5.0468	2.1643	4.0791	1.7708	5.3027	4.6851	3.0862	4.1830	2.5013		4.9024	1.7796	6.0172
H15	2.7369	3.3046	3.8793	5.0468	1.0946	4.0791	2.1643	5.3027	1.7708	3.0862	4.6851	2.5013	4.1830	4.9024		6.0172	1.7796
H16	3.4222	3.8737	4.0279	1.0956	5.8795	2.1658	4.5963	1.7778	6.1242	4.8285	2.4964	4.6638	2.5095	1.7796	6.0172		6.7395
H17	3.4222	3.8737	4.0279	5.8795	1.0956	4.5963	2.1658	6.1242	1.7778	2.4964	4.8285	2.5095	4.6638	6.0172	1.7796	6.7395

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.048	N1	C6	C4	112.077
N1	C6	H11	110.597	N1	C6	H13	106.705
N1	C7	C5	112.077	N1	C7	H10	110.597
N1	C7	H12	106.705	O2	N1	C6	108.458
O2	N1	C7	108.458	C4	C6	H11	110.322
C4	C6	H13	110.180	C5	C7	H10	110.322
C5	C7	H12	110.180	C6	N1	C7	112.930
C6	C4	H8	110.682	C6	C4	H14	110.312
C6	C4	H16	110.372	C7	C5	H9	110.682
C7	C5	H15	110.312	C7	C5	H17	110.372
H8	C4	H14	108.087	H8	C4	H16	108.642
H9	C5	H15	108.087	H9	C5	H17	108.642
H10	C7	H12	106.763	H11	C6	H13	106.763
H14	C4	H16	108.679	H15	C5	H17	108.679

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	N	-0.157	-0.251	-0.201
2	O	-0.510	-0.414	-0.424
3	H	0.364	0.357	0.362
4	C	-0.438	-0.106	-0.159
5	C	-0.438	-0.106	-0.159
6	C	-0.113	0.126	0.077
7	C	-0.113	0.126	0.077
8	H	0.165	0.046	0.063
9	H	0.165	0.046	0.063
10	H	0.099	-0.013	0.001
11	H	0.099	-0.013	0.001
12	H	0.143	0.037	0.053
13	H	0.143	0.037	0.053
14	H	0.158	0.042	0.057
15	H	0.158	0.042	0.057
16	H	0.138	0.021	0.040
17	H	0.138	0.021	0.040

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

	x	y	z	Total
	1.482	-1.723	0.000	2.273
CHELPG	1.455	-1.746	0.000	2.273
AIM
ESP	1.453	-1.737	0.000	2.265

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.784	2.129	0.000
y	2.129	-37.905	0.000
z	0.000	0.000	-37.518

Traceless
	x	y	z
x	-2.072	2.129	0.000
y	2.129	0.746	0.000
z	0.000	0.000	1.327

Polar
3z²-r²	2.654
x²-y²	-1.879
xy	2.129
xz	0.000
yz	0.000

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

	x	y	z
x	7.896	0.218	0.000
y	0.218	7.536	0.000
z	0.000	0.000	9.517

<r²> (average value of r²) Å²

<r²>	212.092
(<r²>)^1/2	14.563

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)