CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-209.155202
Energy at 298.15K
HF Energy	-209.155202
Nuclear repulsion energy	119.343639

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3687	96.40
2	A'	3175	3057	9.42
3	A'	3160	3042	3.51
4	A'	3041	2927	13.95
5	A'	1739	1674	11.47
6	A'	1482	1427	15.97
7	A'	1409	1356	13.84
8	A'	1369	1318	20.33
9	A'	1339	1289	61.59
10	A'	1143	1101	10.31
11	A'	928	893	110.76
12	A'	907	873	42.66
13	A'	676	650	12.61
14	A'	310	298	1.60
15	A"	3091	2975	12.15
16	A"	1491	1435	11.66
17	A"	1064	1024	0.68
18	A"	865	832	14.80
19	A"	497	479	38.56
20	A"	387	372	103.82
21	A"	43i	41i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15928.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15334.3 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 B3LYPultrafine/6-31+G**

A	B	C
0.59493	0.20895	0.15921

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.492	0.000
C2	0.000	0.863	0.000
N3	1.019	0.090	0.000
O4	0.659	-1.276	0.000
H5	1.519	-1.717	0.000
H6	-1.593	-0.589	0.000
H7	-1.947	0.918	0.881
H8	-1.947	0.918	-0.881
H9	0.272	1.918	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4990	2.5043	2.7541	3.7028	1.0897	1.0966	1.0966	2.2377
C2	1.4990		1.2793	2.2384	2.9943	2.1551	2.1375	2.1375	1.0895
N3	2.5043	1.2793		1.4130	1.8753	2.6991	3.2031	3.2031	1.9746
O4	2.7541	2.2384	1.4130		0.9665	2.3547	3.5189	3.5189	3.2174
H5	3.7028	2.9943	1.8753	0.9665		3.3104	4.4423	4.4423	3.8431
H6	1.0897	2.1551	2.6991	2.3547	3.3104		1.7811	1.7811	3.1242
H7	1.0966	2.1375	3.2031	3.5189	4.4423	1.7811		1.7626	2.5882
H8	1.0966	2.1375	3.2031	3.5189	4.4423	1.7811	1.7626		2.5882
H9	2.2377	1.0895	1.9746	3.2174	3.8431	3.1242	2.5882	2.5882

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.508	C1	C2	H9	118.794
C2	C1	H6	111.737	C2	C1	H7	109.905
C2	C1	H8	109.905	C2	N3	O4	112.394
N3	C2	H9	112.699	N3	O4	H5	102.389
H6	C1	H7	109.107	H6	C1	H8	109.107
H7	C1	H8	106.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	0.037
3	N	-0.235
4	O	-0.311
5	H	0.365
6	H	0.190
7	H	0.165
8	H	0.165
9	H	0.147

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

	x	y	z	Total
	-0.815	0.340	0.000	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.427	-4.096	0.000
y	-4.096	-21.601	0.000
z	0.000	0.000	-25.728

Traceless
	x	y	z
x	0.238	-4.096	0.000
y	-4.096	2.977	0.000
z	0.000	0.000	-3.214

Polar
3z²-r²	-6.428
x²-y²	-1.826
xy	-4.096
xz	0.000
yz	0.000

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

	x	y	z
x	6.448	-1.205	0.000
y	-1.205	6.507	0.000
z	0.000	0.000	4.040

<r²> (average value of r²) Å²

<r²>	79.857
(<r²>)^1/2	8.936

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)