CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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 HSEh1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.945887
Energy at 298.15K
HF Energy	-208.945887
Nuclear repulsion energy	120.087387

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3726	97.81
2	A'	3196	3076	6.97
3	A'	3177	3057	3.91
4	A'	3057	2941	12.23
5	A'	1768	1701	9.36
6	A'	1450	1395	23.64
7	A'	1389	1337	38.68
8	A'	1373	1321	24.25
9	A'	1335	1284	25.10
10	A'	1144	1101	7.99
11	A'	967	931	149.52
12	A'	929	894	4.25
13	A'	681	655	12.07
14	A'	311	299	1.48
15	A"	3121	3003	9.63
16	A"	1452	1397	9.64
17	A"	1047	1007	0.78
18	A"	861	828	15.53
19	A"	514	494	44.48
20	A"	410	394	72.00
21	A"	11i	11i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16020.2 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 15414.6 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.60451	0.21152	0.16142

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.488	0.000
C2	0.000	0.858	0.000
N3	1.013	0.082	0.000
O4	0.656	-1.262	0.000
H5	1.509	-1.706	0.000
H6	-1.581	-0.597	0.000
H7	-1.940	0.915	0.883
H8	-1.940	0.915	-0.883
H9	0.277	1.916	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4907	2.4906	2.7333	3.6789	1.0933	1.0998	1.0998	2.2363
C2	1.4907		1.2761	2.2190	2.9752	2.1488	2.1327	2.1327	1.0933
N3	2.4906	1.2761		1.3910	1.8559	2.6822	3.1934	3.1934	1.9755
O4	2.7333	2.2190	1.3910		0.9620	2.3341	3.5015	3.5015	3.2000
H5	3.6789	2.9752	1.8559	0.9620		3.2837	4.4217	4.4217	3.8255
H6	1.0933	2.1488	2.6822	2.3341	3.2837		1.7877	1.7877	3.1252
H7	1.0998	2.1327	3.1934	3.5015	4.4217	1.7877		1.7668	2.5880
H8	1.0998	2.1327	3.1934	3.5015	4.4217	1.7877	1.7668		2.5880
H9	2.2363	1.0933	1.9755	3.2000	3.8255	3.1252	2.5880	2.5880

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.190	C1	C2	H9	119.062
C2	C1	H6	111.600	C2	C1	H7	109.908
C2	C1	H8	109.908	C2	N3	O4	112.540
N3	C2	H9	112.748	N3	O4	H5	102.600
H6	C1	H7	109.208	H6	C1	H8	109.208
H7	C1	H8	106.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.382
2	C	0.616
3	N	-0.138
4	O	-0.437
5	H	0.132
6	H	-0.120
7	H	-0.061
8	H	-0.061
9	H	-0.313

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

	x	y	z	Total
	-0.840	0.215	0.000	0.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.410	-3.875	0.000
y	-3.875	-21.380	0.000
z	0.000	0.000	-25.487

Traceless
	x	y	z
x	0.024	-3.875	0.000
y	-3.875	3.068	0.000
z	0.000	0.000	-3.092

Polar
3z²-r²	-6.184
x²-y²	-2.030
xy	-3.875
xz	0.000
yz	0.000

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

	x	y	z
x	6.882	-1.126	0.000
y	-1.126	6.838	0.000
z	0.000	0.000	4.492

<r²> (average value of r²) Å²

<r²>	78.960
(<r²>)^1/2	8.886

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)