CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-208.928104
Energy at 298.15K	-208.934089
HF Energy	-208.928104
Nuclear repulsion energy	120.433312

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3719	89.18
2	A'	3198	3063	6.13
3	A'	3175	3041	6.63
4	A'	3060	2930	11.00
5	A'	1774	1699	6.64
6	A'	1477	1414	19.17
7	A'	1406	1346	39.32
8	A'	1389	1330	24.26
9	A'	1348	1291	28.27
10	A'	1150	1101	9.92
11	A'	991	949	138.51
12	A'	929	890	5.56
13	A'	684	655	12.93
14	A'	312	299	1.23
15	A"	3121	2989	9.46
16	A"	1480	1418	8.32
17	A"	1060	1015	0.19
18	A"	870	833	11.97
19	A"	515	493	33.40
20	A"	393	377	79.25
21	A"	39	38	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16126.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15444.6 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/6-31G(2df,p)

A	B	C
0.60898	0.21229	0.16214

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.484	0.000
C2	0.000	0.857	0.000
N3	1.009	0.082	0.000
O4	0.659	-1.257	0.000
H5	1.515	-1.690	0.000
H6	-1.572	-0.597	0.000
H7	-1.943	0.905	0.880
H8	-1.943	0.905	-0.880
H9	0.269	1.911	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4907	2.4854	2.7294	3.6713	1.0892	1.0956	1.0956	2.2294
C2	1.4907		1.2721	2.2134	2.9631	2.1413	2.1337	2.1337	1.0885
N3	2.4854	1.2721		1.3838	1.8430	2.6692	3.1887	3.1887	1.9730
O4	2.7294	2.2134	1.3838		0.9595	2.3262	3.4950	3.4950	3.1915
H5	3.6713	2.9631	1.8430	0.9595		3.2745	4.4119	4.4119	3.8105
H6	1.0892	2.1413	2.6692	2.3262	3.2745		1.7797	1.7797	3.1119
H7	1.0956	2.1337	3.1887	3.4950	4.4119	1.7797		1.7591	2.5851
H8	1.0956	2.1337	3.1887	3.4950	4.4119	1.7797	1.7591		2.5851
H9	2.2294	1.0885	1.9730	3.1915	3.8105	3.1119	2.5851	2.5851

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.034	C1	C2	H9	118.795
C2	C1	H6	111.245	C2	C1	H7	110.240
C2	C1	H8	110.240	C2	N3	O4	112.831
N3	C2	H9	113.171	N3	O4	H5	102.193
H6	C1	H7	109.100	H6	C1	H8	109.100
H7	C1	H8	106.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.511
2	C	0.045
3	N	-0.077
4	O	-0.421
5	H	0.324
6	H	0.180
7	H	0.160
8	H	0.160
9	H	0.140

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

	x	y	z	Total
	-0.617	0.065	0.000	0.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.470	-3.777	0.000
y	-3.777	-20.677	0.000
z	0.000	0.000	-24.618

Traceless
	x	y	z
x	0.178	-3.777	0.000
y	-3.777	2.867	0.000
z	0.000	0.000	-3.045

Polar
3z²-r²	-6.090
x²-y²	-1.793
xy	-3.777
xz	0.000
yz	0.000

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

	x	y	z
x	5.786	-1.191	0.000
y	-1.191	5.913	0.000
z	0.000	0.000	3.360

<r²> (average value of r²) Å²

<r²>	78.139
(<r²>)^1/2	8.840

	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 CH3CHNOH (Acetaldoxime)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)