CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-208.899707
Energy at 298.15K	-208.905618
HF Energy	-208.899707
Nuclear repulsion energy	118.912455

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3643	78.91
2	A'	3107	3089	5.17
3	A'	3083	3065	7.38
4	A'	2971	2954	13.62
5	A'	1672	1662	7.32
6	A'	1401	1393	20.63
7	A'	1335	1327	22.85
8	A'	1317	1309	27.47
9	A'	1279	1272	28.70
10	A'	1106	1099	7.30
11	A'	908	903	151.66
12	A'	901	896	0.21
13	A'	655	651	11.83
14	A'	300	298	1.11
15	A"	3031	3013	9.45
16	A"	1407	1399	8.88
17	A"	1002	996	0.10
18	A"	818	813	15.17
19	A"	507	504	40.60
20	A"	386	384	64.46
21	A"	56	56	0.05

Unscaled Zero Point Vibrational Energy (zpe) 15452.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15362.4 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.59147	0.20823	0.15864

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.497	0.000
C2	0.000	0.867	0.000
N3	1.027	0.081	0.000
O4	0.652	-1.278	0.000
H5	1.529	-1.708	0.000
H6	-1.581	-0.599	0.000
H7	-1.962	0.922	0.890
H8	-1.962	0.922	-0.890
H9	0.285	1.934	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4979	2.5128	2.7519	3.7077	1.1041	1.1107	1.1107	2.2541
C2	1.4979		1.2928	2.2415	2.9949	2.1564	2.1551	2.1551	1.1043
N3	2.5128	1.2928		1.4097	1.8586	2.6951	3.2296	3.2296	1.9953
O4	2.7519	2.2415	1.4097		0.9773	2.3335	3.5303	3.5303	3.2323
H5	3.7077	2.9949	1.8586	0.9773		3.3019	4.4607	4.4607	3.8484
H6	1.1041	2.1564	2.6951	2.3335	3.3019		1.8036	1.8036	3.1466
H7	1.1107	2.1551	3.2296	3.5303	4.4607	1.8036		1.7805	2.6203
H8	1.1107	2.1551	3.2296	3.5303	4.4607	1.8036	1.7805		2.6203
H9	2.2541	1.1043	1.9953	3.2323	3.8484	3.1466	2.6203	2.6203

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.274	C1	C2	H9	119.275
C2	C1	H6	111.037	C2	C1	H7	110.528
C2	C1	H8	110.528	C2	N3	O4	112.005
N3	C2	H9	112.451	N3	O4	H5	100.703
H6	C1	H7	109.042	H6	C1	H8	109.042
H7	C1	H8	106.543

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.051
2	C	-0.023
3	N	-0.112
4	O	-0.165
5	H	0.163
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.023

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

	x	y	z	Total
	-0.500	-0.034	0.000	0.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.656	-3.803	0.000
y	-3.803	-21.037	0.000
z	0.000	0.000	-24.867

Traceless
	x	y	z
x	0.296	-3.803	0.000
y	-3.803	2.725	0.000
z	0.000	0.000	-3.021

Polar
3z²-r²	-6.041
x²-y²	-1.620
xy	-3.803
xz	0.000
yz	0.000

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

	x	y	z
x	6.026	-1.280	0.000
y	-1.280	6.185	0.000
z	0.000	0.000	3.202

<r²> (average value of r²) Å²

<r²>	79.708
(<r²>)^1/2	8.928

	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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)