CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/cc-pVTZ

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-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-208.968928
Energy at 298.15K
HF Energy	-208.968928
Nuclear repulsion energy	119.169582

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3688	76.48
2	A'	3093	3072	7.35
3	A'	3070	3049	5.52
4	A'	2968	2948	11.83
5	A'	1666	1655	6.63
6	A'	1427	1417	18.14
7	A'	1348	1338	22.87
8	A'	1330	1321	25.65
9	A'	1290	1281	37.38
10	A'	1108	1100	9.27
11	A'	900	893	62.09
12	A'	883	877	87.70
13	A'	656	651	12.57
14	A'	300	298	1.27
15	A"	3015	2994	10.25
16	A"	1432	1422	8.81
17	A"	1017	1010	0.38
18	A"	824	819	16.64
19	A"	502	499	38.86
20	A"	386	383	65.65
21	A"	15i	15i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15455.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15349.3 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.59435	0.20847	0.15890

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.499	0.000
C2	0.000	0.864	0.000
N3	1.021	0.086	0.000
O4	0.654	-1.282	0.000
H5	1.526	-1.710	0.000
H6	-1.590	-0.586	0.000
H7	-1.949	0.926	0.883
H8	-1.949	0.926	-0.883
H9	0.280	1.922	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4943	2.5041	2.7561	3.7052	1.0940	1.1008	1.1008	2.2393
C2	1.4943		1.2833	2.2436	2.9919	2.1517	2.1408	2.1408	1.0943
N3	2.5041	1.2833		1.4166	1.8655	2.6958	3.2104	3.2104	1.9794
O4	2.7561	2.2436	1.4166		0.9709	2.3497	3.5261	3.5261	3.2257
H5	3.7052	2.9919	1.8655	0.9709		3.3123	4.4501	4.4501	3.8391
H6	1.0940	2.1517	2.6958	2.3497	3.3123		1.7872	1.7872	3.1282
H7	1.1008	2.1408	3.2104	3.5261	4.4501	1.7872		1.7652	2.5965
H8	1.1008	2.1408	3.2104	3.5261	4.4501	1.7872	1.7652		2.5965
H9	2.2393	1.0943	1.9794	3.2257	3.8391	3.1282	2.5965	2.5965

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.559	C1	C2	H9	118.971
C2	C1	H6	111.538	C2	C1	H7	110.248
C2	C1	H8	110.248	C2	N3	O4	112.306
N3	C2	H9	112.470	N3	O4	H5	101.122
H6	C1	H7	109.033	H6	C1	H8	109.033
H7	C1	H8	106.604

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.282
2	C	-0.078
3	N	-0.065
4	O	-0.224
5	H	0.209
6	H	0.113
7	H	0.108
8	H	0.108
9	H	0.111

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

	x	y	z	Total
	-0.687	0.109	0.000	0.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.148	-3.810	0.000
y	-3.810	-21.331	0.000
z	0.000	0.000	-25.295

Traceless
	x	y	z
x	0.165	-3.810	0.000
y	-3.810	2.890	0.000
z	0.000	0.000	-3.055

Polar
3z²-r²	-6.110
x²-y²	-1.816
xy	-3.810
xz	0.000
yz	0.000

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

	x	y	z
x	6.592	-1.236	0.000
y	-1.236	6.653	0.000
z	0.000	0.000	3.930

<r²> (average value of r²) Å²

<r²>	79.785
(<r²>)^1/2	8.932

	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-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)