CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-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/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.974082
Energy at 298.15K
HF Energy	-208.974082
Nuclear repulsion energy	119.075444

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3665	80.21
2	A'	3091	3056	6.31
3	A'	3070	3036	3.76
4	A'	2967	2934	11.73
5	A'	1664	1645	7.99
6	A'	1424	1408	16.68
7	A'	1345	1330	19.19
8	A'	1326	1311	25.31
9	A'	1287	1273	39.25
10	A'	1106	1093	8.64
11	A'	898	888	44.16
12	A'	872	862	110.16
13	A'	654	647	12.16
14	A'	297	294	1.44
15	A"	3014	2981	8.36
16	A"	1429	1413	9.15
17	A"	1016	1004	0.38
18	A"	826	817	16.87
19	A"	498	493	40.48
20	A"	390	385	63.87
21	A"	38i	38i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15420.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15247.3 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/aug-cc-pVTZ

A	B	C
0.59458	0.20779	0.15852

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.503	0.000
C2	0.000	0.863	0.000
N3	1.021	0.086	0.000
O4	0.655	-1.286	0.000
H5	1.526	-1.715	0.000
H6	-1.600	-0.581	0.000
H7	-1.947	0.934	0.883
H8	-1.947	0.934	-0.883
H9	0.283	1.920	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4938	2.5053	2.7620	3.7116	1.0940	1.1007	1.1007	2.2386
C2	1.4938		1.2829	2.2463	2.9960	2.1548	2.1386	2.1386	1.0943
N3	2.5053	1.2829		1.4194	1.8705	2.7036	3.2099	3.2099	1.9769
O4	2.7620	2.2463	1.4194		0.9714	2.3620	3.5318	3.5318	3.2272
H5	3.7116	2.9960	1.8705	0.9714		3.3252	4.4562	4.4562	3.8418
H6	1.0940	2.1548	2.7036	2.3620	3.3252		1.7872	1.7872	3.1303
H7	1.1007	2.1386	3.2099	3.5318	4.4562	1.7872		1.7650	2.5930
H8	1.1007	2.1386	3.2099	3.5318	4.4562	1.7872	1.7650		2.5930
H9	2.2386	1.0943	1.9769	3.2272	3.8418	3.1303	2.5930	2.5930

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.757	C1	C2	H9	118.950
C2	C1	H6	111.818	C2	C1	H7	110.104
C2	C1	H8	110.104	C2	N3	O4	112.360
N3	C2	H9	112.293	N3	O4	H5	101.306
H6	C1	H7	109.035	H6	C1	H8	109.035
H7	C1	H8	106.597

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.463
2	C	-0.225
3	N	-0.266
4	O	-0.252
5	H	0.131
6	H	0.285
7	H	0.181
8	H	0.181
9	H	0.429

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

	x	y	z	Total
	-0.851	0.236	0.000	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.564	-3.824	0.000
y	-3.824	-21.712	0.000
z	0.000	0.000	-25.669

Traceless
	x	y	z
x	0.127	-3.824	0.000
y	-3.824	2.904	0.000
z	0.000	0.000	-3.031

Polar
3z²-r²	-6.062
x²-y²	-1.852
xy	-3.824
xz	0.000
yz	0.000

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

	x	y	z
x	7.316	-1.165	0.000
y	-1.165	7.283	0.000
z	0.000	0.000	4.735

<r²> (average value of r²) Å²

<r²>	80.180
(<r²>)^1/2	8.954

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)