CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.923766
Energy at 298.15K
HF Energy	-208.923766
Nuclear repulsion energy	118.729919

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3679	77.62
2	A'	3106	3087	6.95
3	A'	3086	3067	3.80
4	A'	2972	2954	12.80
5	A'	1669	1658	8.22
6	A'	1400	1392	19.67
7	A'	1331	1323	31.52
8	A'	1317	1309	21.80
9	A'	1282	1274	28.97
10	A'	1102	1095	7.26
11	A'	899	894	49.59
12	A'	881	876	105.15
13	A'	654	650	11.97
14	A'	296	294	1.43
15	A"	3030	3012	9.19
16	A"	1402	1393	9.13
17	A"	999	993	0.52
18	A"	816	811	18.13
19	A"	504	501	50.36
20	A"	398	395	54.67
21	A"	48i	48i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15397.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15303.7 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-pVDZ

A	B	C
0.59047	0.20705	0.15787

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.503	0.000
C2	0.000	0.866	0.000
N3	1.027	0.083	0.000
O4	0.653	-1.286	0.000
H5	1.524	-1.723	0.000
H6	-1.600	-0.588	0.000
H7	-1.953	0.936	0.889
H8	-1.953	0.936	-0.889
H9	0.288	1.929	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4979	2.5154	2.7635	3.7174	1.1011	1.1078	1.1078	2.2504
C2	1.4979		1.2910	2.2483	3.0042	2.1622	2.1468	2.1468	1.1016
N3	2.5154	1.2910		1.4188	1.8738	2.7115	3.2244	3.2244	1.9884
O4	2.7635	2.2483	1.4188		0.9743	2.3590	3.5383	3.5383	3.2354
H5	3.7174	3.0042	1.8738	0.9743		3.3237	4.4667	4.4667	3.8561
H6	1.1011	2.1622	2.7115	2.3590	3.3237		1.7997	1.7997	3.1466
H7	1.1078	2.1468	3.2244	3.5383	4.4667	1.7997		1.7772	2.6068
H8	1.1078	2.1468	3.2244	3.5383	4.4667	1.7997	1.7772		2.6068
H9	2.2504	1.1016	1.9884	3.2354	3.8561	3.1466	2.6068	2.6068

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.677	C1	C2	H9	119.145
C2	C1	H6	111.684	C2	C1	H7	110.056
C2	C1	H8	110.056	C2	N3	O4	112.047
N3	C2	H9	112.178	N3	O4	H5	101.450
H6	C1	H7	109.119	H6	C1	H8	109.119
H7	C1	H8	106.670

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.506
2	C	0.693
3	N	-0.153
4	O	-0.388
5	H	0.128
6	H	-0.172
7	H	-0.119
8	H	-0.119
9	H	-0.377

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

	x	y	z	Total
	-0.854	0.216	0.000	0.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.699	-3.812	0.000
y	-3.812	-21.698	0.000
z	0.000	0.000	-25.772

Traceless
	x	y	z
x	0.036	-3.812	0.000
y	-3.812	3.038	0.000
z	0.000	0.000	-3.074

Polar
3z²-r²	-6.148
x²-y²	-2.001
xy	-3.812
xz	0.000
yz	0.000

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

	x	y	z
x	7.346	-1.192	0.000
y	-1.192	7.292	0.000
z	0.000	0.000	4.717

<r²> (average value of r²) Å²

<r²>	80.533
(<r²>)^1/2	8.974

	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-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)