CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-208.956622
Energy at 298.15K	-208.962630
HF Energy	-208.956622
Nuclear repulsion energy	120.429346

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3706	69.76
2	A'	3191	3062	10.04
3	A'	3170	3042	7.59
4	A'	3057	2934	14.65
5	A'	1777	1705	9.17
6	A'	1497	1437	28.72
7	A'	1425	1368	41.37
8	A'	1408	1351	27.88
9	A'	1360	1305	31.12
10	A'	1158	1112	8.71
11	A'	977	937	150.93
12	A'	933	896	3.01
13	A'	687	660	12.82
14	A'	314	301	1.58
15	A"	3111	2985	15.98
16	A"	1502	1441	13.36
17	A"	1071	1027	0.33
18	A"	869	834	16.03
19	A"	521	500	53.42
20	A"	408	391	99.57
21	A"	39	37	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16167.5 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15514.4 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 HSEh1PBE/6-311G*

A	B	C
0.60663	0.21283	0.16228

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.441	0.482	0.000
C2	0.000	0.858	0.000
N3	1.009	0.086	0.000
O4	0.657	-1.256	0.000
H5	1.507	-1.702	0.000
H6	-1.570	-0.598	0.000
H7	-1.943	0.900	0.879
H8	-1.943	0.900	-0.879
H9	0.273	1.911	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4895	2.4829	2.7256	3.6695	1.0879	1.0947	1.0947	2.2316
C2	1.4895		1.2708	2.2139	2.9705	2.1409	2.1331	2.1331	1.0883
N3	2.4829	1.2708		1.3875	1.8558	2.6685	3.1865	3.1865	1.9687
O4	2.7256	2.2139	1.3875		0.9593	2.3227	3.4907	3.4907	3.1909
H5	3.6695	2.9705	1.8558	0.9593		3.2690	4.4097	4.4097	3.8185
H6	1.0879	2.1409	2.6685	2.3227	3.2690		1.7761	1.7761	3.1131
H7	1.0947	2.1331	3.1865	3.4907	4.4097	1.7761		1.7577	2.5895
H8	1.0947	2.1331	3.1865	3.4907	4.4097	1.7761	1.7577		2.5895
H9	2.2316	1.0883	1.9687	3.1909	3.8185	3.1131	2.5895	2.5895

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.004	C1	C2	H9	119.099
C2	C1	H6	111.375	C2	C1	H7	110.336
C2	C1	H8	110.336	C2	N3	O4	112.706
N3	C2	H9	112.896	N3	O4	H5	103.001
H6	C1	H7	108.932	H6	C1	H8	108.932
H7	C1	H8	106.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.732
2	C	-0.043
3	N	-0.110
4	O	-0.504
5	H	0.419
6	H	0.270
7	H	0.240
8	H	0.240
9	H	0.221

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

	x	y	z	Total
	-0.513	0.111	0.000	0.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.789	-4.123	0.000
y	-4.123	-20.947	0.000
z	0.000	0.000	-25.164

Traceless
	x	y	z
x	0.267	-4.123	0.000
y	-4.123	3.029	0.000
z	0.000	0.000	-3.296

Polar
3z²-r²	-6.593
x²-y²	-1.841
xy	-4.123
xz	0.000
yz	0.000

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

	x	y	z
x	5.780	-1.258	0.000
y	-1.258	5.888	0.000
z	0.000	0.000	3.260

<r²> (average value of r²) Å²

<r²>	78.326
(<r²>)^1/2	8.850

	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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)