CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-208.918588
Energy at 298.15K	-208.924546
HF Energy	-208.918588
Nuclear repulsion energy	120.247593

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3707	81.72
2	A'	3208	3061	6.62
3	A'	3187	3041	8.25
4	A'	3069	2929	11.45
5	A'	1779	1698	7.22
6	A'	1488	1420	16.82
7	A'	1415	1350	24.07
8	A'	1389	1326	37.05
9	A'	1353	1291	41.57
10	A'	1157	1104	9.71
11	A'	986	941	144.99
12	A'	935	893	5.09
13	A'	687	655	12.38
14	A'	315	300	1.43
15	A"	3132	2989	11.20
16	A"	1495	1427	10.95
17	A"	1065	1016	0.16
18	A"	869	829	13.52
19	A"	511	487	36.68
20	A"	391	373	94.48
21	A"	28	27	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16172.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15433.0 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/6-31G**

A	B	C
0.60398	0.21257	0.16195

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.483	0.000
C2	0.000	0.859	0.000
N3	1.014	0.085	0.000
O4	0.655	-1.258	0.000
H5	1.512	-1.696	0.000
H6	-1.568	-0.600	0.000
H7	-1.944	0.901	0.880
H8	-1.944	0.901	-0.880
H9	0.269	1.914	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4912	2.4883	2.7256	3.6708	1.0894	1.0956	1.0956	2.2318
C2	1.4912		1.2755	2.2163	2.9688	2.1413	2.1340	2.1340	1.0890
N3	2.4883	1.2755		1.3902	1.8490	2.6702	3.1914	3.1914	1.9751
O4	2.7256	2.2163	1.3902		0.9625	2.3176	3.4909	3.4909	3.1959
H5	3.6708	2.9688	1.8490	0.9625		3.2686	4.4110	4.4110	3.8180
H6	1.0894	2.1413	2.6702	2.3176	3.2686		1.7797	1.7797	3.1135
H7	1.0956	2.1340	3.1914	3.4909	4.4110	1.7797		1.7602	2.5882
H8	1.0956	2.1340	3.1914	3.4909	4.4110	1.7797	1.7602		2.5882
H9	2.2318	1.0890	1.9751	3.1959	3.8180	3.1135	2.5882	2.5882

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.988	C1	C2	H9	118.944
C2	C1	H6	111.204	C2	C1	H7	110.237
C2	C1	H8	110.237	C2	N3	O4	112.416
N3	C2	H9	113.068	N3	O4	H5	102.076
H6	C1	H7	109.080	H6	C1	H8	109.080
H7	C1	H8	106.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.448
2	C	0.082
3	N	-0.164
4	O	-0.439
5	H	0.347
6	H	0.177
7	H	0.153
8	H	0.153
9	H	0.140

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

	x	y	z	Total
	-0.591	0.092	0.000	0.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.435	-3.898	0.000
y	-3.898	-20.699	0.000
z	0.000	0.000	-24.768

Traceless
	x	y	z
x	0.298	-3.898	0.000
y	-3.898	2.902	0.000
z	0.000	0.000	-3.201

Polar
3z²-r²	-6.402
x²-y²	-1.736
xy	-3.898
xz	0.000
yz	0.000

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

	x	y	z
x	5.576	-1.254	0.000
y	-1.254	5.774	0.000
z	0.000	0.000	3.013

<r²> (average value of r²) Å²

<r²>	78.229
(<r²>)^1/2	8.845

	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/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)