CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-207.884421
Energy at 298.15K	-207.890604
HF Energy	-207.884421
Nuclear repulsion energy	118.587838

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4131	3712	112.20
2	A'	3324	2987	26.80
3	A'	3307	2971	3.99
4	A'	3207	2882	25.21
5	A'	1964	1765	8.64
6	A'	1629	1464	8.41
7	A'	1599	1436	20.82
8	A'	1553	1395	25.78
9	A'	1433	1288	68.34
10	A'	1256	1128	9.74
11	A'	1153	1036	140.73
12	A'	997	896	3.64
13	A'	612	550	15.04
14	A'	354	318	2.19
15	A"	3258	2928	28.37
16	A"	1623	1459	7.66
17	A"	1208	1086	2.28
18	A"	1013	910	9.29
19	A"	380	341	164.56
20	A"	318	286	8.34
21	A"	207	186	0.21

Unscaled Zero Point Vibrational Energy (zpe) 17262.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 15510.5 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 HF/6-31G*

A	B	C
1.59813	0.14367	0.13508

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.300	1.291	0.000
C2	0.000	0.548	0.000
N3	0.019	-0.702	0.000
O4	1.303	-1.194	0.000
H5	1.192	-2.134	0.000
H6	-2.131	0.599	0.000
H7	-1.372	1.930	0.875
H8	-1.372	1.930	-0.875
H9	0.926	1.105	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4970	2.3902	3.5987	4.2361	1.0819	1.0860	1.0860	2.2335
C2	1.4970		1.2509	2.1758	2.9357	2.1317	2.1348	2.1348	1.0803
N3	2.3902	1.2509		1.3750	1.8514	2.5131	3.1033	3.1033	2.0220
O4	3.5987	2.1758	1.3750		0.9465	3.8740	4.2050	4.2050	2.3294
H5	4.2361	2.9357	1.8514	0.9465		4.3031	4.8848	4.8848	3.2497
H6	1.0819	2.1317	2.5131	3.8740	4.3031		1.7649	1.7649	3.0987
H7	1.0860	2.1348	3.1033	4.2050	4.8848	1.7649		1.7503	2.5938
H8	1.0860	2.1348	3.1033	4.2050	4.8848	1.7649	1.7503		2.5938
H9	2.2335	1.0803	2.0220	2.3294	3.2497	3.0987	2.5938	2.5938

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.617	C1	C2	H9	119.255
C2	C1	H6	110.463	C2	C1	H7	110.466
C2	C1	H8	110.466	C2	N3	O4	111.818
N3	C2	H9	120.128	N3	O4	H5	104.260
H6	C1	H7	108.992	H6	C1	H8	108.992
H7	C1	H8	107.387

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.536
2	C	0.090
3	N	-0.160
4	O	-0.609
5	H	0.461
6	H	0.202
7	H	0.180
8	H	0.180
9	H	0.193

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

	x	y	Total
	-0.454	0.689	0.825
CHELPG	-0.403	0.658	0.772
AIM	0.826	-1.597	1.798
ESP	-0.423	0.657	0.782

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.550	-1.915	0.003
y	-1.915	-18.517	-0.006
z	0.003	-0.006	-25.031

Traceless
	x	y	z
x	-3.776	-1.915	0.003
y	-1.915	6.773	-0.006
z	0.003	-0.006	-2.997

Polar
3z²-r²	-5.994
x²-y²	-7.032
xy	-1.915
xz	0.003
yz	-0.006

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

	x	y	z
x	4.593	-1.178	-0.001
y	-1.178	6.349	-0.003
z	-0.001	-0.003	2.889

<r²> (average value of r²) Å²

<r²>	90.475
(<r²>)^1/2	9.512

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-207.883191
Energy at 298.15K	-207.889311
HF Energy	-207.883191
Nuclear repulsion energy	121.059056

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4134	3714	117.87
2	A'	3359	3018	26.34
3	A'	3345	3005	0.59
4	A'	3211	2885	20.08
5	A'	1974	1773	15.22
6	A'	1625	1460	13.87
7	A'	1564	1405	10.22
8	A'	1533	1378	68.64
9	A'	1491	1340	37.18
10	A'	1251	1124	13.99
11	A'	1083	973	137.03
12	A'	981	881	0.32
13	A'	730	656	15.35
14	A'	338	304	1.57
15	A"	3258	2928	25.46
16	A"	1633	1467	9.56
17	A"	1195	1074	1.08
18	A"	973	874	6.76
19	A"	529	475	18.11
20	A"	384	345	144.63
21	A"	39	35	0.11

Unscaled Zero Point Vibrational Energy (zpe) 17313.8 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 15556.4 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 HF/6-31G*

A	B	C
0.61736	0.21268	0.16290

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.472	0.000
C2	0.000	0.846	0.000
N3	1.000	0.091	0.000
O4	0.677	-1.244	0.000
H5	1.516	-1.681	0.000
H6	-1.593	-0.597	0.000
H7	-1.939	0.894	0.874
H8	-1.939	0.894	-0.874
H9	0.249	1.894	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4998	2.4822	2.7348	3.6673	1.0786	1.0861	1.0861	2.2177
C2	1.4998		1.2532	2.1972	2.9472	2.1499	2.1273	2.1273	1.0771
N3	2.4822	1.2532		1.3741	1.8459	2.6835	3.1698	3.1698	1.9529
O4	2.7348	2.1972	1.3741		0.9463	2.3605	3.4899	3.4899	3.1672
H5	3.6673	2.9472	1.8459	0.9463		3.2929	4.3971	4.3971	3.7929
H6	1.0786	2.1499	2.6835	2.3605	3.2929		1.7634	1.7634	3.0987
H7	1.0861	2.1273	3.1698	3.4899	4.3971	1.7634		1.7489	2.5596
H8	1.0861	2.1273	3.1698	3.4899	4.3971	1.7634	1.7489		2.5596
H9	2.2177	1.0771	1.9529	3.1672	3.7929	3.0987	2.5596	2.5596

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.518	C1	C2	H9	117.832
C2	C1	H6	111.947	C2	C1	H7	109.665
C2	C1	H8	109.665	C2	N3	O4	113.422
N3	C2	H9	113.650	N3	O4	H5	103.882
H6	C1	H7	109.098	H6	C1	H8	109.098
H7	C1	H8	107.251

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.553
2	C	0.071
3	N	-0.153
4	O	-0.615
5	H	0.463
6	H	0.226
7	H	0.182
8	H	0.182
9	H	0.196

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

	x	y	z	Total
	-0.670	0.381	0.000	0.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.796	-3.974	0.000
y	-3.974	-21.177	0.000
z	0.000	0.000	-25.051

Traceless
	x	y	z
x	0.318	-3.974	0.000
y	-3.974	2.746	0.000
z	0.000	0.000	-3.064

Polar
3z²-r²	-6.128
x²-y²	-1.619
xy	-3.974
xz	0.000
yz	0.000

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

	x	y	z
x	5.189	-1.264	0.000
y	-1.264	5.449	0.000
z	0.000	0.000	2.885

<r²> (average value of r²) Å²

<r²>	78.089
(<r²>)^1/2	8.837

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)