CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-206.417295
Energy at 298.15K	-206.423035
Nuclear repulsion energy	113.787383

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3286	12.47
2	A	3486	3111	0.02
3	A	3375	3012	9.29
4	A	3297	2942	0.67
5	A	1726	1540	3.28
6	A	1658	1480	2.66
7	A	1561	1393	3.43
8	A	1527	1363	14.66
9	A	1326	1183	29.30
10	A	1221	1090	21.92
11	A	1154	1029	45.40
12	A	983	878	0.38
13	A	548	489	4.85
14	A	308	274	2.13
15	A	3443	3073	0.26
16	A	1660	1481	6.19
17	A	1139	1016	0.26
18	A	907	810	16.98
19	A	457	408	71.95
20	A	276	246	0.01
21	A	175	156	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16953.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15129.2 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 B3LYP/STO-3G

A	B	C
1.40825	0.13469	0.12587

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.328	1.339	0.000
C2	0.000	0.582	0.000
N3	-0.015	-0.748	0.000
O4	1.367	-1.226	0.000
H5	1.178	-2.241	0.000
H6	-2.168	0.628	0.000
H7	-1.407	1.985	0.891
H8	-1.407	1.985	-0.891
H9	0.941	1.162	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5287	2.4660	3.7200	4.3693	1.1002	1.1038	1.1038	2.2761
C2	1.5287		1.3302	2.2660	3.0581	2.1685	2.1781	2.1781	1.1060
N3	2.4660	1.3302		1.4616	1.9100	2.5558	3.1947	3.1947	2.1366
O4	3.7200	2.2660	1.4616		1.0324	3.9914	4.3357	4.3357	2.4257
H5	4.3693	3.0581	1.9100	1.0324		4.4072	5.0332	5.0332	3.4112
H6	1.1002	2.1685	2.5558	3.9914	4.4072		1.7930	1.7930	3.1548
H7	1.1038	2.1781	3.1947	4.3357	5.0332	1.7930		1.7822	2.6430
H8	1.1038	2.1781	3.1947	4.3357	5.0332	1.7930	1.7822		2.6430
H9	2.2761	1.1060	2.1366	2.4257	3.4112	3.1548	2.6430	2.6430

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.056	C1	C2	H9	118.639
C2	C1	H6	110.084	C2	C1	H7	110.627
C2	C1	H8	110.627	C2	N3	O4	108.427
N3	C2	H9	122.304	N3	O4	H5	98.505
H6	C1	H7	108.885	H6	C1	H8	108.885
H7	C1	H8	107.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.225
2	C	-0.002
3	N	-0.144
4	O	-0.169
5	H	0.196
6	H	0.092
7	H	0.085
8	H	0.085
9	H	0.080

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

	x	y	z	Total
	0.033	0.200	0.000	0.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.748	-1.912	0.000
y	-1.912	-18.107	0.000
z	0.000	0.000	-22.662

Traceless
	x	y	z
x	-2.364	-1.912	0.000
y	-1.912	4.598	0.000
z	0.000	0.000	-2.234

Polar
3z²-r²	-4.469
x²-y²	-4.641
xy	-1.912
xz	0.000
yz	0.000

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

	x	y	z
x	2.971	-1.350	0.000
y	-1.350	4.793	0.000
z	0.000	0.000	1.250

<r²> (average value of r²) Å²

<r²>	94.645
(<r²>)^1/2	9.729

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-206.417503
Energy at 298.15K	-206.423213
HF Energy	-206.417503
Nuclear repulsion energy	116.571953

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3290	11.85
2	A'	3488	3113	0.58
3	A'	3421	3053	10.85
4	A'	3299	2944	0.30
5	A'	1740	1553	0.09
6	A'	1659	1480	6.29
7	A'	1541	1375	5.36
8	A'	1486	1326	28.68
9	A'	1414	1262	27.52
10	A'	1204	1075	4.72
11	A'	1071	956	60.56
12	A'	970	866	2.02
13	A'	669	597	6.10
14	A'	282	251	0.59
15	A"	3446	3076	0.21
16	A"	1663	1484	6.54
17	A"	1129	1007	0.15
18	A"	851	760	8.63
19	A"	500	446	23.94
20	A"	380	339	38.49
21	A"	54	49	0.25

Unscaled Zero Point Vibrational Energy (zpe) 16976.9 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15150.2 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 B3LYP/STO-3G

A	B	C
0.55229	0.20493	0.15384

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.484	0.000
C2	0.000	0.896	0.000
N3	1.067	0.100	0.000
O4	0.638	-1.296	0.000
H5	1.570	-1.738	0.000
H6	-1.558	-0.613	0.000
H7	-1.987	0.884	0.892
H8	-1.987	0.884	-0.892
H9	0.240	1.972	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5313	2.5705	2.7621	3.7690	1.1000	1.1034	1.1034	2.2709
C2	1.5313		1.3310	2.2824	3.0659	2.1688	2.1780	2.1780	1.1031
N3	2.5705	1.3310		1.4603	1.9053	2.7199	3.2766	3.2766	2.0469
O4	2.7621	2.2824	1.4603		1.0317	2.2992	3.5262	3.5262	3.2923
H5	3.7690	3.0659	1.9053	1.0317		3.3237	4.5076	4.5076	3.9413
H6	1.1000	2.1688	2.7199	2.2992	3.3237		1.7944	1.7944	3.1492
H7	1.1034	2.1780	3.2766	3.5262	4.5076	1.7944		1.7834	2.6345
H8	1.1034	2.1780	3.2766	3.5262	4.5076	1.7944	1.7834		2.6345
H9	2.2709	1.1031	2.0469	3.2923	3.9413	3.1492	2.6345	2.6345

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.670	C1	C2	H9	118.177
C2	C1	H6	109.937	C2	C1	H7	110.464
C2	C1	H8	110.464	C2	N3	O4	109.625
N3	C2	H9	114.152	N3	O4	H5	98.271
H6	C1	H7	109.048	H6	C1	H8	109.048
H7	C1	H8	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	-0.004
3	N	-0.143
4	O	-0.171
5	H	0.198
6	H	0.095
7	H	0.086
8	H	0.086
9	H	0.085

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

	x	y	z	Total
	-0.457	-0.239	0.000	0.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.578	-3.076	0.000
y	-3.076	-19.883	0.000
z	0.000	0.000	-22.653

Traceless
	x	y	z
x	-0.310	-3.076	0.000
y	-3.076	2.233	0.000
z	0.000	0.000	-1.923

Polar
3z²-r²	-3.846
x²-y²	-1.695
xy	-3.076
xz	0.000
yz	0.000

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

	x	y	z
x	3.426	-1.326	0.000
y	-1.326	4.067	0.000
z	0.000	0.000	1.249

<r²> (average value of r²) Å²

<r²>	80.625
(<r²>)^1/2	8.979

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)