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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.103942
Energy at 298.15K	-209.109841
Nuclear repulsion energy	115.575361

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3655	72.53
2	A	3054	3048	13.92
3	A	3010	3005	15.97
4	A	2949	2943	21.75
5	A	1638	1635	0.17
6	A	1414	1411	10.11
7	A	1379	1376	6.91
8	A	1338	1335	13.23
9	A	1234	1232	49.62
10	A	1107	1105	3.93
11	A	941	940	95.55
12	A	844	843	63.21
13	A	541	540	17.82
14	A	311	311	3.34
15	A	2996	2991	15.21
16	A	1409	1406	7.77
17	A	1025	1023	1.28
18	A	866	864	8.02
19	A	411	410	118.90
20	A	270	270	0.22
21	A	195	195	0.08

Unscaled Zero Point Vibrational Energy (zpe) 15296.8 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 15267.8 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 BLYP/aug-cc-pVDZ

A	B	C
1.49147	0.13774	0.12919

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.300	1.330	0.000
C2	0.000	0.572	0.000
N3	-0.012	-0.718	0.000
O4	1.331	-1.239	0.000
H5	1.173	-2.203	0.000
H6	-2.156	0.634	0.000
H7	-1.368	1.986	0.890
H8	-1.368	1.986	-0.890
H9	0.959	1.122	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5050	2.4189	3.6774	4.3124	1.1033	1.1080	1.1080	2.2681
C2	1.5050		1.2894	2.2475	3.0122	2.1565	2.1597	2.1597	1.1055
N3	2.4189	1.2894		1.4410	1.9001	2.5336	3.1527	3.1527	2.0805
O4	3.6774	2.2475	1.4410		0.9763	3.9577	4.2987	4.2987	2.3909
H5	4.3124	3.0122	1.9001	0.9763		4.3730	4.9794	4.9794	3.3321
H6	1.1033	2.1565	2.5336	3.9577	4.3730		1.8006	1.8006	3.1523
H7	1.1080	2.1597	3.1527	4.2987	4.9794	1.8006		1.7810	2.6365
H8	1.1080	2.1597	3.1527	4.2987	4.9794	1.8006	1.7810		2.6365
H9	2.2681	1.1055	2.0805	2.3909	3.3321	3.1523	2.6365	2.6365

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.707	C1	C2	H9	119.865
C2	C1	H6	110.593	C2	C1	H7	110.564
C2	C1	H8	110.564	C2	N3	O4	110.678
N3	C2	H9	120.427	N3	O4	H5	101.915
H6	C1	H7	109.031	H6	C1	H8	109.031
H7	C1	H8	106.968

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.732
2	C	0.971
3	N	-0.206
4	O	-0.292
5	H	0.080
6	H	-0.301
7	H	-0.241
8	H	-0.241
9	H	-0.502

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

	x	y	z	Total
	-0.467	0.814	0.000	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.164	-1.993	0.000
y	-1.993	-19.798	0.000
z	0.000	0.000	-25.903

Traceless
	x	y	z
x	-3.314	-1.993	0.000
y	-1.993	6.236	0.000
z	0.000	0.000	-2.922

Polar
3z²-r²	-5.844
x²-y²	-6.366
xy	-1.993
xz	0.000
yz	0.000

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

	x	y	z
x	7.040	-1.635	0.000
y	-1.635	8.397	0.000
z	0.000	0.000	4.769

<r²> (average value of r²) Å²

<r²>	94.412
(<r²>)^1/2	9.717

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.103114
Energy at 298.15K
HF Energy	-209.103114
Nuclear repulsion energy	117.918597

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3661	72.05
2	A'	3088	3082	8.02
3	A'	3066	3060	4.74
4	A'	2956	2951	14.89
5	A'	1643	1640	7.57
6	A'	1411	1408	15.17
7	A'	1338	1335	13.78
8	A'	1318	1315	22.07
9	A'	1285	1283	44.49
10	A'	1098	1096	8.83
11	A'	886	884	27.50
12	A'	824	823	117.31
13	A'	646	645	15.07
14	A'	294	294	1.52
15	A"	3001	2995	12.74
16	A"	1416	1413	8.11
17	A"	1011	1009	0.66
18	A"	818	816	16.22
19	A"	492	491	45.81
20	A"	388	387	59.81
21	A"	54i	53i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15296.5 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 15267.4 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 BLYP/aug-cc-pVDZ

A	B	C
0.57971	0.20433	0.15552

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.506	0.000
C2	0.000	0.870	0.000
N3	1.033	0.093	0.000
O4	0.658	-1.301	0.000
H5	1.533	-1.733	0.000
H6	-1.613	-0.584	0.000
H7	-1.960	0.941	0.889
H8	-1.960	0.941	-0.889
H9	0.281	1.935	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5077	2.5302	2.7867	3.7405	1.1000	1.1077	1.1077	2.2545
C2	1.5077		1.2925	2.2686	3.0209	2.1713	2.1535	2.1535	1.1011
N3	2.5302	1.2925		1.4440	1.8935	2.7314	3.2356	3.2356	1.9890
O4	2.7867	2.2686	1.4440		0.9758	2.3817	3.5601	3.5601	3.2576
H5	3.7405	3.0209	1.8935	0.9758		3.3495	4.4884	4.4884	3.8754
H6	1.1000	2.1713	2.7314	2.3817	3.3495		1.7992	1.7992	3.1510
H7	1.1077	2.1535	3.2356	3.5601	4.4884	1.7992		1.7782	2.6075
H8	1.1077	2.1535	3.2356	3.5601	4.4884	1.7992	1.7782		2.6075
H9	2.2545	1.1011	1.9890	3.2576	3.8754	3.1510	2.6075	2.6075

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	129.103	C1	C2	H9	118.749
C2	C1	H6	111.792	C2	C1	H7	109.905
C2	C1	H8	109.905	C2	N3	O4	111.876
N3	C2	H9	112.148	N3	O4	H5	101.211
H6	C1	H7	109.166	H6	C1	H8	109.166
H7	C1	H8	106.771

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.912
2	C	0.747
3	N	-0.091
4	O	-0.336
5	H	0.090
6	H	-0.306
7	H	-0.251
8	H	-0.251
9	H	-0.515

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

	x	y	z	Total
	-0.908	0.365	0.000	0.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.971	-3.733	0.000
y	-3.733	-22.077	0.000
z	0.000	0.000	-25.936

Traceless
	x	y	z
x	0.036	-3.733	0.000
y	-3.733	2.876	0.000
z	0.000	0.000	-2.912

Polar
3z²-r²	-5.824
x²-y²	-1.894
xy	-3.733
xz	0.000
yz	0.000

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

	x	y	z
x	7.412	-1.217	0.000
y	-1.217	7.430	0.000
z	0.000	0.000	4.761

<r²> (average value of r²) Å²

<r²>	81.605
(<r²>)^1/2	9.034

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)