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/cc-pVDZ

	hartrees
Energy at 0K	-209.076142
Energy at 298.15K	-209.082081
Nuclear repulsion energy	115.752678

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3619	62.96
2	A	3050	3054	14.58
3	A	2995	2999	20.74
4	A	2941	2946	26.36
5	A	1644	1647	0.39
6	A	1413	1415	10.20
7	A	1380	1383	9.60
8	A	1341	1343	12.89
9	A	1228	1230	51.95
10	A	1110	1112	3.30
11	A	957	958	113.02
12	A	864	865	38.35
13	A	542	543	14.76
14	A	311	312	2.96
15	A	2987	2992	19.09
16	A	1409	1411	6.30
17	A	1027	1029	0.23
18	A	873	874	6.70
19	A	419	420	111.73
20	A	273	273	0.93
21	A	213	214	0.59

Unscaled Zero Point Vibrational Energy (zpe) 15294.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15319.0 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 BLYP/cc-pVDZ

A	B	C
1.48723	0.13843	0.12977

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.303	1.322	0.000
C2	0.000	0.570	0.000
N3	-0.006	-0.721	0.000
O4	1.331	-1.228	0.000
H5	1.166	-2.194	0.000
H6	-2.157	0.619	0.000
H7	-1.380	1.982	0.892
H8	-1.380	1.982	-0.892
H9	0.958	1.130	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5042	2.4204	3.6660	4.2963	1.1066	1.1117	1.1117	2.2682
C2	1.5042		1.2912	2.2370	2.9998	2.1571	2.1664	2.1664	1.1092
N3	2.4204	1.2912		1.4293	1.8819	2.5342	3.1609	3.1609	2.0866
O4	3.6660	2.2370	1.4293		0.9798	3.9462	4.2952	4.2952	2.3872
H5	4.2963	2.9998	1.8819	0.9798		4.3532	4.9714	4.9714	3.3302
H6	1.1066	2.1571	2.5342	3.9462	4.3532		1.8044	1.8044	3.1557
H7	1.1117	2.1664	3.1609	4.2952	4.9714	1.8044		1.7833	2.6432
H8	1.1117	2.1664	3.1609	4.2952	4.9714	1.8044	1.7833		2.6432
H9	2.2682	1.1092	2.0866	2.3872	3.3302	3.1557	2.6432	2.6432

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.769	C1	C2	H9	119.674
C2	C1	H6	110.497	C2	C1	H7	110.932
C2	C1	H8	110.932	C2	N3	O4	110.523
N3	C2	H9	120.558	N3	O4	H5	101.084
H6	C1	H7	108.858	H6	C1	H8	108.858
H7	C1	H8	106.654

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.041
2	C	0.022
3	N	-0.090
4	O	-0.166
5	H	0.150
6	H	0.017
7	H	0.028
8	H	0.028
9	H	-0.030

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

	x	y	z	Total
	-0.320	0.326	0.000	0.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.181	-2.125	0.000
y	-2.125	-18.854	0.000
z	0.000	0.000	-24.884

Traceless
	x	y	z
x	-3.311	-2.125	0.000
y	-2.125	6.179	0.000
z	0.000	0.000	-2.867

Polar
3z²-r²	-5.735
x²-y²	-6.327
xy	-2.125
xz	0.000
yz	0.000

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

	x	y	z
x	5.702	-1.566	0.000
y	-1.566	7.286	0.000
z	0.000	0.000	3.210

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-209.075452
Energy at 298.15K	-209.081294
HF Energy	-209.075452
Nuclear repulsion energy	118.119978

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3628	64.07
2	A'	3086	3091	7.17
3	A'	3057	3061	9.89
4	A'	2950	2955	16.59
5	A'	1647	1650	6.64
6	A'	1410	1412	14.94
7	A'	1342	1344	11.06
8	A'	1317	1319	25.87
9	A'	1282	1284	38.90
10	A'	1101	1103	8.66
11	A'	890	891	31.85
12	A'	852	854	108.81
13	A'	647	648	13.25
14	A'	300	300	1.08
15	A"	2994	2999	15.45
16	A"	1418	1421	7.14
17	A"	1013	1014	0.19
18	A"	819	820	12.37
19	A"	493	494	34.11
20	A"	371	372	68.29
21	A"	44	44	0.06

Unscaled Zero Point Vibrational Energy (zpe) 15327.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15351.7 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/cc-pVDZ

A	B	C
0.58090	0.20566	0.15639

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.499	0.000
C2	0.000	0.871	0.000
N3	1.033	0.091	0.000
O4	0.656	-1.292	0.000
H5	1.539	-1.716	0.000
H6	-1.595	-0.596	0.000
H7	-1.969	0.927	0.891
H8	-1.969	0.927	-0.891
H9	0.278	1.940	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5078	2.5276	2.7733	3.7293	1.1033	1.1113	1.1113	2.2585
C2	1.5078		1.2945	2.2602	3.0101	2.1669	2.1622	2.1622	1.1044
N3	2.5276	1.2945		1.4333	1.8765	2.7163	3.2416	3.2416	1.9971
O4	2.7733	2.2602	1.4333		0.9793	2.3561	3.5514	3.5514	3.2538
H5	3.7293	3.0101	1.8765	0.9793		3.3277	4.4821	4.4821	3.8672
H6	1.1033	2.1669	2.7163	2.3561	3.3277		1.8041	1.8041	3.1525
H7	1.1113	2.1622	3.2416	3.5514	4.4821	1.8041		1.7814	2.6209
H8	1.1113	2.1622	3.2416	3.5514	4.4821	1.8041	1.7814		2.6209
H9	2.2585	1.1044	1.9971	3.2538	3.8672	3.1525	2.6209	2.6209

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.673	C1	C2	H9	118.856
C2	C1	H6	111.230	C2	C1	H7	110.369
C2	C1	H8	110.369	C2	N3	O4	111.802
N3	C2	H9	112.471	N3	O4	H5	100.424
H6	C1	H7	109.101	H6	C1	H8	109.101
H7	C1	H8	106.546

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.028
2	C	-0.005
3	N	-0.091
4	O	-0.171
5	H	0.154
6	H	0.030
7	H	0.029
8	H	0.029
9	H	-0.004

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

	x	y	z	Total
	-0.519	0.072	0.000	0.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.793	-3.699	0.000
y	-3.699	-21.307	0.000
z	0.000	0.000	-24.893

Traceless
	x	y	z
x	0.307	-3.699	0.000
y	-3.699	2.535	0.000
z	0.000	0.000	-2.843

Polar
3z²-r²	-5.685
x²-y²	-1.485
xy	-3.699
xz	0.000
yz	0.000

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

	x	y	z
x	6.052	-1.315	0.000
y	-1.315	6.284	0.000
z	0.000	0.000	3.201

<r²> (average value of r²) Å²

<r²>	80.663
(<r²>)^1/2	8.981

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)