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 B3PW91/6-311G*

	hartrees
Energy at 0K	-209.101310
Energy at 298.15K	-209.107374
Nuclear repulsion energy	117.628563

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3686	64.80
2	A	3143	3026	17.07
3	A	3100	2984	17.60
4	A	3036	2922	22.61
5	A	1753	1688	1.57
6	A	1498	1442	17.09
7	A	1467	1412	16.43
8	A	1411	1358	30.29
9	A	1306	1258	48.80
10	A	1160	1116	3.52
11	A	1036	998	158.01
12	A	922	888	9.74
13	A	571	550	14.70
14	A	326	314	2.87
15	A	3089	2974	19.53
16	A	1490	1434	11.61
17	A	1080	1040	0.49
18	A	914	880	10.85
19	A	436	420	163.67
20	A	290	279	0.59
21	A	206	198	0.44

Unscaled Zero Point Vibrational Energy (zpe) 16031.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15433.7 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 B3PW91/6-311G*

A	B	C
1.55551	0.14221	0.13352

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.293	1.301	0.000
C2	0.000	0.562	0.000
N3	0.009	-0.708	0.000
O4	1.307	-1.210	0.000
H5	1.174	-2.162	0.000
H6	-2.131	0.603	0.000
H7	-1.373	1.948	0.880
H8	-1.373	1.948	-0.880
H9	0.943	1.115	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4893	2.3937	3.6148	4.2525	1.0909	1.0954	1.0954	2.2441
C2	1.4893		1.2699	2.2020	2.9667	2.1318	2.1406	2.1406	1.0936
N3	2.3937	1.2699		1.3923	1.8641	2.5097	3.1208	3.1208	2.0486
O4	3.6148	2.2020	1.3923		0.9614	3.8874	4.2349	4.2349	2.3533
H5	4.2525	2.9667	1.8641	0.9614		4.3101	4.9156	4.9156	3.2854
H6	1.0909	2.1318	2.5097	3.8874	4.3101		1.7773	1.7773	3.1171
H7	1.0954	2.1406	3.1208	4.2349	4.9156	1.7773		1.7603	2.6146
H8	1.0954	2.1406	3.1208	4.2349	4.9156	1.7773	1.7603		2.6146
H9	2.2441	1.0936	2.0486	2.3533	3.2854	3.1171	2.6146	2.6146

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.144	C1	C2	H9	119.865
C2	C1	H6	110.472	C2	C1	H7	110.910
C2	C1	H8	110.910	C2	N3	O4	111.528
N3	C2	H9	119.991	N3	O4	H5	103.210
H6	C1	H7	108.758	H6	C1	H8	108.758
H7	C1	H8	106.927

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.489
2	H	0.411
3	N	-0.122
4	C	-0.008
5	H	0.198
6	C	-0.701
7	H	0.243
8	H	0.234
9	H	0.234

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

	x	y	z	Total
	0.373	0.397	0.000	0.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.399	-2.222	0.000
y	-2.222	-18.269	0.000
z	0.000	0.000	-25.097

Traceless
	x	y	z
x	-3.716	-2.222	0.000
y	-2.222	6.979	0.000
z	0.000	0.000	-3.264

Polar
3z²-r²	-6.527
x²-y²	-7.130
xy	-2.222
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	91.297
(<r²>)^1/2	9.555

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-209.100765
Energy at 298.15K	-209.106743
HF Energy	-209.100765
Nuclear repulsion energy	120.111272

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3691	65.43
2	A'	3176	3058	9.97
3	A'	3155	3037	8.14
4	A'	3043	2929	15.15
5	A'	1759	1693	8.94
6	A'	1494	1438	26.39
7	A'	1419	1366	35.98
8	A'	1403	1350	29.24
9	A'	1355	1305	33.85
10	A'	1152	1109	8.96
11	A'	958	923	152.65
12	A'	925	891	0.33
13	A'	683	657	12.79
14	A'	309	298	1.60
15	A"	3094	2978	16.52
16	A"	1499	1443	13.14
17	A"	1067	1027	0.29
18	A"	865	833	16.32
19	A"	518	499	54.58
20	A"	406	391	97.31
21	A"	34	32	0.09

Unscaled Zero Point Vibrational Energy (zpe) 16073.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15474.4 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 B3PW91/6-311G*

A	B	C
0.60501	0.21118	0.16120

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.488	0.000
C2	0.000	0.858	0.000
N3	1.012	0.085	0.000
O4	0.659	-1.263	0.000
H5	1.512	-1.706	0.000
H6	-1.581	-0.591	0.000
H7	-1.945	0.909	0.879
H8	-1.945	0.909	-0.879
H9	0.275	1.912	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4920	2.4898	2.7383	3.6830	1.0881	1.0952	1.0952	2.2327
C2	1.4920		1.2728	2.2213	2.9768	2.1444	2.1353	2.1353	1.0889
N3	2.4898	1.2728		1.3938	1.8601	2.6790	3.1927	3.1927	1.9692
O4	2.7383	2.2213	1.3938		0.9611	2.3386	3.5034	3.5034	3.1980
H5	3.6830	2.9768	1.8601	0.9611		3.2877	4.4232	4.4232	3.8234
H6	1.0881	2.1444	2.6790	2.3386	3.2877		1.7764	1.7764	3.1156
H7	1.0952	2.1353	3.1927	3.5034	4.4232	1.7764		1.7585	2.5900
H8	1.0952	2.1353	3.1927	3.5034	4.4232	1.7764	1.7585		2.5900
H9	2.2327	1.0889	1.9692	3.1980	3.8234	3.1156	2.5900	2.5900

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.285	C1	C2	H9	118.964
C2	C1	H6	111.475	C2	C1	H7	110.308
C2	C1	H8	110.308	C2	N3	O4	112.737
N3	C2	H9	112.750	N3	O4	H5	102.800
H6	C1	H7	108.909	H6	C1	H8	108.909
H7	C1	H8	106.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.721
2	C	-0.039
3	N	-0.114
4	O	-0.502
5	H	0.416
6	H	0.268
7	H	0.237
8	H	0.237
9	H	0.218

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

	x	y	z	Total
	-0.529	0.135	0.000	0.546
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.719	-4.112	0.000
y	-4.112	-20.918	0.000
z	0.000	0.000	-25.116

Traceless
	x	y	z
x	0.298	-4.112	0.000
y	-4.112	2.999	0.000
z	0.000	0.000	-3.297

Polar
3z²-r²	-6.594
x²-y²	-1.800
xy	-4.112
xz	0.000
yz	0.000

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

	x	y	z
x	5.808	-1.268	0.000
y	-1.268	5.925	0.000
z	0.000	0.000	3.261

<r²> (average value of r²) Å²

<r²>	78.696
(<r²>)^1/2	8.871

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)