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 B3PW91/3-21G*

	hartrees
Energy at 0K	-207.897018
Energy at 298.15K	-207.902960
Nuclear repulsion energy	115.369657

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3390	27.95
2	A	3161	3032	11.31
3	A	3140	3012	3.08
4	A	3052	2928	12.30
5	A	1682	1614	2.42
6	A	1534	1471	11.59
7	A	1452	1393	8.97
8	A	1415	1357	30.50
9	A	1280	1228	49.13
10	A	1158	1111	10.23
11	A	1003	962	90.32
12	A	907	871	14.52
13	A	544	522	15.48
14	A	310	297	2.54
15	A	3107	2981	11.06
16	A	1542	1479	14.28
17	A	1107	1062	0.00
18	A	931	893	26.60
19	A	374	359	160.46
20	A	276	265	5.18
21	A	205	197	0.64

Unscaled Zero Point Vibrational Energy (zpe) 15855.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15211.7 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 B3PW91/3-21G*

A	B	C
1.47567	0.13774	0.12904

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.273	1.354	0.000
C2	0.000	0.563	0.000
N3	-0.046	-0.720	0.000
O4	1.331	-1.250	0.000
H5	1.149	-2.227	0.000
H6	-2.132	0.677	0.000
H7	-1.325	2.000	0.887
H8	-1.325	2.000	-0.887
H9	0.952	1.093	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4991	2.4102	3.6829	4.3231	1.0936	1.0978	1.0978	2.2407
C2	1.4991		1.2840	2.2491	3.0169	2.1349	2.1462	2.1462	1.0897
N3	2.4102	1.2840		1.4754	1.9229	2.5103	3.1336	3.1336	2.0700
O4	3.6829	2.2491	1.4754		0.9931	3.9626	4.2897	4.2897	2.3738
H5	4.3231	3.0169	1.9229	0.9931		4.3810	4.9767	4.9767	3.3255
H6	1.0936	2.1349	2.5103	3.9626	4.3810		1.7851	1.7851	3.1119
H7	1.0978	2.1462	3.1336	4.2897	4.9767	1.7851		1.7732	2.6065
H8	1.0978	2.1462	3.1336	4.2897	4.9767	1.7851	1.7732		2.6065
H9	2.2407	1.0897	2.0700	2.3738	3.3255	3.1119	2.6065	2.6065

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.795	C1	C2	H9	119.033
C2	C1	H6	109.866	C2	C1	H7	110.513
C2	C1	H8	110.513	C2	N3	O4	108.993
N3	C2	H9	121.171	N3	O4	H5	100.510
H6	C1	H7	109.090	H6	C1	H8	109.090
H7	C1	H8	107.721

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.453
2	H	0.376
3	N	-0.254
4	C	0.068
5	H	0.232
6	C	-0.683
7	H	0.245
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
	0.475	0.516	0.000	0.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.074	-2.173	0.000
y	-2.173	-17.835	0.000
z	0.000	0.000	-24.812

Traceless
	x	y	z
x	-3.751	-2.173	0.000
y	-2.173	7.108	0.000
z	0.000	0.000	-3.357

Polar
3z²-r²	-6.714
x²-y²	-7.239
xy	-2.173
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>	93.511
(<r²>)^1/2	9.670

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-207.898325
Energy at 298.15K	-207.904226
HF Energy	-207.898325
Nuclear repulsion energy	118.220285

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3399	27.85
2	A'	3198	3068	2.80
3	A'	3166	3037	10.96
4	A'	3057	2933	8.78
5	A'	1692	1623	2.95
6	A'	1530	1468	17.65
7	A'	1442	1383	28.13
8	A'	1378	1322	1.28
9	A'	1339	1284	72.12
10	A'	1155	1108	16.87
11	A'	934	896	73.66
12	A'	901	864	34.51
13	A'	667	640	12.80
14	A'	308	296	2.38
15	A"	3107	2981	9.78
16	A"	1554	1491	17.14
17	A"	1103	1058
18	A"	878	843	19.22
19	A"	489	470	24.51
20	A"	355	340	128.46
21	A"	41	39	0.89

Unscaled Zero Point Vibrational Energy (zpe) 15916.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15270.7 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 B3PW91/3-21G*

A	B	C
0.56211	0.21147	0.15822

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	0.478	0.000
C2	0.000	0.883	0.000
N3	1.035	0.121	0.000
O4	0.633	-1.298	0.000
H5	1.524	-1.733	0.000
H6	-1.521	-0.609	0.000
H7	-1.949	0.883	0.886
H8	-1.949	0.883	-0.886
H9	0.238	1.945	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4979	2.5031	2.7309	3.7000	1.0902	1.0979	1.0979	2.2304
C2	1.4979		1.2858	2.2710	3.0283	2.1310	2.1410	2.1410	1.0883
N3	2.5031	1.2858		1.4749	1.9177	2.6587	3.2053	3.2053	1.9910
O4	2.7309	2.2710	1.4749		0.9925	2.2610	3.4938	3.4938	3.2670
H5	3.7000	3.0283	1.9177	0.9925		3.2462	4.4381	4.4381	3.8971
H6	1.0902	2.1310	2.6587	2.2610	3.2462		1.7873	1.7873	3.1015
H7	1.0979	2.1410	3.2053	3.4938	4.4381	1.7873		1.7711	2.5878
H8	1.0979	2.1410	3.2053	3.4938	4.4381	1.7873	1.7711		2.5878
H9	2.2304	1.0883	1.9910	3.2670	3.8971	3.1015	2.5878	2.5878

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.943	C1	C2	H9	118.325
C2	C1	H6	109.849	C2	C1	H7	110.183
C2	C1	H8	110.183	C2	N3	O4	110.508
N3	C2	H9	113.732	N3	O4	H5	100.175
H6	C1	H7	109.535	H6	C1	H8	109.535
H7	C1	H8	107.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.700
2	C	0.056
3	N	-0.253
4	O	-0.456
5	H	0.380
6	H	0.266
7	H	0.233
8	H	0.233
9	H	0.240

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

	x	y	z	Total
	-0.507	0.240	0.000	0.561
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.372	-4.030	0.000
y	-4.030	-20.569	0.000
z	0.000	0.000	-24.839

Traceless
	x	y	z
x	0.333	-4.030	0.000
y	-4.030	3.036	0.000
z	0.000	0.000	-3.369

Polar
3z²-r²	-6.738
x²-y²	-1.802
xy	-4.030
xz	0.000
yz	0.000

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

	x	y	z
x	5.197	-1.360	0.000
y	-1.360	5.625	0.000
z	0.000	0.000	2.445

<r²> (average value of r²) Å²

<r²>	79.507
(<r²>)^1/2	8.917

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)