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	-207.902969
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	3396	27.95
2	A	3161	3038	11.31
3	A	3140	3018	3.08
4	A	3052	2933	12.30
5	A	1682	1617	2.42
6	A	1534	1474	11.59
7	A	1452	1395	8.97
8	A	1415	1360	30.50
9	A	1280	1230	49.13
10	A	1158	1113	10.23
11	A	1003	964	90.32
12	A	907	872	14.52
13	A	544	523	15.48
14	A	310	298	2.54
15	A	3107	2986	11.06
16	A	1542	1482	14.28
17	A	1107	1064	0.00
18	A	931	895	26.60
19	A	374	359	160.46
20	A	276	266	5.18
21	A	205	197	0.64

Unscaled Zero Point Vibrational Energy (zpe) 15855.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15240.2 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 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	-207.904236
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	3405	27.85
2	A'	3198	3074	2.80
3	A'	3166	3043	10.96
4	A'	3057	2938	8.78
5	A'	1692	1626	2.95
6	A'	1530	1471	17.65
7	A'	1442	1386	28.13
8	A'	1378	1325	1.28
9	A'	1339	1287	72.12
10	A'	1155	1110	16.87
11	A'	934	898	73.66
12	A'	901	866	34.51
13	A'	667	642	12.80
14	A'	308	296	2.38
15	A"	3107	2987	9.78
16	A"	1554	1493	17.14
17	A"	1103	1060
18	A"	878	844	19.22
19	A"	489	470	24.51
20	A"	355	341	128.46
21	A"	41	39	0.89

Unscaled Zero Point Vibrational Energy (zpe) 15916.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15299.3 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)