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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-40.075915
Energy at 298.15K	-40.081867
Nuclear repulsion energy	64.746208

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3583	44.03
2	A	3117	3037	25.78
3	A	3087	3008	8.44
4	A	2991	2915	27.28
5	A	1657	1614	3.18
6	A	1503	1465	13.97
7	A	1440	1403	4.66
8	A	1394	1358	20.05
9	A	1251	1219	55.39
10	A	1149	1120	6.28
11	A	981	956	87.20
12	A	868	846	51.31
13	A	539	525	19.39
14	A	311	303	2.39
15	A	3061	2983	29.09
16	A	1503	1465	14.64
17	A	1092	1064	1.24
18	A	918	895	17.79
19	A	391	382	188.82
20	A	277	270	1.83
21	A	197	192	0.58

Unscaled Zero Point Vibrational Energy (zpe) 15701.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15301.2 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 B3LYP/CEP-121G

A	B	C
1.47409	0.13518	0.12677

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.349	0.000
C2	0.000	0.573	0.000
N3	-0.030	-0.729	0.000
O4	1.343	-1.262	0.000
H5	1.206	-2.233	0.000
H6	-2.153	0.664	0.000
H7	-1.361	1.997	0.886
H8	-1.361	1.997	-0.886
H9	0.957	1.105	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5133	2.4344	3.7149	4.3711	1.0943	1.0990	1.0990	2.2690
C2	1.5133		1.3017	2.2742	3.0541	2.1548	2.1596	2.1596	1.0948
N3	2.4344	1.3017		1.4733	1.9473	2.5390	3.1596	3.1596	2.0823
O4	3.7149	2.2742	1.4733		0.9802	3.9918	4.3264	4.3264	2.3988
H5	4.3711	3.0541	1.9473	0.9802		4.4361	5.0265	5.0265	3.3473
H6	1.0943	2.1548	2.5390	3.9918	4.4361		1.7852	1.7852	3.1407
H7	1.0990	2.1596	3.1596	4.3264	5.0265	1.7852		1.7712	2.6364
H8	1.0990	2.1596	3.1596	4.3264	5.0265	1.7852	1.7712		2.6364
H9	2.2690	1.0948	2.0823	2.3988	3.3473	3.1407	2.6364	2.6364

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.530	C1	C2	H9	120.061
C2	C1	H6	110.426	C2	C1	H7	110.519
C2	C1	H8	110.519	C2	N3	O4	109.922
N3	C2	H9	120.409	N3	O4	H5	103.222
H6	C1	H7	108.964	H6	C1	H8	108.964
H7	C1	H8	107.374

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.506
2	C	-0.141
3	N	0.100
4	O	-0.452
5	H	0.346
6	H	0.175
7	H	0.166
8	H	0.166
9	H	0.146

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

	x	y	z	Total
	-0.660	0.866	0.000	1.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.256	-2.284	0.000
y	-2.284	-18.399	0.000
z	0.000	0.000	-25.435

Traceless
	x	y	z
x	-4.338	-2.284	0.000
y	-2.284	7.446	0.000
z	0.000	0.000	-3.108

Polar
3z²-r²	-6.216
x²-y²	-7.856
xy	-2.284
xz	0.000
yz	0.000

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

	x	y	z
x	5.600	-1.519	0.000
y	-1.519	7.512	0.000
z	0.000	0.000	3.400

<r²> (average value of r²) Å²

<r²>	79.878
(<r²>)^1/2	8.937

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-40.075530
Energy at 298.15K	-40.081450
HF Energy	-40.075530
Nuclear repulsion energy	66.223516

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3589	41.62
2	A'	3151	3071	12.11
3	A'	3127	3048	9.17
4	A'	2997	2920	20.95
5	A'	1666	1624	7.93
6	A'	1499	1461	17.91
7	A'	1430	1393	20.11
8	A'	1352	1317	0.89
9	A'	1300	1267	72.31
10	A'	1141	1112	13.72
11	A'	920	897	40.04
12	A'	851	829	91.90
13	A'	652	636	16.02
14	A'	300	293	2.26
15	A"	3061	2983	26.73
16	A"	1513	1475	16.89
17	A"	1082	1054	0.90
18	A"	864	842	17.34
19	A"	483	471	54.80
20	A"	387	377	123.98
21	A"	45	44	0.08

Unscaled Zero Point Vibrational Energy (zpe) 15752.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15350.5 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 B3LYP/CEP-121G

A	B	C
0.56189	0.20376	0.15383

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	0.502	0.000
C2	0.000	0.888	0.000
N3	1.044	0.106	0.000
O4	0.651	-1.315	0.000
H5	1.515	-1.776	0.000
H6	-1.586	-0.582	0.000
H7	-1.964	0.923	0.884
H8	-1.964	0.923	-0.884
H9	0.272	1.945	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5150	2.5406	2.7891	3.7514	1.0909	1.0991	1.0991	2.2580
C2	1.5150		1.3049	2.2968	3.0649	2.1625	2.1543	2.1543	1.0916
N3	2.5406	1.3049		1.4737	1.9399	2.7188	3.2405	3.2405	1.9953
O4	2.7891	2.2968	1.4737		0.9796	2.3541	3.5535	3.5535	3.2818
H5	3.7514	3.0649	1.9399	0.9796		3.3232	4.4913	4.4913	3.9237
H6	1.0909	2.1625	2.7188	2.3541	3.3232		1.7858	1.7858	3.1365
H7	1.0991	2.1543	3.2405	3.5535	4.4913	1.7858		1.7689	2.6128
H8	1.0991	2.1543	3.2405	3.5535	4.4913	1.7858	1.7689		2.6128
H9	2.2580	1.0916	1.9953	3.2818	3.9237	3.1365	2.6128	2.6128

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.412	C1	C2	H9	119.164
C2	C1	H6	111.118	C2	C1	H7	109.976
C2	C1	H8	109.976	C2	N3	O4	111.358
N3	C2	H9	112.424	N3	O4	H5	102.640
H6	C1	H7	109.263	H6	C1	H8	109.263
H7	C1	H8	107.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	-0.164
3	N	0.113
4	O	-0.471
5	H	0.351
6	H	0.212
7	H	0.166
8	H	0.166
9	H	0.167

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

	x	y	z	Total
	-0.790	0.535	0.000	0.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.256	-4.336	0.000
y	-4.336	-21.298	0.000
z	0.000	0.000	-25.486

Traceless
	x	y	z
x	0.136	-4.336	0.000
y	-4.336	3.073	0.000
z	0.000	0.000	-3.209

Polar
3z²-r²	-6.418
x²-y²	-1.958
xy	-4.336
xz	0.000
yz	0.000

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

	x	y	z
x	6.015	-1.425	0.000
y	-1.425	6.540	0.000
z	0.000	0.000	3.410

<r²> (average value of r²) Å²

<r²>	68.898
(<r²>)^1/2	8.301

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)