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	-40.139192
Energy at 298.15K	-40.145151
Nuclear repulsion energy	65.595674

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	3790	3674	57.65
2	A	3122	3027	22.96
3	A	3078	2984	19.21
4	A	3015	2923	27.78
5	A	1700	1648	2.04
6	A	1493	1448	10.79
7	A	1439	1395	7.15
8	A	1401	1358	24.36
9	A	1281	1241	58.46
10	A	1138	1104	3.09
11	A	997	967	138.11
12	A	898	871	18.32
13	A	554	537	15.31
14	A	320	310	2.50
15	A	3067	2973	27.53
16	A	1489	1443	9.74
17	A	1073	1040	1.77
18	A	903	876	10.10
19	A	392	380	148.80
20	A	279	271	1.87
21	A	202	196	0.34

Unscaled Zero Point Vibrational Energy (zpe) 15815.0 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 15331.1 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
1.51220	0.13879	0.13022

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	-1.311	1.310	0.000
C2	0.000	0.561	0.000
N3	0.002	-0.721	0.000
O4	1.337	-1.223	0.000
H5	1.193	-2.183	0.000
H6	-2.151	0.608	0.000
H7	-1.386	1.958	0.885
H8	-1.386	1.958	-0.885
H9	0.945	1.118	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5101	2.4190	3.6644	4.2978	1.0944	1.0990	1.0990	2.2650
C2	1.5101		1.2826	2.2293	2.9921	2.1514	2.1574	2.1574	1.0973
N3	2.4190	1.2826		1.4257	1.8851	2.5302	3.1445	3.1445	2.0673
O4	3.6644	2.2293	1.4257		0.9705	3.9389	4.2795	4.2795	2.3735
H5	4.2978	2.9921	1.8851	0.9705		4.3552	4.9577	4.9577	3.3101
H6	1.0944	2.1514	2.5302	3.9389	4.3552		1.7860	1.7860	3.1381
H7	1.0990	2.1574	3.1445	4.2795	4.9577	1.7860		1.7692	2.6313
H8	1.0990	2.1574	3.1445	4.2795	4.9577	1.7860	1.7692		2.6313
H9	2.2650	1.0973	2.0673	2.3735	3.3101	3.1381	2.6313	2.6313

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.819	C1	C2	H9	119.776
C2	C1	H6	110.365	C2	C1	H7	110.572
C2	C1	H8	110.572	C2	N3	O4	110.692
N3	C2	H9	120.404	N3	O4	H5	102.079
H6	C1	H7	109.029	H6	C1	H8	109.029
H7	C1	H8	107.199

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	-0.516
2	C	-0.135
3	N	0.059
4	O	-0.507
5	H	0.415
6	H	0.186
7	H	0.175
8	H	0.175
9	H	0.150

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

	x	y	z	Total
	-0.479	0.596	0.000	0.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.582	-2.100	0.000
y	-2.100	-18.562	0.000
z	0.000	0.000	-25.293

Traceless
	x	y	z
x	-3.655	-2.100	0.000
y	-2.100	6.876	0.000
z	0.000	0.000	-3.221

Polar
3z²-r²	-6.442
x²-y²	-7.020
xy	-2.100
xz	0.000
yz	0.000

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

	x	y	z
x	5.693	-1.445	0.000
y	-1.445	7.351	0.000
z	0.000	0.000	3.628

<r²> (average value of r²) Å²

<r²>	78.156
(<r²>)^1/2	8.841

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-40.138518
Energy at 298.15K	-40.144417
HF Energy	-40.138518
Nuclear repulsion energy	67.032504

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'	3795	3679	58.75
2	A'	3158	3061	12.33
3	A'	3131	3035	12.00
4	A'	3021	2929	19.71
5	A'	1706	1654	10.34
6	A'	1490	1445	16.25
7	A'	1411	1368	13.22
8	A'	1371	1329	37.24
9	A'	1335	1295	47.49
10	A'	1134	1099	9.50
11	A'	923	895	136.58
12	A'	894	867	5.88
13	A'	663	643	13.26
14	A'	308	298	1.46
15	A"	3070	2976	24.00
16	A"	1498	1452	11.23
17	A"	1059	1027	1.48
18	A"	856	830	15.81
19	A"	490	475	41.41
20	A"	385	373	97.46
21	A"	35	34	0.07

Unscaled Zero Point Vibrational Energy (zpe) 15866.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 15380.8 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
0.58418	0.20705	0.15736

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	-1.464	0.487	0.000
C2	0.000	0.869	0.000
N3	1.028	0.097	0.000
O4	0.663	-1.282	0.000
H5	1.533	-1.713	0.000
H6	-1.596	-0.596	0.000
H7	-1.961	0.911	0.884
H8	-1.961	0.911	-0.884
H9	0.267	1.928	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5133	2.5232	2.7672	3.7178	1.0912	1.0989	1.0989	2.2525
C2	1.5133		1.2857	2.2504	3.0021	2.1659	2.1514	2.1514	1.0928
N3	2.5232	1.2857		1.4261	1.8786	2.7138	3.2219	3.2219	1.9836
O4	2.7672	2.2504	1.4261		0.9701	2.3607	3.5325	3.5325	3.2346
H5	3.7178	3.0021	1.8786	0.9701		3.3214	4.4579	4.4579	3.8550
H6	1.0912	2.1659	2.7138	2.3607	3.3214		1.7852	1.7852	3.1370
H7	1.0989	2.1514	3.2219	3.5325	4.4579	1.7852		1.7675	2.6035
H8	1.0989	2.1514	3.2219	3.5325	4.4579	1.7852	1.7675		2.6035
H9	2.2525	1.0928	1.9836	3.2346	3.8550	3.1370	2.6035	2.6035

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.513	C1	C2	H9	118.722
C2	C1	H6	111.496	C2	C1	H7	109.877
C2	C1	H8	109.877	C2	N3	O4	112.063
N3	C2	H9	112.765	N3	O4	H5	101.554
H6	C1	H7	109.205	H6	C1	H8	109.205
H7	C1	H8	107.073

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.547
2	C	-0.177
3	N	0.078
4	O	-0.521
5	H	0.418
6	H	0.216
7	H	0.177
8	H	0.177
9	H	0.179

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

	x	y	z	Total
	-0.660	0.291	0.000	0.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.859	-4.032	0.000
y	-4.032	-21.232	0.000
z	0.000	0.000	-25.330

Traceless
	x	y	z
x	0.422	-4.032	0.000
y	-4.032	2.863	0.000
z	0.000	0.000	-3.285

Polar
3z²-r²	-6.570
x²-y²	-1.627
xy	-4.032
xz	0.000
yz	0.000

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

	x	y	z
x	6.109	-1.325	0.000
y	-1.325	6.382	0.000
z	0.000	0.000	3.632

<r²> (average value of r²) Å²

<r²>	67.720
(<r²>)^1/2	8.229

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)