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 G3B3

	hartrees
Energy at 0K	-208.988297
Energy at 298.15K	-208.982335
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3607	59.88
2	A	3149	3024	15.75
3	A	3117	2993	14.04
4	A	3043	2922	20.63
5	A	1746	1676	1.41
6	A	1513	1453	8.30
7	A	1466	1407	11.85
8	A	1426	1370	21.41
9	A	1307	1255	54.63
10	A	1162	1116	5.29
11	A	1019	978	134.24
12	A	918	882	18.30
13	A	565	542	14.43
14	A	325	312	2.78
15	A	3092	2969	18.93
16	A	1508	1448	8.09
17	A	1089	1046	0.27
18	A	917	881	9.15
19	A	411	395	139.64
20	A	284	273	1.66
21	A	208	199	0.28

Unscaled Zero Point Vibrational Energy (zpe) 16009.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15373.9 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/6-31G*

A	B	C
1.53122	0.14079	0.13210

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.310	0.000
C2	0.000	0.563	0.000
N3	0.001	-0.713	0.000
O4	1.318	-1.215	0.000
H5	1.171	-2.174	0.000
H6	-2.138	0.612	0.000
H7	-1.374	1.958	0.882
H8	-1.374	1.958	-0.882
H9	0.943	1.118	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4966	2.4038	3.6353	4.2699	1.0932	1.0977	1.0977	2.2482
C2	1.4966		1.2763	2.2137	2.9775	2.1391	2.1477	2.1477	1.0940
N3	2.4038	1.2763		1.4092	1.8719	2.5170	3.1314	3.1314	2.0589
O4	3.6353	2.2137	1.4092		0.9700	3.9099	4.2541	4.2541	2.3632
H5	4.2699	2.9775	1.8719	0.9700		4.3266	4.9330	4.9330	3.3000
H6	1.0932	2.1391	2.5170	3.9099	4.3266		1.7819	1.7819	3.1227
H7	1.0977	2.1477	3.1314	4.2541	4.9330	1.7819		1.7648	2.6177
H8	1.0977	2.1477	3.1314	4.2541	4.9330	1.7819	1.7648		2.6177
H9	2.2482	1.0940	2.0589	2.3632	3.3000	3.1227	2.6177	2.6177

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.991	C1	C2	H9	119.604
C2	C1	H6	110.406	C2	C1	H7	110.820
C2	C1	H8	110.820	C2	N3	O4	110.942
N3	C2	H9	120.406	N3	O4	H5	102.190
H6	C1	H7	108.850	H6	C1	H8	108.850
H7	C1	H8	107.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.494	-0.325	-0.433
2	C	0.108	0.383	0.381
3	N	-0.166	-0.364	-0.357
4	O	-0.510	-0.414	-0.430
5	H	0.414	0.413	0.425
6	H	0.176	0.102	0.133
7	H	0.164	0.088	0.118
8	H	0.164	0.088	0.118
9	H	0.143	0.028	0.043

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

	x	y	z	Total
	-0.387	0.474	0.000	0.612
CHELPG	-0.354	0.447	0.000	0.570
AIM
ESP	-0.374	0.452	0.000	0.587

Electric Quadrupole moment
Quadrupole components in D Å

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>	91.948
(<r²>)^1/2	9.589

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-208.987708
Energy at 298.15K	-208.982508
HF Energy	-209.130694
Nuclear repulsion energy	119.415437

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3613	61.04
2	A'	3184	3058	10.02
3	A'	3165	3039	9.05
4	A'	3050	2929	13.71
5	A'	1752	1683	7.04
6	A'	1509	1449	13.93
7	A'	1431	1374	14.98
8	A'	1403	1347	35.37
9	A'	1359	1305	43.73
10	A'	1156	1110	10.35
11	A'	941	903	127.70
12	A'	919	882	13.74
13	A'	678	652	12.48
14	A'	309	297	1.37
15	A"	3096	2973	15.85
16	A"	1516	1456	9.65
17	A"	1076	1033	0.12
18	A"	866	831	11.43
19	A"	502	482	36.32
20	A"	384	368	93.36
21	A"	7i	7i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 16025.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15388.9 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/6-31G*

A	B	C
0.59552	0.20940	0.15952

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.489	0.000
C2	0.000	0.862	0.000
N3	1.020	0.090	0.000
O4	0.659	-1.273	0.000
H5	1.526	-1.706	0.000
H6	-1.585	-0.593	0.000
H7	-1.951	0.911	0.882
H8	-1.951	0.911	-0.882
H9	0.267	1.919	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4996	2.5041	2.7500	3.7003	1.0902	1.0974	1.0974	2.2359
C2	1.4996		1.2788	2.2344	2.9875	2.1519	2.1420	2.1420	1.0899
N3	2.5041	1.2788		1.4103	1.8665	2.6932	3.2060	3.2060	1.9775
O4	2.7500	2.2344	1.4103		0.9696	2.3451	3.5159	3.5159	3.2158
H5	3.7003	2.9875	1.8665	0.9696		3.3049	4.4409	4.4409	3.8376
H6	1.0902	2.1519	2.6932	2.3451	3.3049		1.7813	1.7813	3.1207
H7	1.0974	2.1420	3.2060	3.5159	4.4409	1.7813		1.7633	2.5909
H8	1.0974	2.1420	3.2060	3.5159	4.4409	1.7813	1.7633		2.5909
H9	2.2359	1.0899	1.9775	3.2158	3.8376	3.1207	2.5909	2.5909

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.552	C1	C2	H9	117.841
C2	C1	H6	111.548	C2	C1	H7	110.069
C2	C1	H8	110.069	C2	N3	O4	113.620
N3	C2	H9	113.608	N3	O4	H5	102.589
H6	C1	H7	109.028	H6	C1	H8	109.028
H7	C1	H8	106.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	0.076
3	N	-0.157
4	O	-0.515
5	H	0.417
6	H	0.196
7	H	0.167
8	H	0.167
9	H	0.152

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

	x	y	z	Total
	-0.588	0.181	0.000	0.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	79.220
(<r²>)^1/2	8.901

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: G3B3

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: G3B3

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)