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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-208.907812
Energy at 298.15K	-208.913820
HF Energy	-208.707296
Nuclear repulsion energy	116.950728

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3587	69.02
2	A'	3187	3025	13.56
3	A'	3157	2996	11.31
4	A'	3080	2923	18.07
5	A'	1738	1649	1.09
6	A'	1533	1455	7.67
7	A'	1478	1403	7.10
8	A'	1440	1367	25.68
9	A'	1312	1245	56.16
10	A'	1175	1116	4.89
11	A'	1022	970	116.01
12	A'	922	876	22.74
13	A'	567	538	15.24
14	A'	326	309	2.45
15	A"	3138	2979	16.93
16	A"	1529	1451	8.20
17	A"	1102	1046	0.37
18	A"	921	874	9.88
19	A"	402	381	143.96
20	A"	285	270	2.83
21	A"	204	193	0.22

Unscaled Zero Point Vibrational Energy (zpe) 16146.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15326.6 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 B2PLYP/6-31G*

A	B	C
1.52308	0.14106	0.13228

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	1.308	0.000
C2	0.000	0.568	0.000
N3	0.013	-0.709	0.000
O4	1.313	-1.219	0.000
H5	1.169	-2.176	0.000
H6	-2.134	0.603	0.000
H7	-1.379	1.952	0.882
H8	-1.379	1.952	-0.882
H9	0.935	1.134	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4969	2.4069	3.6363	4.2702	1.0911	1.0949	1.0949	2.2433
C2	1.4969		1.2768	2.2179	2.9821	2.1346	2.1438	2.1438	1.0933
N3	2.4069	1.2768		1.3974	1.8675	2.5161	3.1297	3.1297	2.0610
O4	3.6363	2.2179	1.3974		0.9674	3.8998	4.2526	4.2526	2.3834
H5	4.2702	2.9821	1.8675	0.9674		4.3164	4.9301	4.9301	3.3179
H6	1.0911	2.1346	2.5161	3.8998	4.3164		1.7795	1.7795	3.1152
H7	1.0949	2.1438	3.1297	4.2526	4.9301	1.7795		1.7640	2.6085
H8	1.0949	2.1438	3.1297	4.2526	4.9301	1.7795	1.7640		2.6085
H9	2.2433	1.0933	2.0610	2.3834	3.3179	3.1152	2.6085	2.6085

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.193	C1	C2	H9	119.188
C2	C1	H6	110.150	C2	C1	H7	110.660
C2	C1	H8	110.660	C2	N3	O4	111.984
N3	C2	H9	120.619	N3	O4	H5	102.804
H6	C1	H7	108.984	H6	C1	H8	108.984
H7	C1	H8	107.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.511
2	C	0.089
3	N	-0.156
4	O	-0.529
5	H	0.425
6	H	0.184
7	H	0.171
8	H	0.171
9	H	0.157

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

	x	y	z	Total
	-0.401	0.495	0.000	0.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.232	-2.063	0.000
y	-2.063	-18.487	0.000
z	0.000	0.000	-24.927

Traceless
	x	y	z
x	-3.525	-2.063	0.000
y	-2.063	6.593	0.000
z	0.000	0.000	-3.068

Polar
3z²-r²	-6.136
x²-y²	-6.745
xy	-2.063
xz	0.000
yz	0.000

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

	x	y	z
x	4.976	-1.332	0.000
y	-1.332	6.598	0.000
z	0.000	0.000	2.936

<r²> (average value of r²) Å²

<r²>	91.910
(<r²>)^1/2	9.587

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-208.907206
Energy at 298.15K
HF Energy	-208.706388
Nuclear repulsion energy	119.466045

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3588	70.48
2	A'	3220	3056	8.79
3	A'	3204	3041	7.48
4	A'	3086	2929	12.56
5	A'	1745	1656	5.19
6	A'	1529	1452	12.87
7	A'	1450	1376	14.04
8	A'	1410	1339	31.71
9	A'	1366	1297	48.44
10	A'	1170	1111	10.14
11	A'	947	899	88.93
12	A'	923	876	41.40
13	A'	679	645	13.17
14	A'	315	299	1.47
15	A"	3141	2981	14.25
16	A"	1537	1459	9.85
17	A"	1090	1035	0.22
18	A"	872	827	12.03
19	A"	499	474	37.31
20	A"	382	362	97.25
21	A"	51i	48i	0.19

Unscaled Zero Point Vibrational Energy (zpe) 16146.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15326.0 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 B2PLYP/6-31G*

A	B	C
0.59255	0.21056	0.15997

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.487	0.000
C2	0.000	0.865	0.000
N3	1.023	0.092	0.000
O4	0.652	-1.272	0.000
H5	1.518	-1.707	0.000
H6	-1.573	-0.595	0.000
H7	-1.947	0.905	0.881
H8	-1.947	0.905	-0.881
H9	0.267	1.919	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4976	2.5029	2.7400	3.6901	1.0882	1.0948	1.0948	2.2353
C2	1.4976		1.2821	2.2342	2.9868	2.1461	2.1374	2.1374	1.0875
N3	2.5029	1.2821		1.4129	1.8658	2.6852	3.2024	3.2024	1.9776
O4	2.7400	2.2342	1.4129		0.9692	2.3266	3.5028	3.5028	3.2142
H5	3.6901	2.9868	1.8658	0.9692		3.2859	4.4278	4.4278	3.8361
H6	1.0882	2.1461	2.6852	2.3266	3.2859		1.7784	1.7784	3.1153
H7	1.0948	2.1374	3.2024	3.5028	4.4278	1.7784		1.7617	2.5897
H8	1.0948	2.1374	3.2024	3.5028	4.4278	1.7784	1.7617		2.5897
H9	2.2353	1.0875	1.9776	3.2142	3.8361	3.1153	2.5897	2.5897

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.269	C1	C2	H9	118.842
C2	C1	H6	111.203	C2	C1	H7	110.102
C2	C1	H8	110.102	C2	N3	O4	111.904
N3	C2	H9	112.890	N3	O4	H5	101.488
H6	C1	H7	109.101	H6	C1	H8	109.101
H7	C1	H8	107.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	0.060
3	N	-0.148
4	O	-0.533
5	H	0.428
6	H	0.205
7	H	0.173
8	H	0.173
9	H	0.165

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

	x	y	z	Total
	-0.575	0.214	0.000	0.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.720	-3.874	0.000
y	-3.874	-20.998	0.000
z	0.000	0.000	-24.948

Traceless
	x	y	z
x	0.253	-3.874	0.000
y	-3.874	2.836	0.000
z	0.000	0.000	-3.089

Polar
3z²-r²	-6.178
x²-y²	-1.722
xy	-3.874
xz	0.000
yz	0.000

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

	x	y	z
x	5.430	-1.239	0.000
y	-1.239	5.734	0.000
z	0.000	0.000	2.929

<r²> (average value of r²) Å²

<r²>	79.100
(<r²>)^1/2	8.894

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)