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 B3PW91/6-31G*

	hartrees
Energy at 0K	-209.051497
Energy at 298.15K	-209.057532
Nuclear repulsion energy	117.347487

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3630	70.90
2	A	3166	3029	13.03
3	A	3127	2991	15.42
4	A	3052	2920	19.82
5	A	1758	1682	0.88
6	A	1508	1443	10.15
7	A	1470	1406	14.02
8	A	1421	1360	26.16
9	A	1308	1251	51.54
10	A	1165	1114	5.32
11	A	1045	1000	152.48
12	A	928	888	7.91
13	A	569	544	13.71
14	A	324	310	2.97
15	A	3111	2976	16.16
16	A	1502	1437	9.60
17	A	1084	1037	0.27
18	A	917	877	11.06
19	A	425	406	145.57
20	A	288	275	0.96
21	A	207	198	0.31

Unscaled Zero Point Vibrational Energy (zpe) 16083.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15387.0 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 B3PW91/6-31G*

A	B	C
1.53850	0.14183	0.13308

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.298	1.299	0.000
C2	0.000	0.564	0.000
N3	0.009	-0.711	0.000
O4	1.314	-1.207	0.000
H5	1.172	-2.164	0.000
H6	-2.134	0.595	0.000
H7	-1.381	1.947	0.882
H8	-1.381	1.947	-0.882
H9	0.940	1.124	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4920	2.3980	3.6201	4.2542	1.0931	1.0975	1.0975	2.2453
C2	1.4920		1.2754	2.2054	2.9695	2.1344	2.1439	2.1439	1.0942
N3	2.3980	1.2754		1.3962	1.8612	2.5097	3.1264	3.1264	2.0581
O4	3.6201	2.2054	1.3962		0.9679	3.8906	4.2410	4.2410	2.3609
H5	4.2542	2.9695	1.8612	0.9679		4.3061	4.9189	4.9189	3.2966
H6	1.0931	2.1344	2.5097	3.8906	4.3061		1.7816	1.7816	3.1196
H7	1.0975	2.1439	3.1264	4.2410	4.9189	1.7816		1.7644	2.6156
H8	1.0975	2.1439	3.1264	4.2410	4.9189	1.7816	1.7644		2.6156
H9	2.2453	1.0942	2.0581	2.3609	3.2966	3.1196	2.6156	2.6156

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.913	C1	C2	H9	119.705
C2	C1	H6	110.362	C2	C1	H7	110.860
C2	C1	H8	110.860	C2	N3	O4	111.195
N3	C2	H9	120.382	N3	O4	H5	102.350
H6	C1	H7	108.833	H6	C1	H8	108.833
H7	C1	H8	106.999

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.605	-0.496
2	C	0.592	0.376
3	N	-0.782	-0.356
4	O	-0.501	-0.433
5	H	0.210	0.434
6	H	0.163	0.151
7	H	0.212	0.136
8	H	0.360	0.136
9	H	0.352	0.052

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

	x	y	z	Total
	-0.348	0.425	0.000	0.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.807	-2.180	0.000
y	-2.180	-18.134	0.000
z	0.000	0.000	-24.744

Traceless
	x	y	z
x	-3.368	-2.180	0.000
y	-2.180	6.641	0.000
z	0.000	0.000	-3.273

Polar
3z²-r²	-6.546
x²-y²	-6.673
xy	-2.180
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>	91.315
(<r²>)^1/2	9.556

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-209.050953
Energy at 298.15K
HF Energy	-209.050953
Nuclear repulsion energy	119.836987

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3635	72.24
2	A'	3197	3059	9.29
3	A'	3179	3042	8.03
4	A'	3059	2927	12.75
5	A'	1766	1689	6.76
6	A'	1504	1439	17.49
7	A'	1427	1365	24.74
8	A'	1407	1346	35.49
9	A'	1360	1301	39.14
10	A'	1157	1107	9.46
11	A'	969	927	146.70
12	A'	931	891	0.66
13	A'	683	653	12.05
14	A'	307	294	1.43
15	A"	3115	2981	13.06
16	A"	1510	1444	11.28
17	A"	1070	1023	0.08
18	A"	866	828	14.09
19	A"	509	487	40.29
20	A"	392	375	93.05
21	A"	12i	11i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16098.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15401.1 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 B3PW91/6-31G*

A	B	C
0.60243	0.21037	0.16058

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.490	0.000
C2	0.000	0.859	0.000
N3	1.016	0.084	0.000
O4	0.658	-1.266	0.000
H5	1.522	-1.702	0.000
H6	-1.583	-0.592	0.000
H7	-1.947	0.912	0.881
H8	-1.947	0.912	-0.881
H9	0.272	1.915	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4947	2.4975	2.7423	3.6913	1.0905	1.0972	1.0972	2.2333
C2	1.4947		1.2778	2.2247	2.9789	2.1475	2.1383	2.1383	1.0898
N3	2.4975	1.2778		1.3967	1.8560	2.6852	3.2005	3.2005	1.9760
O4	2.7423	2.2247	1.3967		0.9676	2.3398	3.5082	3.5082	3.2039
H5	3.6913	2.9789	1.8560	0.9676		3.2969	4.4320	4.4320	3.8262
H6	1.0905	2.1475	2.6852	2.3398	3.2969		1.7810	1.7810	3.1181
H7	1.0972	2.1383	3.2005	3.5082	4.4320	1.7810		1.7630	2.5897
H8	1.0972	2.1383	3.2005	3.5082	4.4320	1.7810	1.7630		2.5897
H9	2.2333	1.0898	1.9760	3.2039	3.8262	3.1181	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	128.357	C1	C2	H9	118.731
C2	C1	H6	111.378	C2	C1	H7	110.228
C2	C1	H8	110.228	C2	N3	O4	112.494
N3	C2	H9	112.912	N3	O4	H5	101.907
H6	C1	H7	108.992	H6	C1	H8	108.992
H7	C1	H8	106.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.576
2	C	0.049
3	N	-0.159
4	O	-0.522
5	H	0.430
6	H	0.220
7	H	0.190
8	H	0.190
9	H	0.178

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

	x	y	z	Total
	-0.575	0.122	0.000	0.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.341	-3.929	0.000
y	-3.929	-20.676	0.000
z	0.000	0.000	-24.761

Traceless
	x	y	z
x	0.377	-3.929	0.000
y	-3.929	2.875	0.000
z	0.000	0.000	-3.252

Polar
3z²-r²	-6.505
x²-y²	-1.666
xy	-3.929
xz	0.000
yz	0.000

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

	x	y	z
x	5.545	-1.267	0.000
y	-1.267	5.760	0.000
z	0.000	0.000	2.967

<r²> (average value of r²) Å²

<r²>	78.735
(<r²>)^1/2	8.873

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)