CCCBDB calculation results Page

using model chemistry: B3PW91/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-209.132033
Energy at 298.15K	-209.137984
HF Energy	-209.132033
Nuclear repulsion energy	120.052692

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3715	92.96
2	A'	3175	3062	6.69
3	A'	3154	3042	5.10
4	A'	3044	2935	11.14
5	A'	1748	1686	9.79
6	A'	1476	1423	18.69
7	A'	1402	1352	19.05
8	A'	1375	1326	24.09
9	A'	1345	1297	53.35
10	A'	1144	1103	9.09
11	A'	941	907	152.40
12	A'	919	886	3.92
13	A'	681	657	11.30
14	A'	306	296	1.53
15	A"	3097	2987	10.64
16	A"	1482	1429	12.93
17	A"	1063	1025	0.72
18	A"	870	839	15.37
19	A"	511	493	43.16
20	A"	399	384	94.68
21	A"	26	26	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16005.2 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15433.8 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 B3PW91/TZVP

A	B	C
0.60549	0.21066	0.16093

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.493	0.000
C2	0.000	0.857	0.000
N3	1.010	0.085	0.000
O4	0.659	-1.269	0.000
H5	1.518	-1.701	0.000
H6	-1.587	-0.585	0.000
H7	-1.938	0.918	0.879
H8	-1.938	0.918	-0.879
H9	0.275	1.909	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4902	2.4885	2.7441	3.6870	1.0875	1.0941	1.0941	2.2283
C2	1.4902		1.2708	2.2256	2.9745	2.1443	2.1291	2.1291	1.0876
N3	2.4885	1.2708		1.3992	1.8574	2.6821	3.1872	3.1872	1.9659
O4	2.7441	2.2256	1.3992		0.9619	2.3475	3.5075	3.5075	3.2010
H5	3.6870	2.9745	1.8574	0.9619		3.2995	4.4251	4.4251	3.8179
H6	1.0875	2.1443	2.6821	2.3475	3.2995		1.7770	1.7770	3.1129
H7	1.0941	2.1291	3.1872	3.5075	4.4251	1.7770		1.7579	2.5795
H8	1.0941	2.1291	3.1872	3.5075	4.4251	1.7770	1.7579		2.5795
H9	2.2283	1.0876	1.9659	3.2010	3.8179	3.1129	2.5795	2.5795

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.490	C1	C2	H9	118.806
C2	C1	H6	111.634	C2	C1	H7	110.004
C2	C1	H8	110.004	C2	N3	O4	112.840
N3	C2	H9	112.704	N3	O4	H5	102.153
H6	C1	H7	109.083	H6	C1	H8	109.083
H7	C1	H8	106.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.369
2	C	-0.120
3	N	-0.055
4	O	-0.319
5	H	0.291
6	H	0.168
7	H	0.134
8	H	0.134
9	H	0.136

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

	x	y	z	Total
	-0.741	0.228	0.000	0.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.037	-4.030	0.000
y	-4.030	-21.229	0.000
z	0.000	0.000	-25.227

Traceless
	x	y	z
x	0.191	-4.030	0.000
y	-4.030	2.903	0.000
z	0.000	0.000	-3.094

Polar
3z²-r²	-6.188
x²-y²	-1.808
xy	-4.030
xz	0.000
yz	0.000

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

	x	y	z
x	6.199	-1.264	0.000
y	-1.264	6.287	0.000
z	0.000	0.000	3.812

<r²> (average value of r²) Å²

<r²>	78.930
(<r²>)^1/2	8.884

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B3PW91/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)