CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/3-21G

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 B3LYPultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-207.976266
Energy at 298.15K	-207.982145
HF Energy	-207.976266
Nuclear repulsion energy	117.951133

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3366	18.62
2	A'	3188	3076	3.34
3	A'	3154	3044	11.97
4	A'	3051	2944	10.06
5	A'	1682	1623	3.28
6	A'	1537	1483	14.85
7	A'	1447	1396	22.50
8	A'	1379	1331	0.56
9	A'	1333	1287	69.86
10	A'	1153	1113	17.57
11	A'	923	891	59.49
12	A'	884	853	41.61
13	A'	662	639	12.99
14	A'	313	302	2.17
15	A"	3093	2985	12.27
16	A"	1562	1507	14.57
17	A"	1107	1068	0.02
18	A"	876	846	15.80
19	A"	483	466	20.29
20	A"	341	329	124.35
21	A"	37	35	1.22

Unscaled Zero Point Vibrational Energy (zpe) 15847.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15291.2 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 B3LYPultrafine/3-21G

A	B	C
0.55655	0.21113	0.15758

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.474	0.000
C2	0.000	0.886	0.000
N3	1.038	0.128	0.000
O4	0.634	-1.301	0.000
H5	1.530	-1.735	0.000
H6	-1.519	-0.613	0.000
H7	-1.954	0.877	0.885
H8	-1.954	0.877	-0.885
H9	0.231	1.949	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5029	2.5075	2.7338	3.7053	1.0891	1.0971	1.0971	2.2327
C2	1.5029		1.2857	2.2774	3.0346	2.1336	2.1446	2.1446	1.0876
N3	2.5075	1.2857		1.4853	1.9262	2.6618	3.2085	3.2085	1.9922
O4	2.7338	2.2774	1.4853		0.9955	2.2597	3.4958	3.4958	3.2752
H5	3.7053	3.0346	1.9262	0.9955		3.2484	4.4426	4.4426	3.9059
H6	1.0891	2.1336	2.6618	2.2597	3.2484		1.7862	1.7862	3.1020
H7	1.0971	2.1446	3.2085	3.4958	4.4426	1.7862		1.7698	2.5892
H8	1.0971	2.1446	3.2085	3.4958	4.4426	1.7862	1.7698		2.5892
H9	2.2327	1.0876	1.9922	3.2752	3.9059	3.1020	2.5892	2.5892

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.934	C1	C2	H9	118.171
C2	C1	H6	109.778	C2	C1	H7	110.171
C2	C1	H8	110.171	C2	N3	O4	110.341
N3	C2	H9	113.894	N3	O4	H5	99.991
H6	C1	H7	109.580	H6	C1	H8	109.580
H7	C1	H8	107.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.632
2	C	0.077
3	N	-0.247
4	O	-0.444
5	H	0.365
6	H	0.243
7	H	0.211
8	H	0.211
9	H	0.216

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

	x	y	z	Total
	-0.502	0.270	0.000	0.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.527	-3.919	0.000
y	-3.919	-20.792	0.000
z	0.000	0.000	-24.825

Traceless
	x	y	z
x	0.281	-3.919	0.000
y	-3.919	2.884	0.000
z	0.000	0.000	-3.165

Polar
3z²-r²	-6.331
x²-y²	-1.735
xy	-3.919
xz	0.000
yz	0.000

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

	x	y	z
x	5.212	-1.385	0.000
y	-1.385	5.668	0.000
z	0.000	0.000	2.433

<r²> (average value of r²) Å²

<r²>	79.817
(<r²>)^1/2	8.934

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)