CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-40.125091
Energy at 298.15K	-40.131001
Nuclear repulsion energy	65.317637

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3671	58.57
2	A	3147	3039	26.56
3	A	3096	2989	18.31
4	A	3043	2938	26.93
5	A	1713	1654	1.94
6	A	1482	1431	10.74
7	A	1435	1386	6.29
8	A	1390	1342	27.36
9	A	1270	1227	48.27
10	A	1139	1100	4.63
11	A	1001	967	136.57
12	A	899	868	15.29
13	A	551	532	15.72
14	A	316	306	2.68
15	A	3096	2990	32.13
16	A	1478	1428	12.74
17	A	1063	1027	1.75
18	A	898	868	17.85
19	A	393	380	150.25
20	A	277	267	1.14
21	A	189	183	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15838.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15295.1 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 B3LYP/CEP-31G*

A	B	C
1.48930	0.13784	0.12926

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	1.313	0.000
C2	0.000	0.562	0.000
N3	0.003	-0.729	0.000
O4	1.345	-1.220	0.000
H5	1.205	-2.184	0.000
H6	-2.162	0.601	0.000
H7	-1.397	1.963	0.891
H8	-1.397	1.963	-0.891
H9	0.950	1.122	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5196	2.4337	3.6770	4.3137	1.1013	1.1056	1.1056	2.2795
C2	1.5196		1.2912	2.2324	2.9989	2.1620	2.1692	2.1692	1.1026
N3	2.4337	1.2912		1.4282	1.8869	2.5407	3.1620	3.1620	2.0787
O4	3.6770	2.2324	1.4282		0.9743	3.9507	4.2936	4.2936	2.3744
H5	4.3137	2.9989	1.8869	0.9743		4.3689	4.9754	4.9754	3.3154
H6	1.1013	2.1620	2.5407	3.9507	4.3689		1.7985	1.7985	3.1551
H7	1.1056	2.1692	3.1620	4.2936	4.9754	1.7985		1.7825	2.6473
H8	1.1056	2.1692	3.1620	4.2936	4.9754	1.7985	1.7825		2.6473
H9	2.2795	1.1026	2.0787	2.3744	3.3154	3.1551	2.6473	2.6473

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.743	C1	C2	H9	119.921
C2	C1	H6	110.135	C2	C1	H7	110.450
C2	C1	H8	110.450	C2	N3	O4	110.251
N3	C2	H9	120.336	N3	O4	H5	101.849
H6	C1	H7	109.157	H6	C1	H8	109.157
H7	C1	H8	107.433

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.340
2	C	-0.457
3	N	0.113
4	O	-0.422
5	H	0.382
6	H	0.178
7	H	0.151
8	H	0.151
9	H	0.245

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

	x	y	z	Total
	-0.462	0.799	0.000	0.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.081	-2.047	0.000
y	-2.047	-18.208	0.000
z	0.000	0.000	-24.921

Traceless
	x	y	z
x	-3.516	-2.047	0.000
y	-2.047	6.794	0.000
z	0.000	0.000	-3.277

Polar
3z²-r²	-6.555
x²-y²	-6.873
xy	-2.047
xz	0.000
yz	0.000

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

	x	y	z
x	5.228	-1.622	0.000
y	-1.622	6.830	0.000
z	0.000	0.000	3.070

<r²> (average value of r²) Å²

<r²>	78.381
(<r²>)^1/2	8.853

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-40.125799
Energy at 298.15K
HF Energy	-40.125799
Nuclear repulsion energy	66.752986

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3676	62.82
2	A'	3180	3071	13.53
3	A'	3149	3041	11.27
4	A'	3050	2945	19.12
5	A'	1727	1668	11.56
6	A'	1479	1428	17.21
7	A'	1403	1355	13.64
8	A'	1363	1316	43.05
9	A'	1331	1285	36.91
10	A'	1133	1094	8.96
11	A'	928	896	139.29
12	A'	903	872	6.67
13	A'	660	637	10.74
14	A'	303	293	1.54
15	A"	3100	2994	28.41
16	A"	1487	1436	14.41
17	A"	1052	1016	1.22
18	A"	854	824	20.78
19	A"	488	471	35.21
20	A"	385	371	103.99
21	A"	41i	40i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15869.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15324.9 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/CEP-31G*

A	B	C
0.58028	0.20511	0.15603

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	0.490	0.000
C2	0.000	0.871	0.000
N3	1.034	0.095	0.000
O4	0.666	-1.285	0.000
H5	1.539	-1.717	0.000
H6	-1.603	-0.600	0.000
H7	-1.970	0.918	0.890
H8	-1.970	0.918	-0.890
H9	0.273	1.934	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5220	2.5386	2.7797	3.7344	1.0977	1.1055	1.1055	2.2666
C2	1.5220		1.2932	2.2561	3.0111	2.1761	2.1622	2.1622	1.0980
N3	2.5386	1.2932		1.4274	1.8807	2.7276	3.2395	3.2395	1.9911
O4	2.7797	2.2561	1.4274		0.9741	2.3706	3.5485	3.5485	3.2429
H5	3.7344	3.0111	1.8807	0.9741		3.3351	4.4775	4.4775	3.8648
H6	1.0977	2.1761	2.7276	2.3706	3.3351		1.7975	1.7975	3.1537
H7	1.1055	2.1622	3.2395	3.5485	4.4775	1.7975		1.7804	2.6186
H8	1.1055	2.1622	3.2395	3.5485	4.4775	1.7975	1.7804		2.6186
H9	2.2666	1.0980	1.9911	3.2429	3.8648	3.1537	2.6186	2.6186

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.601	C1	C2	H9	118.905
C2	C1	H6	111.302	C2	C1	H7	109.741
C2	C1	H8	109.741	C2	N3	O4	111.957
N3	C2	H9	112.495	N3	O4	H5	101.423
H6	C1	H7	109.347	H6	C1	H8	109.347
H7	C1	H8	107.273

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.407
2	C	-0.497
3	N	0.176
4	O	-0.438
5	H	0.389
6	H	0.212
7	H	0.156
8	H	0.156
9	H	0.253

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

	x	y	z	Total
	-0.763	0.368	0.000	0.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.598	-4.081	0.000
y	-4.081	-20.760	0.000
z	0.000	0.000	-25.019

Traceless
	x	y	z
x	0.291	-4.081	0.000
y	-4.081	3.048	0.000
z	0.000	0.000	-3.340

Polar
3z²-r²	-6.680
x²-y²	-1.838
xy	-4.081
xz	0.000
yz	0.000

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

	x	y	z
x	5.870	-1.291	0.000
y	-1.291	5.941	0.000
z	0.000	0.000	3.157

<r²> (average value of r²) Å²

<r²>	67.965
(<r²>)^1/2	8.244

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)