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/cc-pVTZ

	hartrees
Energy at 0K	-209.136052
Energy at 298.15K	-209.142106
Nuclear repulsion energy	117.741304

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3704	92.12
2	A	3139	3019	11.45
3	A	3092	2974	15.01
4	A	3032	2915	17.83
5	A	1743	1676	0.85
6	A	1475	1419	12.37
7	A	1443	1387	9.30
8	A	1394	1340	22.25
9	A	1288	1239	52.55
10	A	1153	1109	3.77
11	A	1027	988	158.49
12	A	915	880	10.47
13	A	569	547	13.77
14	A	325	313	3.34
15	A	3085	2966	13.16
16	A	1470	1414	8.54
17	A	1076	1035	1.09
18	A	915	880	9.28
19	A	418	402	127.66
20	A	290	279	0.37
21	A	206	198	0.31

Unscaled Zero Point Vibrational Energy (zpe) 15953.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15340.7 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/cc-pVTZ

A	B	C
1.55958	0.14245	0.13375

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.290	1.301	0.000
C2	0.000	0.562	0.000
N3	0.008	-0.705	0.000
O4	1.306	-1.212	0.000
H5	1.161	-2.162	0.000
H6	-2.128	0.604	0.000
H7	-1.366	1.947	0.879
H8	-1.366	1.947	-0.879
H9	0.940	1.116	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4866	2.3890	3.6131	4.2424	1.0889	1.0934	1.0934	2.2383
C2	1.4866		1.2676	2.2033	2.9614	2.1279	2.1343	2.1343	1.0913
N3	2.3890	1.2676		1.3938	1.8581	2.5046	3.1134	3.1134	2.0463
O4	3.6131	2.2033	1.3938		0.9607	3.8843	4.2299	4.2299	2.3569
H5	4.2424	2.9614	1.8581	0.9607		4.2973	4.9032	4.9032	3.2855
H6	1.0889	2.1279	2.5046	3.8843	4.2973		1.7762	1.7762	3.1103
H7	1.0934	2.1343	3.1134	4.2299	4.9032	1.7762		1.7571	2.6042
H8	1.0934	2.1343	3.1134	4.2299	4.9032	1.7762	1.7571		2.6042
H9	2.2383	1.0913	2.0463	2.3569	3.2855	3.1103	2.6042	2.6042

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.116	C1	C2	H9	119.732
C2	C1	H6	110.476	C2	C1	H7	110.716
C2	C1	H8	110.716	C2	N3	O4	111.675
N3	C2	H9	120.152	N3	O4	H5	102.661
H6	C1	H7	108.954	H6	C1	H8	108.954
H7	C1	H8	106.931

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.023
3	N	-0.068
4	O	-0.243
5	H	0.213
6	H	0.101
7	H	0.093
8	H	0.093
9	H	0.071

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

	x	y	z	Total
	-0.336	0.566	0.000	0.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.134	-2.093	0.000
y	-2.093	-18.697	0.000
z	0.000	0.000	-25.010

Traceless
	x	y	z
x	-3.280	-2.093	0.000
y	-2.093	6.375	0.000
z	0.000	0.000	-3.095

Polar
3z²-r²	-6.189
x²-y²	-6.437
xy	-2.093
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>	91.150
(<r²>)^1/2	9.547

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-209.135317
Energy at 298.15K	-209.141295
HF Energy	-209.135317
Nuclear repulsion energy	120.202465

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3709	92.92
2	A'	3169	3048	7.20
3	A'	3148	3027	5.55
4	A'	3039	2923	11.63
5	A'	1748	1680	7.92
6	A'	1473	1416	18.81
7	A'	1398	1345	23.41
8	A'	1380	1327	29.38
9	A'	1340	1289	38.69
10	A'	1144	1100	10.09
11	A'	950	914	151.16
12	A'	920	885	0.15
13	A'	678	652	12.58
14	A'	309	297	1.34
15	A"	3090	2971	10.66
16	A"	1478	1421	9.24
17	A"	1060	1019	0.58
18	A"	866	833	14.48
19	A"	512	493	36.98
20	A"	401	386	78.30
21	A"	35	34	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15998.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15384.3 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/cc-pVTZ

A	B	C
0.60730	0.21111	0.16131

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.491	0.000
C2	0.000	0.856	0.000
N3	1.009	0.084	0.000
O4	0.659	-1.266	0.000
H5	1.517	-1.698	0.000
H6	-1.585	-0.586	0.000
H7	-1.938	0.916	0.878
H8	-1.938	0.916	-0.878
H9	0.273	1.908	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4895	2.4867	2.7404	3.6820	1.0863	1.0931	1.0931	2.2264
C2	1.4895		1.2705	2.2222	2.9704	2.1427	2.1287	2.1287	1.0866
N3	2.4867	1.2705		1.3950	1.8530	2.6791	3.1859	3.1859	1.9663
O4	2.7404	2.2222	1.3950		0.9603	2.3445	3.5039	3.5039	3.1972
H5	3.6820	2.9704	1.8530	0.9603		3.2947	4.4203	4.4203	3.8139
H6	1.0863	2.1427	2.6791	2.3445	3.2947		1.7751	1.7751	3.1100
H7	1.0931	2.1287	3.1859	3.5039	4.4203	1.7751		1.7551	2.5781
H8	1.0931	2.1287	3.1859	3.5039	4.4203	1.7751	1.7551		2.5781
H9	2.2264	1.0866	1.9663	3.1972	3.8139	3.1100	2.5781	2.5781

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.398	C1	C2	H9	118.766
C2	C1	H6	111.632	C2	C1	H7	110.073
C2	C1	H8	110.073	C2	N3	O4	112.874
N3	C2	H9	112.836	N3	O4	H5	102.179
H6	C1	H7	109.071	H6	C1	H8	109.071
H7	C1	H8	106.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	C	-0.073
3	N	-0.071
4	O	-0.241
5	H	0.212
6	H	0.113
7	H	0.099
8	H	0.099
9	H	0.121

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

	x	y	z	Total
	-0.720	0.163	0.000	0.738
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.890	-3.850	0.000
y	-3.850	-21.088	0.000
z	0.000	0.000	-25.030

Traceless
	x	y	z
x	0.169	-3.850	0.000
y	-3.850	2.871	0.000
z	0.000	0.000	-3.041

Polar
3z²-r²	-6.081
x²-y²	-1.801
xy	-3.850
xz	0.000
yz	0.000

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

	x	y	z
x	6.282	-1.185	0.000
y	-1.185	6.343	0.000
z	0.000	0.000	3.821

<r²> (average value of r²) Å²

<r²>	78.684
(<r²>)^1/2	8.870

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)