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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-209.058527
Energy at 298.15K	-209.064597
Nuclear repulsion energy	117.710316

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3681	98.78
2	A	3170	3047	8.98
3	A	3110	2989	15.74
4	A	3050	2932	20.35
5	A	1766	1698	0.73
6	A	1454	1397	15.59
7	A	1435	1379	7.44
8	A	1373	1320	23.97
9	A	1276	1226	50.16
10	A	1151	1106	3.15
11	A	1048	1007	160.61
12	A	916	880	6.07
13	A	568	546	12.72
14	A	319	307	3.02
15	A	3118	2997	12.62
16	A	1444	1388	8.47
17	A	1061	1020	0.48
18	A	908	873	8.74
19	A	430	413	127.53
20	A	292	280	0.67
21	A	219	211	0.65

Unscaled Zero Point Vibrational Energy (zpe) 15968.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15348.5 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 B1B95/cc-pVDZ

A	B	C
1.53940	0.14299	0.13412

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.292	1.296	0.000
C2	0.000	0.561	0.000
N3	0.008	-0.712	0.000
O4	1.306	-1.201	0.000
H5	1.167	-2.156	0.000
H6	-2.130	0.589	0.000
H7	-1.373	1.947	0.884
H8	-1.373	1.947	-0.884
H9	0.949	1.117	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4862	2.3924	3.6037	4.2381	1.0965	1.1006	1.1006	2.2478
C2	1.4862		1.2733	2.1937	2.9570	2.1298	2.1415	2.1415	1.0995
N3	2.3924	1.2733		1.3869	1.8511	2.5029	3.1239	3.1239	2.0562
O4	3.6037	2.1937	1.3869		0.9648	3.8744	4.2272	4.2272	2.3450
H5	4.2381	2.9570	1.8511	0.9648		4.2898	4.9054	4.9054	3.2796
H6	1.0965	2.1298	2.5029	3.8744	4.2898		1.7881	1.7881	3.1234
H7	1.1006	2.1415	3.1239	4.2272	4.9054	1.7881		1.7684	2.6196
H8	1.1006	2.1415	3.1239	4.2272	4.9054	1.7881	1.7684		2.6196
H9	2.2478	1.0995	2.0562	2.3450	3.2796	3.1234	2.6196	2.6196

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.025	C1	C2	H9	120.023
C2	C1	H6	110.197	C2	C1	H7	110.883
C2	C1	H8	110.883	C2	N3	O4	111.034
N3	C2	H9	119.952	N3	O4	H5	102.349
H6	C1	H7	108.945	H6	C1	H8	108.945
H7	C1	H8	106.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	0.003
3	N	-0.110
4	O	-0.184
5	H	0.163
6	H	0.044
7	H	0.051
8	H	0.051
9	H	0.003

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

	x	y	z	Total
	-0.308	0.354	0.000	0.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.906	-2.145	0.000
y	-2.145	-18.420	0.000
z	0.000	0.000	-24.677

Traceless
	x	y	z
x	-3.358	-2.145	0.000
y	-2.145	6.372	0.000
z	0.000	0.000	-3.014

Polar
3z²-r²	-6.028
x²-y²	-6.486
xy	-2.145
xz	0.000
yz	0.000

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

	x	y	z
x	5.322	-1.394	0.000
y	-1.394	6.821	0.000
z	0.000	0.000	3.134

<r²> (average value of r²) Å²

<r²>	90.834
(<r²>)^1/2	9.531

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-209.055129
Energy at 298.15K	-209.061169
HF Energy	-209.055129
Nuclear repulsion energy	120.398099

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3705	106.09
2	A'	3217	3092	3.65
3	A'	3187	3064	8.75
4	A'	3070	2951	12.64
5	A'	1782	1713	8.75
6	A'	1450	1394	21.27
7	A'	1391	1337	25.29
8	A'	1371	1317	33.77
9	A'	1334	1282	28.07
10	A'	1145	1100	7.85
11	A'	978	940	143.37
12	A'	935	898	9.19
13	A'	677	651	12.51
14	A'	311	299	1.26
15	A"	3135	3014	9.53
16	A"	1460	1403	9.76
17	A"	1051	1010	0.26
18	A"	866	832	12.39
19	A"	514	494	36.30
20	A"	398	382	82.97
21	A"	68	66	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16095.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15471.3 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 B1B95/cc-pVDZ

A	B	C
0.60518	0.21349	0.16260

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.440	0.481	0.000
C2	0.000	0.859	0.000
N3	1.012	0.083	0.000
O4	0.652	-1.255	0.000
H5	1.510	-1.693	0.000
H6	-1.558	-0.605	0.000
H7	-1.944	0.900	0.883
H8	-1.944	0.900	-0.883
H9	0.274	1.917	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4883	2.4836	2.7179	3.6638	1.0928	1.0994	1.0994	2.2360
C2	1.4883		1.2748	2.2115	2.9644	2.1382	2.1351	2.1351	1.0933
N3	2.4836	1.2748		1.3856	1.8443	2.6610	3.1907	3.1907	1.9765
O4	2.7179	2.2115	1.3856		0.9632	2.3037	3.4866	3.4866	3.1941
H5	3.6638	2.9644	1.8443	0.9632		3.2552	4.4073	4.4073	3.8151
H6	1.0928	2.1382	2.6610	2.3037	3.2552		1.7868	1.7868	3.1178
H7	1.0994	2.1351	3.1907	3.4866	4.4073	1.7868		1.7657	2.5949
H8	1.0994	2.1351	3.1907	3.4866	4.4073	1.7868	1.7657		2.5949
H9	2.2360	1.0933	1.9765	3.1941	3.8151	3.1178	2.5949	2.5949

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.845	C1	C2	H9	119.228
C2	C1	H6	110.940	C2	C1	H7	110.291
C2	C1	H8	110.291	C2	N3	O4	112.395
N3	C2	H9	112.927	N3	O4	H5	101.975
H6	C1	H7	109.189	H6	C1	H8	109.189
H7	C1	H8	106.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.018
3	N	-0.113
4	O	-0.192
5	H	0.169
6	H	0.060
7	H	0.055
8	H	0.055
9	H	0.028

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

	x	y	z	Total
	-0.536	0.061	0.000	0.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.517	-3.832	0.000
y	-3.832	-20.888	0.000
z	0.000	0.000	-24.679

Traceless
	x	y	z
x	0.267	-3.832	0.000
y	-3.832	2.710	0.000
z	0.000	0.000	-2.977

Polar
3z²-r²	-5.954
x²-y²	-1.629
xy	-3.832
xz	0.000
yz	0.000

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

	x	y	z
x	5.686	-1.205	0.000
y	-1.205	5.854	0.000
z	0.000	0.000	3.118

<r²> (average value of r²) Å²

<r²>	78.052
(<r²>)^1/2	8.835

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)