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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-209.155421
Energy at 298.15K	-209.161336
Nuclear repulsion energy	116.060240

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3660	68.03
2	A	3046	3037	15.64
3	A	3002	2993	17.77
4	A	2949	2940	21.75
5	A	1642	1637	0.70
6	A	1446	1442	9.70
7	A	1390	1386	4.91
8	A	1365	1361	16.14
9	A	1244	1240	54.21
10	A	1114	1110	3.55
11	A	946	943	90.36
12	A	850	847	62.51
13	A	542	540	16.98
14	A	314	313	3.16
15	A	2986	2977	17.23
16	A	1444	1439	7.01
17	A	1046	1043	0.75
18	A	883	880	7.77
19	A	400	398	116.40
20	A	271	270	0.76
21	A	200	199	0.29

Unscaled Zero Point Vibrational Energy (zpe) 15374.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 15327.9 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 BLYP/cc-pVTZ

A	B	C
1.51526	0.13852	0.12999

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.292	1.330	0.000
C2	0.000	0.568	0.000
N3	-0.013	-0.713	0.000
O4	1.325	-1.240	0.000
H5	1.155	-2.198	0.000
H6	-2.145	0.644	0.000
H7	-1.360	1.982	0.883
H8	-1.360	1.982	-0.883
H9	0.950	1.115	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5003	2.4103	3.6683	4.2940	1.0944	1.0994	1.0994	2.2528
C2	1.5003		1.2806	2.2417	2.9975	2.1461	2.1510	2.1510	1.0966
N3	2.4103	1.2806		1.4382	1.8897	2.5268	3.1389	3.1389	2.0660
O4	3.6683	2.2417	1.4382		0.9728	3.9484	4.2857	4.2857	2.3849
H5	4.2940	2.9975	1.8897	0.9728		4.3551	4.9572	4.9572	3.3194
H6	1.0944	2.1461	2.5268	3.9484	4.3551		1.7850	1.7850	3.1307
H7	1.0994	2.1510	3.1389	4.2857	4.9572	1.7850		1.7658	2.6203
H8	1.0994	2.1510	3.1389	4.2857	4.9572	1.7850	1.7658		2.6203
H9	2.2528	1.0966	2.0660	2.3849	3.3194	3.1307	2.6203	2.6203

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.954	C1	C2	H9	119.536
C2	C1	H6	110.636	C2	C1	H7	110.721
C2	C1	H8	110.721	C2	N3	O4	110.939
N3	C2	H9	120.510	N3	O4	H5	101.464
H6	C1	H7	108.906	H6	C1	H8	108.906
H7	C1	H8	106.848

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.243
2	H	0.209
3	N	-0.055
4	C	-0.011
5	H	0.060
6	C	-0.244
7	H	0.097
8	H	0.094
9	H	0.094

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

	x	y	z	Total
	0.394	0.613	0.000	0.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.675	-2.012	0.000
y	-2.012	-19.288	0.000
z	0.000	0.000	-25.409

Traceless
	x	y	z
x	-3.326	-2.012	0.000
y	-2.012	6.253	0.000
z	0.000	0.000	-2.927

Polar
3z²-r²	-5.854
x²-y²	-6.386
xy	-2.012
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>	93.565
(<r²>)^1/2	9.673

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-209.154625
Energy at 298.15K
HF Energy	-209.154625
Nuclear repulsion energy	118.427852

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3668	67.85
2	A'	3080	3071	8.67
3	A'	3055	3046	7.17
4	A'	2957	2948	14.26
5	A'	1645	1641	6.27
6	A'	1445	1440	14.69
7	A'	1366	1362	12.12
8	A'	1332	1328	19.07
9	A'	1294	1290	51.26
10	A'	1107	1104	10.82
11	A'	887	884	28.56
12	A'	826	824	109.46
13	A'	649	647	15.45
14	A'	299	298	1.29
15	A"	2992	2983	14.38
16	A"	1452	1448	7.58
17	A"	1033	1030	0.53
18	A"	829	827	14.66
19	A"	493	491	36.85
20	A"	381	380	67.48
21	A"	16i	16i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15392.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 15346.0 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 BLYP/cc-pVTZ

A	B	C
0.58416	0.20596	0.15671

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.502	0.000
C2	0.000	0.868	0.000
N3	1.026	0.096	0.000
O4	0.658	-1.298	0.000
H5	1.535	-1.718	0.000
H6	-1.601	-0.580	0.000
H7	-1.955	0.930	0.882
H8	-1.955	0.930	-0.882
H9	0.273	1.926	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5031	2.5170	2.7780	3.7263	1.0913	1.0991	1.0991	2.2410
C2	1.5031		1.2838	2.2632	3.0070	2.1588	2.1456	2.1456	1.0924
N3	2.5170	1.2838		1.4416	1.8842	2.7133	3.2188	3.2188	1.9783
O4	2.7780	2.2632	1.4416		0.9722	2.3711	3.5455	3.5455	3.2461
H5	3.7263	3.0070	1.8842	0.9722		3.3366	4.4689	4.4689	3.8559
H6	1.0913	2.1588	2.7133	2.3711	3.3366		1.7839	1.7839	3.1288
H7	1.0991	2.1456	3.2188	3.5455	4.4689	1.7839		1.7634	2.5946
H8	1.0991	2.1456	3.2188	3.5455	4.4689	1.7839	1.7634		2.5946
H9	2.2410	1.0924	1.9783	3.2461	3.8559	3.1288	2.5946	2.5946

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.982	C1	C2	H9	118.547
C2	C1	H6	111.644	C2	C1	H7	110.119
C2	C1	H8	110.119	C2	N3	O4	112.150
N3	C2	H9	112.471	N3	O4	H5	100.832
H6	C1	H7	109.067	H6	C1	H8	109.067
H7	C1	H8	106.689

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.269
2	C	-0.057
3	N	-0.060
4	O	-0.242
5	H	0.208
6	H	0.110
7	H	0.100
8	H	0.100
9	H	0.110

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

	x	y	z	Total
	-0.729	0.249	0.000	0.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.369	-3.730	0.000
y	-3.730	-21.669	0.000
z	0.000	0.000	-25.430

Traceless
	x	y	z
x	0.180	-3.730	0.000
y	-3.730	2.731	0.000
z	0.000	0.000	-2.911

Polar
3z²-r²	-5.823
x²-y²	-1.700
xy	-3.730
xz	0.000
yz	0.000

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

	x	y	z
x	6.607	-1.261	0.000
y	-1.261	6.744	0.000
z	0.000	0.000	3.931

<r²> (average value of r²) Å²

<r²>	80.749
(<r²>)^1/2	8.986

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)