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/6-31G(2df,p)

	hartrees
Energy at 0K	-209.081199
Energy at 298.15K	-209.087127
Nuclear repulsion energy	116.002585

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3642	53.94
2	A	3058	3041	14.76
3	A	3009	2992	18.42
4	A	2951	2935	22.90
5	A	1647	1638	0.58
6	A	1445	1437	6.48
7	A	1396	1388	12.63
8	A	1363	1355	9.46
9	A	1246	1239	50.43
10	A	1116	1109	4.53
11	A	960	955	108.33
12	A	867	862	36.26
13	A	543	540	14.26
14	A	310	308	3.19
15	A	2994	2977	17.92
16	A	1442	1434	5.32
17	A	1043	1037	0.29
18	A	885	880	5.78
19	A	410	408	109.33
20	A	271	270	0.92
21	A	209	208	0.23

Unscaled Zero Point Vibrational Energy (zpe) 15412.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15327.8 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/6-31G(2df,p)

A	B	C
1.50509	0.13860	0.13001

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.324	0.000
C2	0.000	0.569	0.000
N3	-0.006	-0.718	0.000
O4	1.328	-1.231	0.000
H5	1.163	-2.191	0.000
H6	-2.150	0.628	0.000
H7	-1.374	1.979	0.886
H8	-1.374	1.979	-0.886
H9	0.948	1.126	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5031	2.4171	3.6653	4.2920	1.0986	1.1038	1.1038	2.2565
C2	1.5031		1.2865	2.2370	2.9950	2.1506	2.1587	2.1587	1.1002
N3	2.4171	1.2865		1.4295	1.8808	2.5314	3.1506	3.1506	2.0765
O4	3.6653	2.2370	1.4295		0.9742	3.9439	4.2883	4.2883	2.3882
H5	4.2920	2.9950	1.8808	0.9742		4.3502	4.9607	4.9607	3.3248
H6	1.0986	2.1506	2.5314	3.9439	4.3502		1.7916	1.7916	3.1378
H7	1.1038	2.1587	3.1506	4.2883	4.9607	1.7916		1.7713	2.6274
H8	1.1038	2.1587	3.1506	4.2883	4.9607	1.7916	1.7713		2.6274
H9	2.2565	1.1002	2.0765	2.3882	3.3248	3.1378	2.6274	2.6274

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.902	C1	C2	H9	119.369
C2	C1	H6	110.538	C2	C1	H7	110.872
C2	C1	H8	110.872	C2	N3	O4	110.786
N3	C2	H9	120.729	N3	O4	H5	101.283
H6	C1	H7	108.868	H6	C1	H8	108.868
H7	C1	H8	106.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	0.119
3	N	-0.105
4	O	-0.345
5	H	0.287
6	H	0.124
7	H	0.119
8	H	0.119
9	H	0.079

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

	x	y	z	Total
	-0.311	0.476	0.000	0.568
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.850	-2.018	0.000
y	-2.018	-18.788	0.000
z	0.000	0.000	-24.699

Traceless
	x	y	z
x	-3.107	-2.018	0.000
y	-2.018	5.987	0.000
z	0.000	0.000	-2.880

Polar
3z²-r²	-5.760
x²-y²	-6.063
xy	-2.018
xz	0.000
yz	0.000

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

	x	y	z
x	5.622	-1.570	0.000
y	-1.570	7.190	0.000
z	0.000	0.000	3.405

<r²> (average value of r²) Å²

<r²>	93.179
(<r²>)^1/2	9.653

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-209.080587
Energy at 298.15K
HF Energy	-209.080587
Nuclear repulsion energy	118.396386

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3649	54.27
2	A'	3091	3074	8.89
3	A'	3065	3048	8.26
4	A'	2959	2943	14.57
5	A'	1652	1643	5.34
6	A'	1443	1435	11.59
7	A'	1359	1352	10.68
8	A'	1339	1331	28.48
9	A'	1301	1294	39.10
10	A'	1108	1102	10.55
11	A'	890	885	45.95
12	A'	857	852	88.09
13	A'	653	650	12.75
14	A'	297	295	1.08
15	A"	3000	2984	14.57
16	A"	1449	1441	5.94
17	A"	1027	1021	0.15
18	A"	829	825	11.24
19	A"	493	490	33.09
20	A"	369	367	65.59
21	A"	27i	27i	0.17

Unscaled Zero Point Vibrational Energy (zpe) 15411.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15326.5 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 BLYP/6-31G(2df,p)

A	B	C
0.58585	0.20555	0.15663

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.462	0.500	0.000
C2	0.000	0.868	0.000
N3	1.029	0.091	0.000
O4	0.661	-1.292	0.000
H5	1.539	-1.713	0.000
H6	-1.601	-0.586	0.000
H7	-1.964	0.928	0.885
H8	-1.964	0.928	-0.885
H9	0.271	1.929	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5071	2.5237	2.7781	3.7286	1.0956	1.1034	1.1034	2.2460
C2	1.5071		1.2887	2.2583	3.0048	2.1626	2.1546	2.1546	1.0958
N3	2.5237	1.2887		1.4312	1.8754	2.7154	3.2306	3.2306	1.9881
O4	2.7781	2.2583	1.4312		0.9736	2.3693	3.5494	3.5494	3.2447
H5	3.7286	3.0048	1.8754	0.9736		3.3355	4.4749	4.4749	3.8571
H6	1.0956	2.1626	2.7154	2.3693	3.3355		1.7909	1.7909	3.1358
H7	1.1034	2.1546	3.2306	3.5494	4.4749	1.7909		1.7696	2.6039
H8	1.1034	2.1546	3.2306	3.5494	4.4749	1.7909	1.7696		2.6039
H9	2.2460	1.0958	1.9881	3.2447	3.8571	3.1358	2.6039	2.6039

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.857	C1	C2	H9	118.425
C2	C1	H6	111.399	C2	C1	H7	110.294
C2	C1	H8	110.294	C2	N3	O4	112.153
N3	C2	H9	112.717	N3	O4	H5	100.779
H6	C1	H7	109.052	H6	C1	H8	109.052
H7	C1	H8	106.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	0.109
3	N	-0.112
4	O	-0.350
5	H	0.289
6	H	0.139
7	H	0.121
8	H	0.121
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
	-0.638	0.118	0.000	0.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.721	-3.619	0.000
y	-3.619	-21.088	0.000
z	0.000	0.000	-24.718

Traceless
	x	y	z
x	0.182	-3.619	0.000
y	-3.619	2.631	0.000
z	0.000	0.000	-2.813

Polar
3z²-r²	-5.626
x²-y²	-1.633
xy	-3.619
xz	0.000
yz	0.000

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

	x	y	z
x	6.062	-1.284	0.000
y	-1.284	6.249	0.000
z	0.000	0.000	3.396

<r²> (average value of r²) Å²

<r²>	80.420
(<r²>)^1/2	8.968

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)