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 wB97X-D/TZVP

	hartrees
Energy at 0K	-209.141685
Energy at 298.15K	-209.147703
HF Energy	-209.141685
Nuclear repulsion energy	117.774332

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3725	91.73
2	A'	3168	3026	11.68
3	A'	3128	2987	11.44
4	A'	3058	2920	16.58
5	A'	1774	1694	1.20
6	A'	1485	1419	14.31
7	A'	1457	1391	7.60
8	A'	1410	1347	27.32
9	A'	1307	1248	52.72
10	A'	1161	1109	3.65
11	A'	1043	996	159.92
12	A'	926	885	8.34
13	A'	576	550	14.43
14	A'	330	315	2.72
15	A"	3120	2979	13.41
16	A"	1489	1422	11.91
17	A"	1092	1043	1.50
18	A"	925	883	10.73
19	A"	411	393	153.20
20	A"	295	282	0.88
21	A"	169	161	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16111.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 15386.8 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 wB97X-D/TZVP

A	B	C
1.56181	0.14243	0.13376

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.296	1.301	0.000
C2	0.000	0.563	0.000
N3	0.016	-0.701	0.000
O4	1.304	-1.216	0.000
H5	1.164	-2.164	0.000
H6	-2.131	0.601	0.000
H7	-1.368	1.943	0.881
H8	-1.368	1.943	-0.881
H9	0.935	1.126	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4915	2.3937	3.6193	4.2497	1.0891	1.0924	1.0924	2.2383
C2	1.4915		1.2641	2.2064	2.9655	2.1309	2.1335	2.1335	1.0915
N3	2.3937	1.2641		1.3873	1.8598	2.5107	3.1117	3.1117	2.0449
O4	3.6193	2.2064	1.3873		0.9581	3.8859	4.2309	4.2309	2.3714
H5	4.2497	2.9655	1.8598	0.9581		4.3011	4.9049	4.9049	3.2982
H6	1.0891	2.1309	2.5107	3.8859	4.3011		1.7773	1.7773	3.1104
H7	1.0924	2.1335	3.1117	4.2309	4.9049	1.7773		1.7615	2.5979
H8	1.0924	2.1335	3.1117	4.2309	4.9049	1.7773	1.7615		2.5979
H9	2.2383	1.0915	2.0449	2.3714	3.2982	3.1104	2.5979	2.5979

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.379	C1	C2	H9	119.321
C2	C1	H6	110.361	C2	C1	H7	110.362
C2	C1	H8	110.362	C2	N3	O4	112.561
N3	C2	H9	120.300	N3	O4	H5	103.403
H6	C1	H7	109.117	H6	C1	H8	109.117
H7	C1	H8	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.342
2	C	-0.082
3	N	-0.072
4	O	-0.312
5	H	0.289
6	H	0.142
7	H	0.130
8	H	0.130
9	H	0.115

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

	x	y	z	Total
	-0.395	0.643	0.000	0.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.526	-2.134	0.000
y	-2.134	-18.626	0.000
z	0.000	0.000	-25.179

Traceless
	x	y	z
x	-3.624	-2.134	0.000
y	-2.134	6.726	0.000
z	0.000	0.000	-3.102

Polar
3z²-r²	-6.205
x²-y²	-6.900
xy	-2.134
xz	0.000
yz	0.000

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

	x	y	z
x	5.523	-1.286	0.000
y	-1.286	7.183	0.000
z	0.000	0.000	3.820

<r²> (average value of r²) Å²

<r²>	91.238
(<r²>)^1/2	9.552

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-209.141408
Energy at 298.15K
HF Energy	-209.141408
Nuclear repulsion energy	120.286876

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3731	93.55
2	A'	3197	3053	6.74
3	A'	3177	3034	5.19
4	A'	3069	2931	11.64
5	A'	1778	1698	10.12
6	A'	1494	1426	18.61
7	A'	1425	1361	17.79
8	A'	1392	1330	35.94
9	A'	1360	1299	46.13
10	A'	1157	1105	9.78
11	A'	969	926	151.23
12	A'	927	886	0.04
13	A'	693	662	11.62
14	A'	319	305	1.49
15	A"	3128	2987	11.61
16	A"	1491	1424	13.32
17	A"	1077	1028	0.62
18	A"	874	835	14.35
19	A"	513	490	39.28
20	A"	399	381	103.09
21	A"	71i	68i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16137.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 15411.2 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 wB97X-D/TZVP

A	B	C
0.60574	0.21187	0.16166

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.484	0.000
C2	0.000	0.856	0.000
N3	1.008	0.088	0.000
O4	0.661	-1.262	0.000
H5	1.515	-1.696	0.000
H6	-1.583	-0.594	0.000
H7	-1.936	0.908	0.879
H8	-1.936	0.908	-0.879
H9	0.268	1.909	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4930	2.4858	2.7356	3.6766	1.0866	1.0924	1.0924	2.2286
C2	1.4930		1.2678	2.2188	2.9680	2.1469	2.1269	2.1269	1.0859
N3	2.4858	1.2678		1.3939	1.8544	2.6795	3.1804	3.1804	1.9656
O4	2.7356	2.2188	1.3939		0.9585	2.3407	3.4961	3.4961	3.1948
H5	3.6766	2.9680	1.8544	0.9585		3.2880	4.4116	4.4116	3.8142
H6	1.0866	2.1469	2.6795	2.3407	3.2880		1.7759	1.7759	3.1127
H7	1.0924	2.1269	3.1804	3.4961	4.4116	1.7759		1.7586	2.5752
H8	1.0924	2.1269	3.1804	3.4961	4.4116	1.7759	1.7586		2.5752
H9	2.2286	1.0859	1.9656	3.1948	3.8142	3.1127	2.5752	2.5752

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.239	C1	C2	H9	118.732
C2	C1	H6	111.704	C2	C1	H7	109.737
C2	C1	H8	109.737	C2	N3	O4	112.857
N3	C2	H9	113.029	N3	O4	H5	102.470
H6	C1	H7	109.176	H6	C1	H8	109.176
H7	C1	H8	107.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	C	-0.114
3	N	-0.059
4	O	-0.327
5	H	0.295
6	H	0.168
7	H	0.133
8	H	0.133
9	H	0.140

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

	x	y	z	Total
	-0.742	0.246	0.000	0.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.062	-4.054	0.000
y	-4.054	-21.193	0.000
z	0.000	0.000	-25.212

Traceless
	x	y	z
x	0.140	-4.054	0.000
y	-4.054	2.944	0.000
z	0.000	0.000	-3.085

Polar
3z²-r²	-6.169
x²-y²	-1.869
xy	-4.054
xz	0.000
yz	0.000

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

	x	y	z
x	6.109	-1.249	0.000
y	-1.249	6.217	0.000
z	0.000	0.000	3.826

<r²> (average value of r²) Å²

<r²>	78.644
(<r²>)^1/2	8.868

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)