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/6-31+G**

	hartrees
Energy at 0K	-209.082409
Energy at 298.15K	-209.088397
HF Energy	-209.082409
Nuclear repulsion energy	117.484905

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3726	105.44
2	A'	3179	3028	12.34
3	A'	3146	2996	11.83
4	A'	3063	2917	19.01
5	A'	1778	1694	1.22
6	A'	1486	1415	13.56
7	A'	1457	1387	5.42
8	A'	1410	1343	29.76
9	A'	1303	1241	54.98
10	A'	1161	1106	3.95
11	A'	1053	1003	163.59
12	A'	929	885	5.82
13	A'	577	549	14.44
14	A'	330	314	2.88
15	A"	3130	2981	13.03
16	A"	1491	1419	12.28
17	A"	1088	1036	1.50
18	A"	920	876	11.85
19	A"	402	383	158.19
20	A"	293	279	1.07
21	A"	166	158	0.27

Unscaled Zero Point Vibrational Energy (zpe) 16136.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15366.8 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/6-31+G**

A	B	C
1.54773	0.14192	0.13323

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.306	0.000
C2	0.000	0.565	0.000
N3	0.016	-0.706	0.000
O4	1.306	-1.218	0.000
H5	1.177	-2.171	0.000
H6	-2.137	0.605	0.000
H7	-1.370	1.950	0.883
H8	-1.370	1.950	-0.883
H9	0.938	1.128	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4952	2.4030	3.6272	4.2686	1.0919	1.0950	1.0950	2.2445
C2	1.4952		1.2712	2.2107	2.9790	2.1371	2.1386	2.1386	1.0940
N3	2.4030	1.2712		1.3885	1.8701	2.5202	3.1227	3.1227	2.0526
O4	3.6272	2.2107	1.3885		0.9614	3.8959	4.2401	4.2401	2.3747
H5	4.2686	2.9790	1.8701	0.9614		4.3235	4.9245	4.9245	3.3075
H6	1.0919	2.1371	2.5202	3.8959	4.3235		1.7815	1.7815	3.1192
H7	1.0950	2.1386	3.1227	4.2401	4.9245	1.7815		1.7655	2.6048
H8	1.0950	2.1386	3.1227	4.2401	4.9245	1.7815	1.7655		2.6048
H9	2.2445	1.0940	2.0526	2.3747	3.3075	3.1192	2.6048	2.6048

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.380	C1	C2	H9	119.385
C2	C1	H6	110.421	C2	C1	H7	110.353
C2	C1	H8	110.353	C2	N3	O4	112.364
N3	C2	H9	120.234	N3	O4	H5	103.982
H6	C1	H7	109.097	H6	C1	H8	109.097
H7	C1	H8	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.531
2	C	-0.006
3	N	-0.205
4	O	-0.325
5	H	0.367
6	H	0.188
7	H	0.174
8	H	0.174
9	H	0.162

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

	x	y	z	Total
	-0.432	0.713	0.000	0.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.672	-2.247	0.000
y	-2.247	-18.582	0.000
z	0.000	0.000	-25.462

Traceless
	x	y	z
x	-3.650	-2.247	0.000
y	-2.247	6.985	0.000
z	0.000	0.000	-3.335

Polar
3z²-r²	-6.670
x²-y²	-7.090
xy	-2.247
xz	0.000
yz	0.000

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

	x	y	z
x	5.730	-1.281	0.000
y	-1.281	7.216	0.000
z	0.000	0.000	3.978

<r²> (average value of r²) Å²

<r²>	91.641
(<r²>)^1/2	9.573

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-209.082095
Energy at 298.15K
HF Energy	-209.082095
Nuclear repulsion energy	120.016841

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3733	107.77
2	A'	3208	3055	8.29
3	A'	3193	3040	4.16
4	A'	3073	2927	14.00
5	A'	1782	1697	11.24
6	A'	1493	1422	17.59
7	A'	1426	1358	17.76
8	A'	1387	1320	38.91
9	A'	1354	1290	47.55
10	A'	1157	1102	9.62
11	A'	982	935	151.59
12	A'	931	886	1.03
13	A'	690	657	12.17
14	A'	315	300	1.63
15	A"	3139	2989	11.33
16	A"	1492	1421	12.95
17	A"	1073	1022	0.52
18	A"	868	826	15.54
19	A"	505	481	36.83
20	A"	392	374	110.02
21	A"	85i	81i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16146.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15376.1 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/6-31+G**

A	B	C
0.60169	0.21144	0.16114

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.483	0.000
C2	0.000	0.860	0.000
N3	1.014	0.087	0.000
O4	0.659	-1.261	0.000
H5	1.511	-1.707	0.000
H6	-1.583	-0.598	0.000
H7	-1.940	0.907	0.881
H8	-1.940	0.907	-0.881
H9	0.269	1.914	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4963	2.4940	2.7353	3.6812	1.0892	1.0949	1.0949	2.2353
C2	1.4963		1.2752	2.2213	2.9784	2.1520	2.1315	2.1315	1.0879
N3	2.4940	1.2752		1.3945	1.8613	2.6861	3.1902	3.1902	1.9731
O4	2.7353	2.2213	1.3945		0.9616	2.3380	3.4976	3.4976	3.1993
H5	3.6812	2.9784	1.8613	0.9616		3.2868	4.4180	4.4180	3.8278
H6	1.0892	2.1520	2.6861	2.3380	3.2868		1.7802	1.7802	3.1209
H7	1.0949	2.1315	3.1902	3.4976	4.4180	1.7802		1.7630	2.5830
H8	1.0949	2.1315	3.1902	3.4976	4.4180	1.7802	1.7630		2.5830
H9	2.2353	1.0879	1.9731	3.1993	3.8278	3.1209	2.5830	2.5830

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.102	C1	C2	H9	118.913
C2	C1	H6	111.709	C2	C1	H7	109.715
C2	C1	H8	109.715	C2	N3	O4	112.541
N3	C2	H9	112.985	N3	O4	H5	102.816
H6	C1	H7	109.180	H6	C1	H8	109.180
H7	C1	H8	107.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.550
2	C	0.003
3	N	-0.219
4	O	-0.332
5	H	0.378
6	H	0.202
7	H	0.176
8	H	0.176
9	H	0.166

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

	x	y	z	Total
	-0.800	0.291	0.000	0.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.151	-4.149	0.000
y	-4.149	-21.212	0.000
z	0.000	0.000	-25.494

Traceless
	x	y	z
x	0.202	-4.149	0.000
y	-4.149	3.110	0.000
z	0.000	0.000	-3.312

Polar
3z²-r²	-6.625
x²-y²	-1.939
xy	-4.149
xz	0.000
yz	0.000

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

	x	y	z
x	6.263	-1.178	0.000
y	-1.178	6.317	0.000
z	0.000	0.000	3.985

<r²> (average value of r²) Å²

<r²>	78.940
(<r²>)^1/2	8.885

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: wB97X-D/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)