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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-208.908018
Energy at 298.15K	-208.914075
Nuclear repulsion energy	117.628869

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3631	75.27
2	A	3181	3025	11.86
3	A	3142	2988	14.64
4	A	3066	2916	18.69
5	A	1778	1691	0.89
6	A	1511	1437	10.87
7	A	1478	1406	15.16
8	A	1425	1355	28.18
9	A	1314	1249	50.74
10	A	1172	1114	5.27
11	A	1063	1011	156.88
12	A	934	889	5.35
13	A	575	546	13.45
14	A	327	311	2.99
15	A	3127	2974	14.87
16	A	1504	1431	9.83
17	A	1088	1035	0.31
18	A	921	876	10.79
19	A	423	402	146.19
20	A	290	276	1.12
21	A	210	200	0.35

Unscaled Zero Point Vibrational Energy (zpe) 16173.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15381.4 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 HSEh1PBE/6-31G*

A	B	C
1.54441	0.14256	0.13375

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.295	0.000
C2	0.000	0.563	0.000
N3	0.011	-0.710	0.000
O4	1.311	-1.202	0.000
H5	1.173	-2.158	0.000
H6	-2.130	0.587	0.000
H7	-1.382	1.942	0.882
H8	-1.382	1.942	-0.882
H9	0.940	1.123	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4892	2.3935	3.6103	4.2451	1.0927	1.0968	1.0968	2.2436
C2	1.4892		1.2730	2.1986	2.9633	2.1303	2.1415	2.1415	1.0938
N3	2.3935	1.2730		1.3898	1.8567	2.5034	3.1218	3.1218	2.0544
O4	3.6103	2.1986	1.3898		0.9663	3.8783	4.2317	4.2317	2.3541
H5	4.2451	2.9633	1.8567	0.9663		4.2948	4.9101	4.9101	3.2893
H6	1.0927	2.1303	2.5034	3.8783	4.2948		1.7809	1.7809	3.1163
H7	1.0968	2.1415	3.1218	4.2317	4.9101	1.7809		1.7634	2.6147
H8	1.0968	2.1415	3.1218	4.2317	4.9101	1.7809	1.7634		2.6147
H9	2.2436	1.0938	2.0544	2.3541	3.2893	3.1163	2.6147	2.6147

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.912	C1	C2	H9	119.816
C2	C1	H6	110.252	C2	C1	H7	110.897
C2	C1	H8	110.897	C2	N3	O4	111.238
N3	C2	H9	120.272	N3	O4	H5	102.511
H6	C1	H7	108.852	H6	C1	H8	108.852
H7	C1	H8	106.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	C	0.076
3	N	-0.163
4	O	-0.521
5	H	0.430
6	H	0.202
7	H	0.189
8	H	0.189
9	H	0.169

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

	x	y	z	Total
	-0.335	0.408	0.000	0.528
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.859	-2.190	0.000
y	-2.190	-18.187	0.000
z	0.000	0.000	-24.789

Traceless
	x	y	z
x	-3.371	-2.190	0.000
y	-2.190	6.637	0.000
z	0.000	0.000	-3.266

Polar
3z²-r²	-6.533
x²-y²	-6.672
xy	-2.190
xz	0.000
yz	0.000

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

	x	y	z
x	5.018	-1.356	0.000
y	-1.356	6.656	0.000
z	0.000	0.000	2.968

<r²> (average value of r²) Å²

<r²>	90.977
(<r²>)^1/2	9.538

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-208.907672
Energy at 298.15K	-208.913606
HF Energy	-208.907672
Nuclear repulsion energy	120.177750

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3637	76.69
2	A'	3212	3055	8.74
3	A'	3195	3038	7.41
4	A'	3074	2924	11.86
5	A'	1785	1697	6.98
6	A'	1507	1433	18.80
7	A'	1432	1362	30.02
8	A'	1414	1344	35.27
9	A'	1365	1298	35.93
10	A'	1164	1107	9.23
11	A'	987	938	144.95
12	A'	939	893	3.07
13	A'	687	654	12.15
14	A'	313	297	1.41
15	A"	3133	2979	11.85
16	A"	1512	1438	11.53
17	A"	1074	1021	0.10
18	A"	870	828	13.81
19	A"	512	487	39.09
20	A"	394	375	95.26
21	A"	18	17	0.13

Unscaled Zero Point Vibrational Energy (zpe) 16204.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15410.6 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 HSEh1PBE/6-31G*

A	B	C
0.60384	0.21224	0.16176

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.483	0.000
C2	0.000	0.859	0.000
N3	1.014	0.085	0.000
O4	0.655	-1.259	0.000
H5	1.516	-1.697	0.000
H6	-1.571	-0.600	0.000
H7	-1.945	0.902	0.881
H8	-1.945	0.902	-0.881
H9	0.269	1.914	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4919	2.4897	2.7279	3.6763	1.0902	1.0966	1.0966	2.2320
C2	1.4919		1.2754	2.2167	2.9717	2.1433	2.1358	2.1358	1.0891
N3	2.4897	1.2754		1.3907	1.8515	2.6735	3.1935	3.1935	1.9750
O4	2.7279	2.2167	1.3907		0.9660	2.3215	3.4937	3.4937	3.1964
H5	3.6763	2.9717	1.8515	0.9660		3.2761	4.4171	4.4171	3.8205
H6	1.0902	2.1433	2.6735	2.3215	3.2761		1.7805	1.7805	3.1150
H7	1.0966	2.1358	3.1935	3.4937	4.4171	1.7805		1.7619	2.5892
H8	1.0966	2.1358	3.1935	3.4937	4.4171	1.7805	1.7619		2.5892
H9	2.2320	1.0891	1.9750	3.1964	3.8205	3.1150	2.5892	2.5892

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.062	C1	C2	H9	118.885
C2	C1	H6	111.258	C2	C1	H7	110.265
C2	C1	H8	110.265	C2	N3	O4	112.423
N3	C2	H9	113.053	N3	O4	H5	102.046
H6	C1	H7	109.017	H6	C1	H8	109.017
H7	C1	H8	106.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.582
2	C	0.044
3	N	-0.154
4	O	-0.526
5	H	0.433
6	H	0.221
7	H	0.192
8	H	0.192
9	H	0.180

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

	x	y	z	Total
	-0.565	0.105	0.000	0.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.420	-3.935	0.000
y	-3.935	-20.715	0.000
z	0.000	0.000	-24.806

Traceless
	x	y	z
x	0.340	-3.935	0.000
y	-3.935	2.899	0.000
z	0.000	0.000	-3.239

Polar
3z²-r²	-6.478
x²-y²	-1.706
xy	-3.935
xz	0.000
yz	0.000

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

	x	y	z
x	5.516	-1.255	0.000
y	-1.255	5.716	0.000
z	0.000	0.000	2.960

<r²> (average value of r²) Å²

<r²>	78.324
(<r²>)^1/2	8.850

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)