CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at SVWN/6-311G*

	hartrees
Energy at 0K	-208.087719
Energy at 298.15K	-208.093772
Nuclear repulsion energy	118.079722

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 SVWN/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3657	85.73
2	A	3071	3042	7.04
3	A	3004	2976	18.34
4	A	2962	2933	15.51
5	A	1722	1705	0.14
6	A	1436	1422	22.33
7	A	1412	1399	8.90
8	A	1345	1332	53.24
9	A	1248	1236	43.95
10	A	1136	1125	2.33
11	A	1046	1036	183.92
12	A	905	896	2.81
13	A	568	563	13.92
14	A	321	318	3.74
15	A	3021	2992	9.06
16	A	1420	1406	15.26
17	A	1030	1020	0.02
18	A	878	870	10.67
19	A	461	457	165.41
20	A	288	286	0.09
21	A	215	213	0.83

Unscaled Zero Point Vibrational Energy (zpe) 15590.3 cm^-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 15440.6 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 SVWN/6-311G*

A	B	C
1.55217	0.14411	0.13520

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

Geometric Data calculated at SVWN/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.282	1.290	0.000
C2	0.000	0.567	0.000
N3	0.012	-0.704	0.000
O4	1.295	-1.203	0.000
H5	1.162	-2.167	0.000
H6	-2.117	0.574	0.000
H7	-1.376	1.943	0.885
H8	-1.376	1.943	-0.885
H9	0.957	1.118	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4719	2.3765	3.5854	4.2335	1.0996	1.1036	1.1036	2.2454
C2	1.4719		1.2706	2.1929	2.9704	2.1173	2.1378	2.1378	1.1041
N3	2.3765	1.2706		1.3772	1.8613	2.4831	3.1166	3.1166	2.0522
O4	3.5854	2.1929	1.3772		0.9731	3.8476	4.2207	4.2207	2.3451
H5	4.2335	2.9704	1.8613	0.9731		4.2744	4.9108	4.9108	3.2909
H6	1.0996	2.1173	2.4831	3.8476	4.2744		1.7899	1.7899	3.1217
H7	1.1036	2.1378	3.1166	4.2207	4.9108	1.7899		1.7693	2.6281
H8	1.1036	2.1378	3.1166	4.2207	4.9108	1.7899	1.7693		2.6281
H9	2.2454	1.1041	2.0522	2.3451	3.2909	3.1217	2.6281	2.6281

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.941	C1	C2	H9	120.642
C2	C1	H6	110.002	C2	C1	H7	111.413
C2	C1	H8	111.413	C2	N3	O4	111.762
N3	C2	H9	119.416	N3	O4	H5	103.393
H6	C1	H7	108.660	H6	C1	H8	108.660
H7	C1	H8	106.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.768
2	C	-0.052
3	N	-0.109
4	O	-0.462
5	H	0.417
6	H	0.259
7	H	0.255
8	H	0.255
9	H	0.206

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

	x	y	z	Total
	-0.255	0.180	0.000	0.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.487	-2.525	0.000
y	-2.525	-18.242	0.000
z	0.000	0.000	-25.407

Traceless
	x	y	z
x	-3.662	-2.525	0.000
y	-2.525	7.206	0.000
z	0.000	0.000	-3.543

Polar
3z²-r²	-7.086
x²-y²	-7.245
xy	-2.525
xz	0.000
yz	0.000

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

	x	y	z
x	5.646	-1.435	0.000
y	-1.435	7.209	0.000
z	0.000	0.000	3.352

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at SVWN/6-311G*

	hartrees
Energy at 0K	-208.088316
Energy at 298.15K	-208.094290
HF Energy	-208.088316
Nuclear repulsion energy	120.818619

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 SVWN/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3663	84.17
2	A'	3096	3066	4.40
3	A'	3079	3049	3.52
4	A'	2971	2943	8.39
5	A'	1719	1703	8.49
6	A'	1428	1414	35.03
7	A'	1359	1346	38.89
8	A'	1334	1322	32.03
9	A'	1294	1282	36.24
10	A'	1128	1117	7.19
11	A'	965	956	142.46
12	A'	923	914	26.42
13	A'	676	670	13.30
14	A'	318	314	1.71
15	A"	3029	3000	6.42
16	A"	1431	1417	16.56
17	A"	1017	1007	0.00
18	A"	822	814	21.60
19	A"	530	525	68.16
20	A"	409	405	83.24
21	A"	42	42	0.10

Unscaled Zero Point Vibrational Energy (zpe) 15633.8 cm^-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 15483.7 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 SVWN/6-311G*

A	B	C
0.60345	0.21762	0.16486

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

Geometric Data calculated at SVWN/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.421	0.473	0.000
C2	0.000	0.866	0.000
N3	1.007	0.084	0.000
O4	0.639	-1.247	0.000
H5	1.494	-1.710	0.000
H6	-1.519	-0.620	0.000
H7	-1.942	0.879	0.884
H8	-1.942	0.879	-0.884
H9	0.281	1.926	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4744	2.4589	2.6839	3.6423	1.0980	1.1031	1.1031	2.2382
C2	1.4744		1.2742	2.2072	2.9775	2.1249	2.1339	2.1339	1.0974
N3	2.4589	1.2742		1.3816	1.8594	2.6221	3.1793	3.1793	1.9796
O4	2.6839	2.2072	1.3816		0.9726	2.2468	3.4585	3.4585	3.1936
H5	3.6423	2.9775	1.8594	0.9726		3.2041	4.3921	4.3921	3.8332
H6	1.0980	2.1249	2.6221	2.2468	3.2041		1.7908	1.7908	3.1186
H7	1.1031	2.1339	3.1793	3.4585	4.3921	1.7908		1.7675	2.6120
H8	1.1031	2.1339	3.1793	3.4585	4.3921	1.7908	1.7675		2.6120
H9	2.2382	1.0974	1.9796	3.1936	3.8332	3.1186	2.6120	2.6120

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.760	C1	C2	H9	120.281
C2	C1	H6	110.534	C2	C1	H7	110.949
C2	C1	H8	110.949	C2	N3	O4	112.359
N3	C2	H9	112.959	N3	O4	H5	102.955
H6	C1	H7	108.902	H6	C1	H8	108.902
H7	C1	H8	106.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.788
2	C	-0.089
3	N	-0.100
4	O	-0.479
5	H	0.423
6	H	0.282
7	H	0.259
8	H	0.259
9	H	0.234

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

	x	y	z	Total
	-0.457	-0.092	0.000	0.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.991	-4.289	0.000
y	-4.289	-20.861	0.000
z	0.000	0.000	-25.416

Traceless
	x	y	z
x	0.148	-4.289	0.000
y	-4.289	3.342	0.000
z	0.000	0.000	-3.490

Polar
3z²-r²	-6.979
x²-y²	-2.129
xy	-4.289
xz	0.000
yz	0.000

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

	x	y	z
x	6.039	-1.260	0.000
y	-1.260	6.087	0.000
z	0.000	0.000	3.356

<r²> (average value of r²) Å²

<r²>	77.520
(<r²>)^1/2	8.805

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: SVWN/6-311G*

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: SVWN/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)