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 B3PW91/6-31G**

	hartrees
Energy at 0K	-209.062058
Energy at 298.15K	-209.068096
Nuclear repulsion energy	117.407382

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3694	75.82
2	A	3165	3033	11.53
3	A	3120	2990	15.14
4	A	3048	2921	19.09
5	A	1754	1681	0.65
6	A	1489	1427	9.56
7	A	1452	1392	10.48
8	A	1403	1344	26.08
9	A	1292	1239	55.70
10	A	1157	1109	5.42
11	A	1044	1000	156.80
12	A	923	885	6.41
13	A	568	545	13.77
14	A	324	311	3.10
15	A	3111	2981	15.31
16	A	1485	1423	9.23
17	A	1076	1031	0.38
18	A	915	877	10.82
19	A	422	404	142.02
20	A	288	276	1.00
21	A	207	198	0.32

Unscaled Zero Point Vibrational Energy (zpe) 16048.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 15380.6 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 B3PW91/6-31G**

A	B	C
1.53963	0.14195	0.13319

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.298	0.000
C2	0.000	0.565	0.000
N3	0.009	-0.711	0.000
O4	1.314	-1.206	0.000
H5	1.172	-2.160	0.000
H6	-2.133	0.592	0.000
H7	-1.382	1.945	0.881
H8	-1.382	1.945	-0.881
H9	0.939	1.125	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4912	2.3966	3.6188	4.2500	1.0920	1.0964	1.0964	2.2449
C2	1.4912		1.2755	2.2053	2.9666	2.1327	2.1423	2.1423	1.0940
N3	2.3966	1.2755		1.3956	1.8585	2.5070	3.1244	3.1244	2.0582
O4	3.6188	2.2053	1.3956		0.9645	3.8876	4.2393	4.2393	2.3615
H5	4.2500	2.9666	1.8585	0.9645		4.3010	4.9142	4.9142	3.2939
H6	1.0920	2.1327	2.5070	3.8876	4.3010		1.7801	1.7801	3.1180
H7	1.0964	2.1423	3.1244	4.2393	4.9142	1.7801		1.7624	2.6146
H8	1.0964	2.1423	3.1244	4.2393	4.9142	1.7801	1.7624		2.6146
H9	2.2449	1.0940	2.0582	2.3615	3.2939	3.1180	2.6146	2.6146

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.845	C1	C2	H9	119.754
C2	C1	H6	110.344	C2	C1	H7	110.846
C2	C1	H8	110.846	C2	N3	O4	111.220
N3	C2	H9	120.401	N3	O4	H5	102.353
H6	C1	H7	108.865	H6	C1	H8	108.865
H7	C1	H8	106.981

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.433
2	H	0.344
3	N	-0.178
4	C	0.118
5	H	0.128
6	C	-0.437
7	H	0.160
8	H	0.149
9	H	0.149

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

	x	y	z	Total
	0.340	0.440	0.000	0.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.721	-2.205	0.000
y	-2.205	-18.187	0.000
z	0.000	0.000	-24.708

Traceless
	x	y	z
x	-3.273	-2.205	0.000
y	-2.205	6.528	0.000
z	0.000	0.000	-3.254

Polar
3z²-r²	-6.508
x²-y²	-6.534
xy	-2.205
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	91.226
(<r²>)^1/2	9.551

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-209.061590
Energy at 298.15K	-209.067505
HF Energy	-209.061590
Nuclear repulsion energy	119.910006

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3700	77.33
2	A'	3195	3062	7.19
3	A'	3173	3041	8.70
4	A'	3056	2929	12.29
5	A'	1760	1687	7.02
6	A'	1486	1424	15.62
7	A'	1411	1352	20.89
8	A'	1382	1325	32.77
9	A'	1348	1292	46.86
10	A'	1150	1102	9.98
11	A'	969	928	147.21
12	A'	927	889	2.15
13	A'	682	654	12.25
14	A'	309	296	1.44
15	A"	3116	2986	12.30
16	A"	1493	1431	10.69
17	A"	1061	1017	0.14
18	A"	864	829	13.76
19	A"	508	487	37.99
20	A"	390	374	92.05
21	A"	17	17	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16078.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 15409.3 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 B3PW91/6-31G**

A	B	C
0.60252	0.21073	0.16078

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.489	0.000
C2	0.000	0.860	0.000
N3	1.016	0.084	0.000
O4	0.657	-1.265	0.000
H5	1.518	-1.700	0.000
H6	-1.579	-0.592	0.000
H7	-1.946	0.910	0.880
H8	-1.946	0.910	-0.880
H9	0.272	1.915	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4940	2.4961	2.7398	3.6855	1.0895	1.0961	1.0961	2.2331
C2	1.4940		1.2779	2.2242	2.9757	2.1454	2.1365	2.1365	1.0895
N3	2.4961	1.2779		1.3963	1.8533	2.6818	3.1983	3.1983	1.9761
O4	2.7398	2.2242	1.3963		0.9641	2.3355	3.5050	3.5050	3.2034
H5	3.6855	2.9757	1.8533	0.9641		3.2892	4.4256	4.4256	3.8235
H6	1.0895	2.1454	2.6818	2.3355	3.2892		1.7799	1.7799	3.1164
H7	1.0961	2.1365	3.1983	3.5050	4.4256	1.7799		1.7610	2.5886
H8	1.0961	2.1365	3.1983	3.5050	4.4256	1.7799	1.7610		2.5886
H9	2.2331	1.0895	1.9761	3.2034	3.8235	3.1164	2.5886	2.5886

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.279	C1	C2	H9	118.791
C2	C1	H6	111.324	C2	C1	H7	110.205
C2	C1	H8	110.205	C2	N3	O4	112.480
N3	C2	H9	112.930	N3	O4	H5	101.910
H6	C1	H7	109.050	H6	C1	H8	109.050
H7	C1	H8	106.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	C	0.085
3	N	-0.169
4	O	-0.438
5	H	0.347
6	H	0.177
7	H	0.152
8	H	0.152
9	H	0.139

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

	x	y	z	Total
	-0.601	0.110	0.000	0.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.359	-3.889	0.000
y	-3.889	-20.668	0.000
z	0.000	0.000	-24.723

Traceless
	x	y	z
x	0.337	-3.889	0.000
y	-3.889	2.873	0.000
z	0.000	0.000	-3.210

Polar
3z²-r²	-6.420
x²-y²	-1.691
xy	-3.889
xz	0.000
yz	0.000

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

	x	y	z
x	5.604	-1.266	0.000
y	-1.266	5.817	0.000
z	0.000	0.000	3.019

<r²> (average value of r²) Å²

<r²>	78.636
(<r²>)^1/2	8.868

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)