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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-209.095710
Energy at 298.15K	-209.101749
Nuclear repulsion energy	117.605698

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3707	106.36
2	A	3181	3028	10.26
3	A	3139	2988	12.97
4	A	3065	2917	18.07
5	A	1771	1685	0.86
6	A	1489	1417	13.34
7	A	1454	1384	6.04
8	A	1405	1337	29.95
9	A	1297	1234	52.69
10	A	1162	1106	3.87
11	A	1048	998	167.01
12	A	926	881	7.93
13	A	574	546	14.08
14	A	327	311	3.18
15	A	3130	2979	11.38
16	A	1485	1413	12.31
17	A	1083	1030	1.41
18	A	919	874	11.91
19	A	412	392	156.13
20	A	292	278	0.61
21	A	199	189	0.27

Unscaled Zero Point Vibrational Energy (zpe) 16124.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15347.4 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 mPW1PW91/6-31+G**

A	B	C
1.55088	0.14226	0.13353

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.294	1.301	0.000
C2	0.000	0.563	0.000
N3	0.008	-0.709	0.000
O4	1.307	-1.209	0.000
H5	1.176	-2.162	0.000
H6	-2.131	0.602	0.000
H7	-1.369	1.947	0.881
H8	-1.369	1.947	-0.881
H9	0.943	1.116	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4891	2.3944	3.6145	4.2535	1.0908	1.0947	1.0947	2.2439
C2	1.4891		1.2722	2.2024	2.9685	2.1317	2.1364	2.1364	1.0927
N3	2.3944	1.2722		1.3922	1.8646	2.5091	3.1184	3.1184	2.0502
O4	3.6145	2.2024	1.3922		0.9623	3.8865	4.2306	4.2306	2.3534
H5	4.2535	2.9685	1.8646	0.9623		4.3105	4.9130	4.9130	3.2866
H6	1.0908	2.1317	2.5091	3.8865	4.3105		1.7787	1.7787	3.1166
H7	1.0947	2.1364	3.1184	4.2306	4.9130	1.7787		1.7612	2.6097
H8	1.0947	2.1364	3.1184	4.2306	4.9130	1.7787	1.7612		2.6097
H9	2.2439	1.0927	2.0502	2.3534	3.2866	3.1166	2.6097	2.6097

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.045	C1	C2	H9	119.936
C2	C1	H6	110.486	C2	C1	H7	110.623
C2	C1	H8	110.623	C2	N3	O4	111.416
N3	C2	H9	120.019	N3	O4	H5	103.212
H6	C1	H7	108.955	H6	C1	H8	108.955
H7	C1	H8	107.112

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.564
2	C	-0.038
3	N	-0.190
4	O	-0.302
5	H	0.364
6	H	0.196
7	H	0.183
8	H	0.183
9	H	0.167

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

	x	y	z	Total
	-0.422	0.663	0.000	0.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.640	-2.257	0.000
y	-2.257	-18.599	0.000
z	0.000	0.000	-25.468

Traceless
	x	y	z
x	-3.606	-2.257	0.000
y	-2.257	6.954	0.000
z	0.000	0.000	-3.348

Polar
3z²-r²	-6.696
x²-y²	-7.040
xy	-2.257
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>	91.472
(<r²>)^1/2	9.564

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-209.096686
Energy at 298.15K
HF Energy	-209.096686
Nuclear repulsion energy	120.120081

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3712	108.09
2	A'	3211	3056	8.23
3	A'	3196	3042	2.93
4	A'	3072	2924	12.44
5	A'	1774	1689	11.41
6	A'	1486	1414	18.57
7	A'	1414	1346	19.98
8	A'	1383	1316	34.26
9	A'	1351	1286	48.33
10	A'	1154	1098	9.05
11	A'	973	927	156.33
12	A'	932	887	1.59
13	A'	686	653	11.61
14	A'	313	298	1.60
15	A"	3134	2983	9.20
16	A"	1492	1420	12.95
17	A"	1066	1015	0.71
18	A"	873	831	16.55
19	A"	507	482	39.74
20	A"	396	377	104.36
21	A"	47i	45i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16131.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15353.7 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 mPW1PW91/6-31+G**

A	B	C
0.60429	0.21152	0.16136

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.487	0.000
C2	0.000	0.859	0.000
N3	1.013	0.084	0.000
O4	0.657	-1.262	0.000
H5	1.510	-1.707	0.000
H6	-1.581	-0.593	0.000
H7	-1.940	0.910	0.880
H8	-1.940	0.910	-0.880
H9	0.274	1.911	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4920	2.4907	2.7347	3.6804	1.0884	1.0946	1.0946	2.2325
C2	1.4920		1.2752	2.2206	2.9771	2.1461	2.1307	2.1307	1.0877
N3	2.4907	1.2752		1.3929	1.8587	2.6806	3.1900	3.1900	1.9709
O4	2.7347	2.2206	1.3929		0.9620	2.3357	3.4983	3.4983	3.1968
H5	3.6804	2.9771	1.8587	0.9620		3.2854	4.4187	4.4187	3.8235
H6	1.0884	2.1461	2.6806	2.3357	3.2854		1.7783	1.7783	3.1163
H7	1.0946	2.1307	3.1900	3.4983	4.4187	1.7783		1.7595	2.5842
H8	1.0946	2.1307	3.1900	3.4983	4.4187	1.7783	1.7595		2.5842
H9	2.2325	1.0877	1.9709	3.1968	3.8235	3.1163	2.5842	2.5842

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.166	C1	C2	H9	119.027
C2	C1	H6	111.595	C2	C1	H7	109.974
C2	C1	H8	109.974	C2	N3	O4	112.594
N3	C2	H9	112.807	N3	O4	H5	102.704
H6	C1	H7	109.100	H6	C1	H8	109.100
H7	C1	H8	106.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.581
2	C	-0.028
3	N	-0.205
4	O	-0.312
5	H	0.375
6	H	0.209
7	H	0.185
8	H	0.185
9	H	0.171

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

	x	y	z	Total
	-0.780	0.248	0.000	0.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.126	-4.136	0.000
y	-4.136	-21.221	0.000
z	0.000	0.000	-25.497

Traceless
	x	y	z
x	0.233	-4.136	0.000
y	-4.136	3.091	0.000
z	0.000	0.000	-3.324

Polar
3z²-r²	-6.647
x²-y²	-1.905
xy	-4.136
xz	0.000
yz	0.000

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

	x	y	z
x	6.303	-1.186	0.000
y	-1.186	6.326	0.000
z	0.000	0.000	3.950

<r²> (average value of r²) Å²

<r²>	78.855
(<r²>)^1/2	8.880

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)