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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-209.137206
Energy at 298.15K	-209.143288
Nuclear repulsion energy	117.908937

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3734	102.58
2	A	3162	3025	12.44
3	A	3115	2980	14.81
4	A	3051	2919	18.79
5	A	1766	1689	1.21
6	A	1485	1421	15.59
7	A	1455	1392	10.73
8	A	1401	1340	29.78
9	A	1298	1242	51.64
10	A	1161	1110	3.56
11	A	1052	1007	164.06
12	A	926	886	5.64
13	A	575	550	13.83
14	A	327	313	2.95
15	A	3110	2975	15.72
16	A	1479	1415	10.96
17	A	1082	1035	0.83
18	A	920	880	10.63
19	A	426	407	144.48
20	A	293	281	0.68
21	A	208	199	0.45

Unscaled Zero Point Vibrational Energy (zpe) 16096.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15399.4 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 mPW1PW91/6-311G**

A	B	C
1.55984	0.14291	0.13416

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.294	0.000
C2	0.000	0.562	0.000
N3	0.013	-0.705	0.000
O4	1.307	-1.204	0.000
H5	1.168	-2.152	0.000
H6	-2.126	0.589	0.000
H7	-1.376	1.939	0.880
H8	-1.376	1.939	-0.880
H9	0.939	1.119	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4875	2.3888	3.6070	4.2355	1.0894	1.0937	1.0937	2.2415
C2	1.4875		1.2676	2.1973	2.9549	2.1260	2.1357	2.1357	1.0917
N3	2.3888	1.2676		1.3871	1.8514	2.4995	3.1131	3.1131	2.0457
O4	3.6070	2.1973	1.3871		0.9581	3.8727	4.2246	4.2246	2.3515
H5	4.2355	2.9549	1.8514	0.9581		4.2848	4.8966	4.8966	3.2786
H6	1.0894	2.1260	2.4995	3.8727	4.2848		1.7771	1.7771	3.1107
H7	1.0937	2.1357	3.1131	4.2246	4.8966	1.7771		1.7594	2.6090
H8	1.0937	2.1357	3.1131	4.2246	4.8966	1.7771	1.7594		2.6090
H9	2.2415	1.0917	2.0457	2.3515	3.2786	3.1107	2.6090	2.6090

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.022	C1	C2	H9	119.916
C2	C1	H6	110.223	C2	C1	H7	110.737
C2	C1	H8	110.737	C2	N3	O4	111.649
N3	C2	H9	120.062	N3	O4	H5	102.725
H6	C1	H7	108.986	H6	C1	H8	108.986
H7	C1	H8	107.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.338
2	C	0.025
3	N	-0.148
4	O	-0.318
5	H	0.262
6	H	0.141
7	H	0.135
8	H	0.135
9	H	0.107

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

	x	y	z	Total
	-0.355	0.487	0.000	0.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.225	-2.152	0.000
y	-2.152	-18.502	0.000
z	0.000	0.000	-24.967

Traceless
	x	y	z
x	-3.491	-2.152	0.000
y	-2.152	6.594	0.000
z	0.000	0.000	-3.104

Polar
3z²-r²	-6.207
x²-y²	-6.723
xy	-2.152
xz	0.000
yz	0.000

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

	x	y	z
x	5.367	-1.350	0.000
y	-1.350	6.947	0.000
z	0.000	0.000	3.342

<r²> (average value of r²) Å²

<r²>	90.897
(<r²>)^1/2	9.534

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-209.136787
Energy at 298.15K	-209.142808
HF Energy	-209.136787
Nuclear repulsion energy	120.432173

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3739	103.99
2	A'	3192	3054	7.36
3	A'	3172	3034	6.05
4	A'	3059	2926	12.51
5	A'	1770	1694	9.52
6	A'	1482	1418	22.04
7	A'	1409	1348	23.62
8	A'	1387	1327	37.60
9	A'	1352	1293	36.17
10	A'	1154	1104	9.34
11	A'	976	934	150.37
12	A'	931	890	3.48
13	A'	687	657	12.26
14	A'	315	301	1.49
15	A"	3114	2979	12.89
16	A"	1489	1424	11.90
17	A"	1067	1021	0.50
18	A"	873	835	14.62
19	A"	517	494	41.93
20	A"	403	385	91.65
21	A"	45	43	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16149.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15450.0 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 mPW1PW91/6-311G**

A	B	C
0.60715	0.21261	0.16218

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.484	0.000
C2	0.000	0.857	0.000
N3	1.009	0.085	0.000
O4	0.657	-1.258	0.000
H5	1.511	-1.692	0.000
H6	-1.570	-0.596	0.000
H7	-1.940	0.903	0.879
H8	-1.940	0.903	-0.879
H9	0.272	1.909	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4902	2.4838	2.7283	3.6686	1.0868	1.0935	1.0935	2.2302
C2	1.4902		1.2707	2.2153	2.9636	2.1393	2.1300	2.1300	1.0868
N3	2.4838	1.2707		1.3885	1.8465	2.6675	3.1839	3.1839	1.9677
O4	2.7283	2.2153	1.3885		0.9578	2.3240	3.4914	3.4914	3.1911
H5	3.6686	2.9636	1.8465	0.9578		3.2707	4.4066	4.4066	3.8087
H6	1.0868	2.1393	2.6675	2.3240	3.2707		1.7765	1.7765	3.1097
H7	1.0935	2.1300	3.1839	3.4914	4.4066	1.7765		1.7577	2.5840
H8	1.0935	2.1300	3.1839	3.4914	4.4066	1.7765	1.7577		2.5840
H9	2.2302	1.0868	1.9677	3.1911	3.8087	3.1097	2.5840	2.5840

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.042	C1	C2	H9	119.027
C2	C1	H6	111.265	C2	C1	H7	110.108
C2	C1	H8	110.108	C2	N3	O4	112.763
N3	C2	H9	112.931	N3	O4	H5	102.254
H6	C1	H7	109.140	H6	C1	H8	109.140
H7	C1	H8	106.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.010
3	N	-0.141
4	O	-0.331
5	H	0.269
6	H	0.160
7	H	0.138
8	H	0.138
9	H	0.130

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

	x	y	z	Total
	-0.624	0.160	0.000	0.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.776	-3.945	0.000
y	-3.945	-20.996	0.000
z	0.000	0.000	-24.984

Traceless
	x	y	z
x	0.214	-3.945	0.000
y	-3.945	2.884	0.000
z	0.000	0.000	-3.098

Polar
3z²-r²	-6.196
x²-y²	-1.780
xy	-3.945
xz	0.000
yz	0.000

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

	x	y	z
x	5.847	-1.249	0.000
y	-1.249	5.942	0.000
z	0.000	0.000	3.352

<r²> (average value of r²) Å²

<r²>	78.303
(<r²>)^1/2	8.849

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)