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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-208.947231
Energy at 298.15K	-208.953211
Nuclear repulsion energy	116.675282

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3691	82.66
2	A	3068	3040	12.79
3	A	3009	2982	20.16
4	A	2961	2934	21.27
5	A	1663	1648	0.24
6	A	1433	1420	14.21
7	A	1396	1383	9.89
8	A	1347	1335	25.48
9	A	1240	1229	48.77
10	A	1119	1108	2.93
11	A	983	974	147.91
12	A	884	876	19.07
13	A	552	547	14.64
14	A	315	312	3.18
15	A	3013	2986	15.88
16	A	1427	1414	10.26
17	A	1032	1022	0.37
18	A	877	869	9.41
19	A	434	430	131.85
20	A	277	274	0.35
21	A	208	206	0.48

Unscaled Zero Point Vibrational Energy (zpe) 15480.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15339.8 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 PBEPBE/6-311G**

A	B	C
1.51748	0.14039	0.13168

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	1.305	0.000
C2	0.000	0.572	0.000
N3	0.005	-0.711	0.000
O4	1.322	-1.218	0.000
H5	1.162	-2.176	0.000
H6	-2.138	0.593	0.000
H7	-1.388	1.956	0.886
H8	-1.388	1.956	-0.886
H9	0.948	1.133	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4942	2.4030	3.6400	4.2648	1.0985	1.1030	1.1030	2.2563
C2	1.4942		1.2832	2.2250	2.9834	2.1386	2.1510	2.1510	1.1016
N3	2.4030	1.2832		1.4108	1.8664	2.5094	3.1371	3.1371	2.0713
O4	3.6400	2.2250	1.4108		0.9713	3.9056	4.2664	4.2664	2.3806
H5	4.2648	2.9834	1.8664	0.9713		4.3083	4.9357	4.9357	3.3160
H6	1.0985	2.1386	2.5094	3.9056	4.3083		1.7910	1.7910	3.1332
H7	1.1030	2.1510	3.1371	4.2664	4.9357	1.7910		1.7719	2.6299
H8	1.1030	2.1510	3.1371	4.2664	4.9357	1.7910	1.7719		2.6299
H9	2.2563	1.1016	2.0713	2.3806	3.3160	3.1332	2.6299	2.6299

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.620	C1	C2	H9	119.984
C2	C1	H6	110.216	C2	C1	H7	110.936
C2	C1	H8	110.936	C2	N3	O4	111.277
N3	C2	H9	120.397	N3	O4	H5	101.569
H6	C1	H7	108.890	H6	C1	H8	108.890
H7	C1	H8	106.880

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.342
2	C	0.014
3	N	-0.140
4	O	-0.288
5	H	0.252
6	H	0.136
7	H	0.135
8	H	0.135
9	H	0.097

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

	x	y	z	Total
	-0.318	0.383	0.000	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.359	-2.231	0.000
y	-2.231	-18.767	0.000
z	0.000	0.000	-25.209

Traceless
	x	y	z
x	-3.371	-2.231	0.000
y	-2.231	6.517	0.000
z	0.000	0.000	-3.146

Polar
3z²-r²	-6.292
x²-y²	-6.592
xy	-2.231
xz	0.000
yz	0.000

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

	x	y	z
x	5.791	-1.501	0.000
y	-1.501	7.362	0.000
z	0.000	0.000	3.445

<r²> (average value of r²) Å²

<r²>	92.441
(<r²>)^1/2	9.615

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-208.946960
Energy at 298.15K	-208.952829
HF Energy	-208.946960
Nuclear repulsion energy	119.114202

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3700	82.03
2	A'	3098	3070	7.63
3	A'	3076	3048	5.99
4	A'	2970	2943	13.15
5	A'	1668	1652	7.94
6	A'	1430	1417	20.58
7	A'	1351	1339	22.03
8	A'	1329	1316	29.76
9	A'	1293	1281	37.37
10	A'	1110	1100	8.54
11	A'	903	895	79.50
12	A'	890	882	72.68
13	A'	661	655	12.39
14	A'	302	299	1.38
15	A"	3021	2993	12.69
16	A"	1436	1423	10.95
17	A"	1017	1008	0.28
18	A"	824	817	17.74
19	A"	507	503	47.45
20	A"	389	385	71.36
21	A"	26	26	0.06

Unscaled Zero Point Vibrational Energy (zpe) 15517.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15376.0 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 PBEPBE/6-311G**

A	B	C
0.59219	0.20872	0.15892

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.496	0.000
C2	0.000	0.867	0.000
N3	1.022	0.086	0.000
O4	0.653	-1.280	0.000
H5	1.525	-1.707	0.000
H6	-1.579	-0.592	0.000
H7	-1.954	0.918	0.885
H8	-1.954	0.918	-0.885
H9	0.282	1.926	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4970	2.5065	2.7529	3.7020	1.0958	1.1026	1.1026	2.2463
C2	1.4970		1.2863	2.2437	2.9916	2.1503	2.1461	2.1461	1.0960
N3	2.5065	1.2863		1.4148	1.8623	2.6889	3.2151	3.2151	1.9833
O4	2.7529	2.2437	1.4148		0.9706	2.3363	3.5235	3.5235	3.2271
H5	3.7020	2.9916	1.8623	0.9706		3.2985	4.4476	4.4476	3.8398
H6	1.0958	2.1503	2.6889	2.3363	3.2985		1.7904	1.7904	3.1315
H7	1.1026	2.1461	3.2151	3.5235	4.4476	1.7904		1.7699	2.6076
H8	1.1026	2.1461	3.2151	3.5235	4.4476	1.7904	1.7699		2.6076
H9	2.2463	1.0960	1.9833	3.2271	3.8398	3.1315	2.6076	2.6076

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.291	C1	C2	H9	119.244
C2	C1	H6	111.113	C2	C1	H7	110.368
C2	C1	H8	110.368	C2	N3	O4	112.245
N3	C2	H9	112.465	N3	O4	H5	101.006
H6	C1	H7	109.059	H6	C1	H8	109.059
H7	C1	H8	106.763

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.356
2	C	-0.025
3	N	-0.133
4	O	-0.301
5	H	0.258
6	H	0.154
7	H	0.138
8	H	0.138
9	H	0.126

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

	x	y	z	Total
	-0.583	0.093	0.000	0.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.984	-3.898	0.000
y	-3.898	-21.210	0.000
z	0.000	0.000	-25.221

Traceless
	x	y	z
x	0.231	-3.898	0.000
y	-3.898	2.893	0.000
z	0.000	0.000	-3.124

Polar
3z²-r²	-6.248
x²-y²	-1.774
xy	-3.898
xz	0.000
yz	0.000

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

	x	y	z
x	6.188	-1.304	0.000
y	-1.304	6.289	0.000
z	0.000	0.000	3.452

<r²> (average value of r²) Å²

<r²>	79.707
(<r²>)^1/2	8.928

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)