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 PBEPBE/3-21G

	hartrees
Energy at 0K	-207.727882
Energy at 298.15K	-207.733751
Nuclear repulsion energy	114.370561

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3362	3331	15.27
2	A	3082	3054	11.11
3	A	3050	3022	7.37
4	A	2975	2948	14.88
5	A	1597	1583	1.77
6	A	1490	1476	9.72
7	A	1404	1392	7.40
8	A	1367	1355	27.33
9	A	1229	1218	44.98
10	A	1123	1112	9.02
11	A	971	962	87.45
12	A	877	869	17.76
13	A	525	520	15.42
14	A	298	295	2.57
15	A	3028	3001	12.00
16	A	1501	1487	12.91
17	A	1064	1054	0.05
18	A	889	881	23.62
19	A	379	376	141.20
20	A	261	259	4.13
21	A	209	207	0.49

Unscaled Zero Point Vibrational Energy (zpe) 15340.6 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15201.0 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/3-21G

A	B	C
1.43512	0.13593	0.12718

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.283	1.358	0.000
C2	0.000	0.572	0.000
N3	-0.050	-0.727	0.000
O4	1.347	-1.256	0.000
H5	1.145	-2.243	0.000
H6	-2.142	0.668	0.000
H7	-1.342	2.009	0.893
H8	-1.342	2.009	-0.893
H9	0.958	1.110	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5052	2.4222	3.7083	4.3436	1.1018	1.1061	1.1061	2.2547
C2	1.5052		1.2993	2.2701	3.0388	2.1440	2.1592	2.1592	1.0987
N3	2.4222	1.2993		1.4941	1.9309	2.5137	3.1538	3.1538	2.0952
O4	3.7083	2.2701	1.4941		1.0081	3.9839	4.3223	4.3223	2.3976
H5	4.3436	3.0388	1.9309	1.0081		4.3904	5.0058	5.0058	3.3586
H6	1.1018	2.1440	2.5137	3.9839	4.3904		1.7986	1.7986	3.1310
H7	1.1061	2.1592	3.1538	4.3223	5.0058	1.7986		1.7858	2.6253
H8	1.1061	2.1592	3.1538	4.3223	5.0058	1.7986	1.7858		2.6253
H9	2.2547	1.0987	2.0952	2.3976	3.3586	3.1310	2.6253	2.6253

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.289	C1	C2	H9	119.145
C2	C1	H6	109.682	C2	C1	H7	110.632
C2	C1	H8	110.632	C2	N3	O4	108.515
N3	C2	H9	121.566	N3	O4	H5	99.162
H6	C1	H7	109.096	H6	C1	H8	109.096
H7	C1	H8	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.657
2	C	0.060
3	N	-0.249
4	O	-0.411
5	H	0.358
6	H	0.234
7	H	0.226
8	H	0.226
9	H	0.214

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

	x	y	z	Total
	-0.419	0.405	0.000	0.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.966	-2.234	0.000
y	-2.234	-18.023	0.000
z	0.000	0.000	-24.909

Traceless
	x	y	z
x	-3.500	-2.234	0.000
y	-2.234	6.915	0.000
z	0.000	0.000	-3.415

Polar
3z²-r²	-6.830
x²-y²	-6.943
xy	-2.234
xz	0.000
yz	0.000

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

	x	y	z
x	4.948	-1.594	0.000
y	-1.594	6.880	0.000
z	0.000	0.000	2.489

<r²> (average value of r²) Å²

<r²>	94.680
(<r²>)^1/2	9.730

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-207.729558
Energy at 298.15K
HF Energy	-207.729558
Nuclear repulsion energy	117.186622

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3345	14.21
2	A'	3119	3091	3.30
3	A'	3083	3055	10.51
4	A'	2982	2955	9.71
5	A'	1606	1591	1.15
6	A'	1488	1474	15.97
7	A'	1393	1380	26.23
8	A'	1329	1317	1.18
9	A'	1288	1277	67.17
10	A'	1120	1110	15.10
11	A'	904	896	54.88
12	A'	866	858	53.64
13	A'	644	638	12.36
14	A'	299	296	2.05
15	A"	3031	3003	10.08
16	A"	1511	1498	15.23
17	A"	1058	1048	0.01
18	A"	832	824	22.34
19	A"	478	474	25.62
20	A"	341	338	104.97
21	A"	35i	34i	1.54

Unscaled Zero Point Vibrational Energy (zpe) 15355.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15216.1 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/3-21G

A	B	C
0.54947	0.20898	0.15589

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.484	0.000
C2	0.000	0.892	0.000
N3	1.049	0.122	0.000
O4	0.626	-1.313	0.000
H5	1.538	-1.740	0.000
H6	-1.521	-0.612	0.000
H7	-1.961	0.890	0.892
H8	-1.961	0.890	-0.892
H9	0.243	1.962	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5041	2.5225	2.7442	3.7231	1.0985	1.1060	1.1060	2.2454
C2	1.5041		1.3008	2.2922	3.0484	2.1387	2.1545	2.1545	1.0969
N3	2.5225	1.3008		1.4963	1.9254	2.6721	3.2318	3.2318	2.0079
O4	2.7442	2.2922	1.4963		1.0069	2.2583	3.5133	3.5133	3.2969
H5	3.7231	3.0484	1.9254	1.0069		3.2600	4.4673	4.4673	3.9215
H6	1.0985	2.1387	2.6721	2.2583	3.2600		1.8013	1.8013	3.1198
H7	1.1060	2.1545	3.2318	3.5133	4.4673	1.8013		1.7830	2.6083
H8	1.1060	2.1545	3.2318	3.5133	4.4673	1.8013	1.7830		2.6083
H9	2.2454	1.0969	2.0079	3.2969	3.9215	3.1198	2.6083	2.6083

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.989	C1	C2	H9	118.539
C2	C1	H6	109.538	C2	C1	H7	110.338
C2	C1	H8	110.338	C2	N3	O4	109.874
N3	C2	H9	113.472	N3	O4	H5	98.678
H6	C1	H7	109.587	H6	C1	H8	109.587
H7	C1	H8	107.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.673
2	C	0.046
3	N	-0.249
4	O	-0.413
5	H	0.362
6	H	0.252
7	H	0.225
8	H	0.225
9	H	0.226

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

	x	y	z	Total
	-0.469	0.146	0.000	0.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.447	-3.928	0.000
y	-3.928	-20.648	0.000
z	0.000	0.000	-24.935

Traceless
	x	y	z
x	0.344	-3.928	0.000
y	-3.928	3.043	0.000
z	0.000	0.000	-3.388

Polar
3z²-r²	-6.775
x²-y²	-1.799
xy	-3.928
xz	0.000
yz	0.000

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

	x	y	z
x	5.446	-1.408	0.000
y	-1.408	5.837	0.000
z	0.000	0.000	2.485

<r²> (average value of r²) Å²

<r²>	80.504
(<r²>)^1/2	8.972

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)