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 BLYP/6-31+G**

	hartrees
Energy at 0K	-209.089912
Energy at 298.15K	-209.095776
Nuclear repulsion energy	115.517783

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3652	75.15
2	A	3061	3044	15.08
3	A	3020	3004	16.20
4	A	2956	2940	22.88
5	A	1643	1634	0.40
6	A	1447	1439	11.56
7	A	1388	1380	1.54
8	A	1358	1350	17.23
9	A	1237	1230	53.27
10	A	1111	1105	3.80
11	A	944	939	92.52
12	A	845	840	69.99
13	A	539	536	18.51
14	A	312	311	3.08
15	A	3002	2986	15.91
16	A	1445	1437	10.44
17	A	1041	1035	0.84
18	A	875	870	9.91
19	A	394	392	141.93
20	A	269	268	0.95
21	A	192	191	0.27

Unscaled Zero Point Vibrational Energy (zpe) 15373.2 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 15291.8 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 BLYP/6-31+G**

A	B	C
1.49376	0.13748	0.12895

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.298	1.335	0.000
C2	0.000	0.571	0.000
N3	-0.016	-0.719	0.000
O4	1.331	-1.243	0.000
H5	1.171	-2.207	0.000
H6	-2.155	0.647	0.000
H7	-1.363	1.989	0.888
H8	-1.363	1.989	-0.888
H9	0.956	1.117	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5058	2.4211	3.6815	4.3174	1.0996	1.1043	1.1043	2.2645
C2	1.5058		1.2898	2.2495	3.0148	2.1565	2.1578	2.1578	1.1014
N3	2.4211	1.2898		1.4448	1.9033	2.5383	3.1519	3.1519	2.0773
O4	3.6815	2.2495	1.4448		0.9780	3.9653	4.2997	4.2997	2.3893
H5	4.3174	3.0148	1.9033	0.9780		4.3826	4.9814	4.9814	3.3314
H6	1.0996	2.1565	2.5383	3.9653	4.3826		1.7934	1.7934	3.1469
H7	1.1043	2.1578	3.1519	4.2997	4.9814	1.7934		1.7752	2.6320
H8	1.1043	2.1578	3.1519	4.2997	4.9814	1.7934	1.7752		2.6320
H9	2.2645	1.1014	2.0773	2.3893	3.3314	3.1469	2.6320	2.6320

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.805	C1	C2	H9	119.775
C2	C1	H6	110.759	C2	C1	H7	110.580
C2	C1	H8	110.580	C2	N3	O4	110.567
N3	C2	H9	120.420	N3	O4	H5	101.816
H6	C1	H7	108.919	H6	C1	H8	108.919
H7	C1	H8	106.983

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.276
2	H	0.344
3	N	-0.224
4	C	0.027
5	H	0.137
6	C	-0.503
7	H	0.173
8	H	0.162
9	H	0.162

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

	x	y	z	Total
	0.527	0.777	0.000	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.305	-2.154	0.000
y	-2.154	-19.240	0.000
z	0.000	0.000	-25.967

Traceless
	x	y	z
x	-3.701	-2.154	0.000
y	-2.154	6.896	0.000
z	0.000	0.000	-3.195

Polar
3z²-r²	-6.389
x²-y²	-7.065
xy	-2.154
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>	94.453
(<r²>)^1/2	9.719

Conformer 2 (CS cis)

Jump to S1C1

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

	hartrees
Energy at 0K	-209.089156
Energy at 298.15K
HF Energy	-209.089156
Nuclear repulsion energy	117.893654

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3659	74.94
2	A'	3095	3078	8.59
3	A'	3073	3057	6.00
4	A'	2963	2947	15.69
5	A'	1647	1638	10.26
6	A'	1444	1436	14.88
7	A'	1366	1358	11.02
8	A'	1319	1312	10.46
9	A'	1287	1280	65.10
10	A'	1105	1099	10.13
11	A'	888	884	30.49
12	A'	824	819	117.24
13	A'	648	645	15.51
14	A'	296	294	1.64
15	A"	3007	2991	13.32
16	A"	1452	1445	10.88
17	A"	1026	1021	0.51
18	A"	827	822	16.91
19	A"	482	479	41.29
20	A"	373	371	89.66
21	A"	52i	52i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15372.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 15291.5 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 BLYP/6-31+G**

A	B	C
0.57838	0.20440	0.15544

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.505	0.000
C2	0.000	0.872	0.000
N3	1.034	0.095	0.000
O4	0.658	-1.302	0.000
H5	1.535	-1.734	0.000
H6	-1.610	-0.581	0.000
H7	-1.960	0.937	0.887
H8	-1.960	0.937	-0.887
H9	0.279	1.933	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5085	2.5305	2.7866	3.7418	1.0966	1.1041	1.1041	2.2525
C2	1.5085		1.2930	2.2712	3.0237	2.1687	2.1523	2.1523	1.0971
N3	2.5305	1.2930		1.4470	1.8961	2.7287	3.2339	3.2339	1.9865
O4	2.7866	2.2712	1.4470		0.9774	2.3792	3.5569	3.5569	3.2570
H5	3.7418	3.0237	1.8961	0.9774		3.3489	4.4868	4.4868	3.8754
H6	1.0966	2.1687	2.7287	2.3792	3.3489		1.7927	1.7927	3.1447
H7	1.1041	2.1523	3.2339	3.5569	4.4868	1.7927		1.7731	2.6063
H8	1.1041	2.1523	3.2339	3.5569	4.4868	1.7927	1.7731		2.6063
H9	2.2525	1.0971	1.9865	3.2570	3.8754	3.1447	2.6063	2.6063

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	129.026	C1	C2	H9	118.801
C2	C1	H6	111.735	C2	C1	H7	109.976
C2	C1	H8	109.976	C2	N3	O4	111.851
N3	C2	H9	112.174	N3	O4	H5	101.126
H6	C1	H7	109.097	H6	C1	H8	109.097
H7	C1	H8	106.828

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.522
2	C	0.040
3	N	-0.237
4	O	-0.288
5	H	0.354
6	H	0.187
7	H	0.163
8	H	0.163
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
	-0.843	0.392	0.000	0.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.660	-4.032	0.000
y	-4.032	-21.920	0.000
z	0.000	0.000	-26.013

Traceless
	x	y	z
x	0.306	-4.032	0.000
y	-4.032	2.916	0.000
z	0.000	0.000	-3.222

Polar
3z²-r²	-6.445
x²-y²	-1.740
xy	-4.032
xz	0.000
yz	0.000

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

	x	y	z
x	6.853	-1.248	0.000
y	-1.248	6.922	0.000
z	0.000	0.000	4.229

<r²> (average value of r²) Å²

<r²>	81.528
(<r²>)^1/2	9.029

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)