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/cc-pVDZ

	hartrees
Energy at 0K	-208.900020
Energy at 298.15K	-208.906006
Nuclear repulsion energy	116.469838

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3638	77.56
2	A	3079	3061	9.40
3	A	3013	2995	20.24
4	A	2961	2944	23.27
5	A	1668	1659	0.07
6	A	1407	1399	14.65
7	A	1385	1377	8.30
8	A	1328	1320	19.62
9	A	1225	1218	47.29
10	A	1117	1111	2.86
11	A	992	986	152.33
12	A	883	878	12.72
13	A	550	547	13.21
14	A	312	310	3.28
15	A	3023	3005	12.75
16	A	1397	1389	7.94
17	A	1018	1012	0.18
18	A	872	867	7.76
19	A	440	437	116.78
20	A	278	277	0.42
21	A	217	216	0.68

Unscaled Zero Point Vibrational Energy (zpe) 15412.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15322.6 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/cc-pVDZ

A	B	C
1.49942	0.14035	0.13154

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

Geometric Data calculated at PBEPBE/cc-pVDZ

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	0.006	-0.718	0.000
O4	1.322	-1.214	0.000
H5	1.164	-2.179	0.000
H6	-2.146	0.590	0.000
H7	-1.389	1.963	0.891
H8	-1.389	1.963	-0.891
H9	0.954	1.139	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4943	2.4090	3.6377	4.2683	1.1066	1.1112	1.1112	2.2622
C2	1.4943		1.2896	2.2220	2.9867	2.1460	2.1588	2.1588	1.1099
N3	2.4090	1.2896		1.4068	1.8642	2.5178	3.1510	3.1510	2.0848
O4	3.6377	2.2220	1.4068		0.9778	3.9091	4.2710	4.2710	2.3814
H5	4.2683	2.9867	1.8642	0.9778		4.3148	4.9466	4.9466	3.3243
H6	1.1066	2.1460	2.5178	3.9091	4.3148		1.8038	1.8038	3.1484
H7	1.1112	2.1588	3.1510	4.2710	4.9466	1.8038		1.7822	2.6392
H8	1.1112	2.1588	3.1510	4.2710	4.9466	1.8038	1.7822		2.6392
H9	2.2622	1.1099	2.0848	2.3814	3.3243	3.1484	2.6392	2.6392

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.653	C1	C2	H9	119.885
C2	C1	H6	110.308	C2	C1	H7	111.047
C2	C1	H8	111.047	C2	N3	O4	110.911
N3	C2	H9	120.462	N3	O4	H5	101.317
H6	C1	H7	108.848	H6	C1	H8	108.848
H7	C1	H8	106.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	C	0.003
3	N	-0.109
4	O	-0.161
5	H	0.158
6	H	0.043
7	H	0.053
8	H	0.053
9	H	-0.005

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

	x	y	z	Total
	-0.256	0.246	0.000	0.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.950	-2.250	0.000
y	-2.250	-18.598	0.000
z	0.000	0.000	-24.862

Traceless
	x	y	z
x	-3.219	-2.250	0.000
y	-2.250	6.308	0.000
z	0.000	0.000	-3.088

Polar
3z²-r²	-6.177
x²-y²	-6.351
xy	-2.250
xz	0.000
yz	0.000

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

	x	y	z
x	5.672	-1.537	0.000
y	-1.537	7.194	0.000
z	0.000	0.000	3.212

<r²> (average value of r²) Å²

<r²>	92.400
(<r²>)^1/2	9.612

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-208.899714
Energy at 298.15K	-208.905621
HF Energy	-208.899714
Nuclear repulsion energy	118.917128

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3645	78.88
2	A'	3108	3090	5.28
3	A'	3084	3066	7.27
4	A'	2971	2953	13.62
5	A'	1672	1662	7.33
6	A'	1401	1393	20.54
7	A'	1335	1327	22.15
8	A'	1317	1309	27.57
9	A'	1279	1272	29.21
10	A'	1106	1100	7.30
11	A'	908	903	151.78
12	A'	901	896	0.20
13	A'	656	652	11.87
14	A'	301	299	1.13
15	A"	3031	3013	9.44
16	A"	1407	1398	8.85
17	A"	1002	997	0.11
18	A"	819	814	15.12
19	A"	507	504	39.96
20	A"	385	383	65.12
21	A"	54	53	0.05

Unscaled Zero Point Vibrational Energy (zpe) 15454.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15364.5 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 PBEPBE/cc-pVDZ

A	B	C
0.59134	0.20830	0.15867

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.497	0.000
C2	0.000	0.867	0.000
N3	1.027	0.081	0.000
O4	0.651	-1.278	0.000
H5	1.529	-1.708	0.000
H6	-1.580	-0.600	0.000
H7	-1.962	0.922	0.890
H8	-1.962	0.922	-0.890
H9	0.285	1.934	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4979	2.5126	2.7514	3.7072	1.1041	1.1107	1.1107	2.2544
C2	1.4979		1.2928	2.2415	2.9948	2.1559	2.1552	2.1552	1.1044
N3	2.5126	1.2928		1.4097	1.8585	2.6939	3.2295	3.2295	1.9954
O4	2.7514	2.2415	1.4097		0.9773	2.3319	3.5297	3.5297	3.2323
H5	3.7072	2.9948	1.8585	0.9773		3.3003	4.4602	4.4602	3.8484
H6	1.1041	2.1559	2.6939	2.3319	3.3003		1.8037	1.8037	3.1463
H7	1.1107	2.1552	3.2295	3.5297	4.4602	1.8037		1.7805	2.6207
H8	1.1107	2.1552	3.2295	3.5297	4.4602	1.8037	1.7805		2.6207
H9	2.2544	1.1044	1.9954	3.2323	3.8484	3.1463	2.6207	2.6207

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.253	C1	C2	H9	119.294
C2	C1	H6	110.992	C2	C1	H7	110.536
C2	C1	H8	110.536	C2	N3	O4	112.001
N3	C2	H9	112.454	N3	O4	H5	100.697
H6	C1	H7	109.053	H6	C1	H8	109.053
H7	C1	H8	106.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.024
3	N	-0.112
4	O	-0.165
5	H	0.163
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.023

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

	x	y	z	Total
	-0.500	-0.034	0.000	0.501
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.658	-3.803	0.000
y	-3.803	-21.037	0.000
z	0.000	0.000	-24.867

Traceless
	x	y	z
x	0.294	-3.803	0.000
y	-3.803	2.726	0.000
z	0.000	0.000	-3.020

Polar
3z²-r²	-6.039
x²-y²	-1.621
xy	-3.803
xz	0.000
yz	0.000

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

	x	y	z
x	6.026	-1.279	0.000
y	-1.279	6.184	0.000
z	0.000	0.000	3.202

<r²> (average value of r²) Å²

<r²>	79.697
(<r²>)^1/2	8.927

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)