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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.923061
Energy at 298.15K	-207.929276
Nuclear repulsion energy	118.494497

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4188	3814	125.46
2	A	3286	2992	29.36
3	A	3271	2979	1.08
4	A	3172	2888	24.94
5	A	1940	1767	8.22
6	A	1582	1441	19.81
7	A	1567	1427	12.42
8	A	1508	1373	21.22
9	A	1408	1282	59.36
10	A	1239	1128	6.07
11	A	1142	1040	150.70
12	A	981	893	3.13
13	A	611	556	15.16
14	A	351	320	2.82
15	A	3228	2940	25.28
16	A	1573	1432	8.08
17	A	1188	1081	3.32
18	A	996	907	8.17
19	A	379	345	146.72
20	A	318	290	4.60
21	A	217	197	0.15

Unscaled Zero Point Vibrational Energy (zpe) 17072.3 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 15546.0 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 HF/aug-cc-pVDZ

A	B	C
1.59243	0.14350	0.13493

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.296	0.000
C2	0.000	0.549	0.000
N3	0.018	-0.704	0.000
O4	1.298	-1.199	0.000
H5	1.192	-2.135	0.000
H6	-2.134	0.603	0.000
H7	-1.361	1.938	0.880
H8	-1.361	1.938	-0.880
H9	0.935	1.104	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4965	2.3930	3.6002	4.2388	1.0870	1.0914	1.0914	2.2399
C2	1.4965		1.2530	2.1779	2.9372	2.1349	2.1346	2.1346	1.0872
N3	2.3930	1.2530		1.3734	1.8516	2.5174	3.1071	3.1071	2.0272
O4	3.6002	2.1779	1.3734		0.9420	3.8769	4.2060	4.2060	2.3319
H5	4.2388	2.9372	1.8516	0.9420		4.3082	4.8872	4.8872	3.2496
H6	1.0870	2.1349	2.5174	3.8769	4.3082		1.7762	1.7762	3.1098
H7	1.0914	2.1346	3.1071	4.2060	4.8872	1.7762		1.7605	2.5966
H8	1.0914	2.1346	3.1071	4.2060	4.8872	1.7762	1.7605		2.5966
H9	2.2399	1.0872	2.0272	2.3319	3.2496	3.1098	2.5966	2.5966

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.740	C1	C2	H9	119.371
C2	C1	H6	110.448	C2	C1	H7	110.162
C2	C1	H8	110.162	C2	N3	O4	111.954
N3	C2	H9	119.889	N3	O4	H5	104.659
H6	C1	H7	109.247	H6	C1	H8	109.247
H7	C1	H8	107.517

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.149
2	C	0.677
3	N	-0.211
4	O	-0.560
5	H	0.144
6	H	-0.053
7	H	0.024
8	H	0.024
9	H	-0.194

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

	x	y	z	Total
	-0.441	0.888	0.000	0.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.732	-1.946	0.000
y	-1.946	-19.000	0.000
z	0.000	0.000	-25.446

Traceless
	x	y	z
x	-3.509	-1.946	0.000
y	-1.946	6.589	0.000
z	0.000	0.000	-3.080

Polar
3z²-r²	-6.160
x²-y²	-6.732
xy	-1.946
xz	0.000
yz	0.000

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

	x	y	z
x	5.753	-1.245	0.000
y	-1.245	7.163	0.000
z	0.000	0.000	4.189

<r²> (average value of r²) Å²

<r²>	90.808
(<r²>)^1/2	9.529

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.921623
Energy at 298.15K	-207.927812
HF Energy	-207.921623
Nuclear repulsion energy	120.921571

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4192	3817	129.11
2	A'	3326	3028	20.33
3	A'	3311	3015	0.57
4	A'	3176	2892	20.03
5	A'	1948	1774	17.45
6	A'	1576	1435	22.03
7	A'	1519	1383	27.13
8	A'	1508	1373	48.14
9	A'	1462	1331	23.60
10	A'	1232	1122	12.31
11	A'	1070	974	142.07
12	A'	972	885	0.70
13	A'	726	661	15.10
14	A'	336	306	1.61
15	A"	3230	2941	22.54
16	A"	1582	1441	8.68
17	A"	1171	1066	1.88
18	A"	958	872	9.67
19	A"	529	482	20.39
20	A"	400	364	120.73
21	A"	60	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17140.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 15608.5 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 HF/aug-cc-pVDZ

A	B	C
0.61821	0.21168	0.16242

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	0.477	0.000
C2	0.000	0.845	0.000
N3	1.001	0.087	0.000
O4	0.678	-1.247	0.000
H5	1.511	-1.686	0.000
H6	-1.602	-0.596	0.000
H7	-1.935	0.909	0.879
H8	-1.935	0.909	-0.879
H9	0.257	1.897	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4999	2.4858	2.7418	3.6703	1.0835	1.0913	1.0913	2.2240
C2	1.4999		1.2557	2.1993	2.9480	2.1552	2.1266	2.1266	1.0832
N3	2.4858	1.2557		1.3725	1.8450	2.6913	3.1733	3.1733	1.9572
O4	2.7418	2.1993	1.3725		0.9418	2.3711	3.4997	3.4997	3.1724
H5	3.6703	2.9480	1.8450	0.9418		3.2984	4.4026	4.4026	3.7965
H6	1.0835	2.1552	2.6913	2.3711	3.2984		1.7745	1.7745	3.1106
H7	1.0913	2.1266	3.1733	3.4997	4.4026	1.7745		1.7587	2.5610
H8	1.0913	2.1266	3.1733	3.4997	4.4026	1.7745	1.7587		2.5610
H9	2.2240	1.0832	1.9572	3.1724	3.7965	3.1106	2.5610	2.5610

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.648	C1	C2	H9	117.948
C2	C1	H6	112.062	C2	C1	H7	109.295
C2	C1	H8	109.295	C2	N3	O4	113.531
N3	C2	H9	113.404	N3	O4	H5	104.181
H6	C1	H7	109.352	H6	C1	H8	109.352
H7	C1	H8	107.369

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.255
2	C	0.562
3	N	-0.147
4	O	-0.580
5	H	0.146
6	H	-0.044
7	H	0.013
8	H	0.013
9	H	-0.218

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

	x	y	z	Total
	-0.915	0.406	0.000	1.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.338	-3.943	0.000
y	-3.943	-21.470	0.000
z	0.000	0.000	-25.473

Traceless
	x	y	z
x	0.133	-3.943	0.000
y	-3.943	2.936	0.000
z	0.000	0.000	-3.069

Polar
3z²-r²	-6.138
x²-y²	-1.869
xy	-3.943
xz	0.000
yz	0.000

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

	x	y	z
x	6.299	-1.116	0.000
y	-1.116	6.318	0.000
z	0.000	0.000	4.194

<r²> (average value of r²) Å²

<r²>	78.555
(<r²>)^1/2	8.863

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)