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/6-311G*

	hartrees
Energy at 0K	-207.932363
Energy at 298.15K	-207.938580
Nuclear repulsion energy	118.848418

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4200	3798	92.39
2	A	3294	2979	39.33
3	A	3279	2966	1.34
4	A	3186	2881	29.70
5	A	1953	1766	10.32
6	A	1620	1465	17.93
7	A	1600	1447	26.47
8	A	1541	1394	25.48
9	A	1433	1296	61.96
10	A	1251	1132	8.81
11	A	1159	1048	146.03
12	A	992	897	2.43
13	A	614	555	15.66
14	A	354	320	2.11
15	A	3233	2924	35.53
16	A	1613	1459	9.17
17	A	1202	1087	2.71
18	A	1007	911	9.17
19	A	394	356	184.87
20	A	320	290	4.81
21	A	208	188	0.30

Unscaled Zero Point Vibrational Energy (zpe) 17225.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15579.1 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 HF/6-311G*

A	B	C
1.61130	0.14403	0.13549

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.298	1.291	0.000
C2	0.000	0.547	0.000
N3	0.021	-0.701	0.000
O4	1.297	-1.194	0.000
H5	1.198	-2.127	0.000
H6	-2.130	0.602	0.000
H7	-1.369	1.930	0.875
H8	-1.369	1.930	-0.875
H9	0.929	1.100	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4960	2.3887	3.5933	4.2326	1.0812	1.0855	1.0855	2.2350
C2	1.4960		1.2475	2.1713	2.9301	2.1310	2.1337	2.1337	1.0814
N3	2.3887	1.2475		1.3686	1.8496	2.5147	3.1013	3.1013	2.0165
O4	3.5933	2.1713	1.3686		0.9381	3.8697	4.1996	4.1996	2.3234
H5	4.2326	2.9301	1.8496	0.9381		4.3042	4.8803	4.8803	3.2381
H6	1.0812	2.1310	2.5147	3.8697	4.3042		1.7635	1.7635	3.0998
H7	1.0855	2.1337	3.1013	4.1996	4.8803	1.7635		1.7492	2.5953
H8	1.0855	2.1337	3.1013	4.1996	4.8803	1.7635	1.7492		2.5953
H9	2.2350	1.0814	2.0165	2.3234	3.2381	3.0998	2.5953	2.5953

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.811	C1	C2	H9	119.391
C2	C1	H6	110.522	C2	C1	H7	110.484
C2	C1	H8	110.484	C2	N3	O4	112.106
N3	C2	H9	119.798	N3	O4	H5	105.080
H6	C1	H7	108.960	H6	C1	H8	108.960
H7	C1	H8	107.354

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	O	-0.572	-0.345	-0.492
2	H	0.439	0.454	0.450
3	N	-0.127	-0.382	-0.369
4	C	0.034	-0.519	-0.537
5	H	0.209	0.476	0.489
6	C	-0.665	0.099	0.141
7	H	0.239	0.090	0.132
8	H	0.222	0.090	0.132
9	H	0.222	0.037	0.055

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

	x	y	z	Total
	0.469	0.634	0.000	0.788
CHELPG
AIM
ESP	-0.436	0.600	0.000	0.742

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.852	-1.996	0.000
y	-1.996	-18.496	0.000
z	0.000	0.000	-25.181

Traceless
	x	y	z
x	-4.014	-1.996	0.000
y	-1.996	7.021	0.000
z	0.000	0.000	-3.007

Polar
3z²-r²	-6.014
x²-y²	-7.356
xy	-1.996
xz	0.000
yz	0.000

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

	x	y	z
x	4.767	-1.167	0.000
y	-1.167	6.509	0.000
z	0.000	0.000	3.119

<r²> (average value of r²) Å²

<r²>	90.354
(<r²>)^1/2	9.505

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-207.931108
Energy at 298.15K	-207.937288
HF Energy	-207.931108
Nuclear repulsion energy	121.290970

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4203	3801	96.92
2	A'	3333	3015	28.99
3	A'	3319	3002	2.19
4	A'	3190	2885	24.22
5	A'	1961	1774	17.86
6	A'	1616	1462	23.44
7	A'	1551	1403	26.58
8	A'	1539	1392	60.83
9	A'	1487	1345	27.25
10	A'	1246	1127	12.95
11	A'	1088	984	140.31
12	A'	973	880	0.60
13	A'	731	661	15.57
14	A'	337	305	1.79
15	A"	3233	2924	32.51
16	A"	1624	1468	10.93
17	A"	1189	1075	1.52
18	A"	969	876	7.65
19	A"	534	483	23.50
20	A"	402	364	157.27
21	A"	53	48	0.09

Unscaled Zero Point Vibrational Energy (zpe) 17288.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15635.7 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/6-311G*

A	B	C
0.62065	0.21300	0.16331

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.471	0.000
C2	0.000	0.845	0.000
N3	0.997	0.090	0.000
O4	0.680	-1.241	0.000
H5	1.507	-1.683	0.000
H6	-1.593	-0.597	0.000
H7	-1.938	0.894	0.874
H8	-1.938	0.894	-0.874
H9	0.253	1.892	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4990	2.4785	2.7339	3.6597	1.0775	1.0856	1.0856	2.2194
C2	1.4990		1.2504	2.1934	2.9424	2.1488	2.1265	2.1265	1.0778
N3	2.4785	1.2504		1.3684	1.8447	2.6804	3.1663	3.1663	1.9497
O4	2.7339	2.1934	1.3684		0.9378	2.3627	3.4889	3.4889	3.1620
H5	3.6597	2.9424	1.8447	0.9378		3.2851	4.3897	4.3897	3.7885
H6	1.0775	2.1488	2.6804	2.3627	3.2851		1.7619	1.7619	3.0993
H7	1.0856	2.1265	3.1663	3.4889	4.3897	1.7619		1.7475	2.5615
H8	1.0856	2.1265	3.1663	3.4889	4.3897	1.7619	1.7475		2.5615
H9	2.2194	1.0778	1.9497	3.1620	3.7885	3.0993	2.5615	2.5615

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.474	C1	C2	H9	117.995
C2	C1	H6	111.980	C2	C1	H7	109.689
C2	C1	H8	109.689	C2	N3	O4	113.686
N3	C2	H9	113.531	N3	O4	H5	104.695
H6	C1	H7	109.080	H6	C1	H8	109.080
H7	C1	H8	107.202

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.687
2	C	0.011
3	N	-0.119
4	O	-0.585
5	H	0.443
6	H	0.268
7	H	0.224
8	H	0.224
9	H	0.221

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

	x	y	z	Total
	-0.623	0.358	0.000	0.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.939	-4.123	0.000
y	-4.123	-21.252	0.000
z	0.000	0.000	-25.204

Traceless
	x	y	z
x	0.290	-4.123	0.000
y	-4.123	2.819	0.000
z	0.000	0.000	-3.109

Polar
3z²-r²	-6.217
x²-y²	-1.686
xy	-4.123
xz	0.000
yz	0.000

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

	x	y	z
x	5.382	-1.276	0.000
y	-1.276	5.542	0.000
z	0.000	0.000	3.129

<r²> (average value of r²) Å²

<r²>	78.017
(<r²>)^1/2	8.833

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)