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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-209.144546
Energy at 298.15K	-209.150569
HF Energy	-209.144546
Nuclear repulsion energy	117.920413

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3732	92.44
2	A'	3163	3023	12.17
3	A'	3123	2986	12.86
4	A'	3054	2920	17.40
5	A'	1772	1694	1.30
6	A'	1481	1416	13.73
7	A'	1456	1392	8.12
8	A'	1409	1347	22.50
9	A'	1305	1248	54.56
10	A'	1160	1109	4.02
11	A'	1049	1003	159.53
12	A'	927	886	5.37
13	A'	576	551	13.80
14	A'	329	314	3.04
15	A"	3114	2977	13.52
16	A"	1487	1422	8.81
17	A"	1090	1042	1.31
18	A"	923	883	9.62
19	A"	416	397	130.90
20	A"	294	281	0.45
21	A"	167	160	0.24

Unscaled Zero Point Vibrational Energy (zpe) 16098.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15390.1 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 wB97X-D/cc-pVTZ

A	B	C
1.56576	0.14276	0.13407

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.300	0.000
C2	0.000	0.562	0.000
N3	0.016	-0.702	0.000
O4	1.303	-1.213	0.000
H5	1.163	-2.159	0.000
H6	-2.128	0.600	0.000
H7	-1.367	1.942	0.879
H8	-1.367	1.942	-0.879
H9	0.934	1.123	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4904	2.3924	3.6140	4.2433	1.0876	1.0911	1.0911	2.2364
C2	1.4904		1.2635	2.2015	2.9593	2.1282	2.1321	2.1321	1.0898
N3	2.3924	1.2635		1.3847	1.8549	2.5080	3.1100	3.1100	2.0424
O4	3.6140	2.2015	1.3847		0.9570	3.8803	4.2251	4.2251	2.3643
H5	4.2433	2.9593	1.8549	0.9570		4.2946	4.8981	4.8981	3.2900
H6	1.0876	2.1282	2.5080	3.8803	4.2946		1.7754	1.7754	3.1065
H7	1.0911	2.1321	3.1100	4.2251	4.8981	1.7754		1.7585	2.5962
H8	1.0911	2.1321	3.1100	4.2251	4.8981	1.7754	1.7585		2.5962
H9	2.2364	1.0898	2.0424	2.3643	3.2900	3.1065	2.5962	2.5962

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.394	C1	C2	H9	119.356
C2	C1	H6	110.301	C2	C1	H7	110.400
C2	C1	H8	110.400	C2	N3	O4	112.386
N3	C2	H9	120.250	N3	O4	H5	103.246
H6	C1	H7	109.147	H6	C1	H8	109.147
H7	C1	H8	107.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	C	-0.049
3	N	-0.052
4	O	-0.243
5	H	0.208
6	H	0.094
7	H	0.086
8	H	0.086
9	H	0.084

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

	x	y	z	Total
	-0.337	0.611	0.000	0.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.142	-2.089	0.000
y	-2.089	-18.666	0.000
z	0.000	0.000	-24.989

Traceless
	x	y	z
x	-3.314	-2.089	0.000
y	-2.089	6.400	0.000
z	0.000	0.000	-3.086

Polar
3z²-r²	-6.171
x²-y²	-6.476
xy	-2.089
xz	0.000
yz	0.000

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

	x	y	z
x	5.742	-1.337	0.000
y	-1.337	7.175	0.000
z	0.000	0.000	3.821

<r²> (average value of r²) Å²

<r²>	90.953
(<r²>)^1/2	9.537

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-209.144081
Energy at 298.15K
HF Energy	-209.144081
Nuclear repulsion energy	120.422992

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3737	93.96
2	A'	3193	3052	7.29
3	A'	3172	3033	5.73
4	A'	3065	2930	12.38
5	A'	1777	1698	8.39
6	A'	1496	1430	17.52
7	A'	1426	1363	16.77
8	A'	1396	1334	39.83
9	A'	1354	1294	37.17
10	A'	1162	1110	11.18
11	A'	976	933	145.94
12	A'	929	888	0.61
13	A'	693	662	13.07
14	A'	329	315	1.30
15	A"	3121	2984	11.77
16	A"	1488	1422	9.48
17	A"	1076	1029	0.44
18	A"	867	829	14.03
19	A"	514	491	30.71
20	A"	395	378	88.25
21	A"	67i	64i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16135.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15425.4 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 wB97X-D/cc-pVTZ

A	B	C
0.60730	0.21231	0.16201

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.482	0.000
C2	0.000	0.856	0.000
N3	1.008	0.087	0.000
O4	0.661	-1.259	0.000
H5	1.514	-1.693	0.000
H6	-1.581	-0.594	0.000
H7	-1.935	0.906	0.878
H8	-1.935	0.906	-0.878
H9	0.266	1.907	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4920	2.4840	2.7322	3.6720	1.0849	1.0911	1.0911	2.2259
C2	1.4920		1.2674	2.2160	2.9644	2.1452	2.1257	2.1257	1.0845
N3	2.4840	1.2674		1.3908	1.8506	2.6772	3.1786	3.1786	1.9655
O4	2.7322	2.2160	1.3908		0.9572	2.3383	3.4925	3.4925	3.1912
H5	3.6720	2.9644	1.8506	0.9572		3.2844	4.4071	4.4071	3.8104
H6	1.0849	2.1452	2.6772	2.3383	3.2844		1.7735	1.7735	3.1091
H7	1.0911	2.1257	3.1786	3.4925	4.4071	1.7735		1.7552	2.5724
H8	1.0911	2.1257	3.1786	3.4925	4.4071	1.7735	1.7552		2.5724
H9	2.2259	1.0845	1.9655	3.1912	3.8104	3.1091	2.5724	2.5724

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.179	C1	C2	H9	118.672
C2	C1	H6	111.732	C2	C1	H7	109.783
C2	C1	H8	109.783	C2	N3	O4	112.860
N3	C2	H9	113.149	N3	O4	H5	102.451
H6	C1	H7	109.172	H6	C1	H8	109.172
H7	C1	H8	107.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	C	-0.092
3	N	-0.057
4	O	-0.243
5	H	0.207
6	H	0.109
7	H	0.092
8	H	0.092
9	H	0.130

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

	x	y	z	Total
	-0.736	0.192	0.000	0.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.905	-3.868	0.000
y	-3.868	-21.057	0.000
z	0.000	0.000	-25.008

Traceless
	x	y	z
x	0.128	-3.868	0.000
y	-3.868	2.900	0.000
z	0.000	0.000	-3.028

Polar
3z²-r²	-6.055
x²-y²	-1.848
xy	-3.868
xz	0.000
yz	0.000

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

	x	y	z
x	6.193	-1.164	0.000
y	-1.164	6.279	0.000
z	0.000	0.000	3.817

<r²> (average value of r²) Å²

<r²>	78.405
(<r²>)^1/2	8.855

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)