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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.075609
Energy at 298.15K	-209.081667
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3716	97.37
2	A	3177	3043	10.59
3	A	3128	2996	13.64
4	A	3060	2931	17.86
5	A	1769	1695	0.69
6	A	1459	1398	13.79
7	A	1440	1380	7.60
8	A	1375	1317	24.65
9	A	1287	1233	49.25
10	A	1154	1105	3.59
11	A	1041	997	159.93
12	A	914	875	8.08
13	A	571	547	13.77
14	A	321	308	3.34
15	A	3126	2995	12.18
16	A	1447	1386	8.91
17	A	1064	1020	1.62
18	A	905	867	8.68
19	A	426	408	130.17
20	A	291	279	0.14
21	A	206	197	0.13

Unscaled Zero Point Vibrational Energy (zpe) 16020.1 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 15345.6 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 B1B95/aug-cc-pVDZ

A	B	C
1.54754	0.14285	0.13404

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.291	1.298	0.000
C2	0.000	0.562	0.000
N3	0.006	-0.709	0.000
O4	1.305	-1.206	0.000
H5	1.175	-2.158	0.000
H6	-2.128	0.595	0.000
H7	-1.366	1.946	0.883
H8	-1.366	1.946	-0.883
H9	0.948	1.112	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4860	2.3896	3.6067	4.2456	1.0931	1.0972	1.0972	2.2461
C2	1.4860		1.2709	2.1975	2.9630	2.1280	2.1350	2.1350	1.0956
N3	2.3896	1.2709		1.3905	1.8617	2.5008	3.1156	3.1156	2.0498
O4	3.6067	2.1975	1.3905		0.9608	3.8764	4.2241	4.2241	2.3456
H5	4.2456	2.9630	1.8617	0.9608		4.2996	4.9065	4.9065	3.2781
H6	1.0931	2.1280	2.5008	3.8764	4.2996		1.7844	1.7844	3.1185
H7	1.0972	2.1350	3.1156	4.2241	4.9065	1.7844		1.7652	2.6124
H8	1.0972	2.1350	3.1156	4.2241	4.9065	1.7844	1.7652		2.6124
H9	2.2461	1.0956	2.0498	2.3456	3.2781	3.1185	2.6124	2.6124

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.976	C1	C2	H9	120.171
C2	C1	H6	110.270	C2	C1	H7	110.580
C2	C1	H8	110.580	C2	N3	O4	111.239
N3	C2	H9	119.853	N3	O4	H5	103.187
H6	C1	H7	109.115	H6	C1	H8	109.115
H7	C1	H8	107.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.367
2	C	0.802
3	N	-0.206
4	O	-0.377
5	H	0.113
6	H	-0.159
7	H	-0.089
8	H	-0.089
9	H	-0.362

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

	x	y	z	Total
	-0.380	0.695	0.000	0.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.474	-2.093	0.000
y	-2.093	-19.064	0.000
z	0.000	0.000	-25.361

Traceless
	x	y	z
x	-3.262	-2.093	0.000
y	-2.093	6.353	0.000
z	0.000	0.000	-3.092

Polar
3z²-r²	-6.183
x²-y²	-6.410
xy	-2.093
xz	0.000
yz	0.000

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

	x	y	z
x	6.395	-1.421	0.000
y	-1.421	7.685	0.000
z	0.000	0.000	4.455

<r²> (average value of r²) Å²

<r²>	91.243
(<r²>)^1/2	9.552

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.075172
Energy at 298.15K	-209.081110
HF Energy	-209.075172
Nuclear repulsion energy	120.293141

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3720	98.40
2	A'	3209	3074	6.15
3	A'	3187	3053	5.19
4	A'	3068	2938	12.24
5	A'	1775	1700	9.58
6	A'	1451	1390	20.81
7	A'	1388	1330	35.74
8	A'	1372	1314	26.65
9	A'	1336	1280	26.58
10	A'	1142	1094	7.79
11	A'	964	924	147.47
12	A'	930	890	4.26
13	A'	677	649	12.12
14	A'	306	293	1.49
15	A"	3131	2999	9.87
16	A"	1455	1394	9.28
17	A"	1048	1004	0.81
18	A"	863	826	14.70
19	A"	513	491	46.27
20	A"	411	394	70.85
21	A"	12	11	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16059.6 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 15383.5 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 B1B95/aug-cc-pVDZ

A	B	C
0.60435	0.21281	0.16213

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.441	0.484	0.000
C2	0.000	0.858	0.000
N3	1.013	0.085	0.000
O4	0.653	-1.259	0.000
H5	1.504	-1.704	0.000
H6	-1.572	-0.599	0.000
H7	-1.937	0.908	0.882
H8	-1.937	0.908	-0.882
H9	0.275	1.913	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4887	2.4857	2.7244	3.6689	1.0904	1.0969	1.0969	2.2332
C2	1.4887		1.2738	2.2152	2.9709	2.1430	2.1285	2.1285	1.0907
N3	2.4857	1.2738		1.3911	1.8554	2.6733	3.1864	3.1864	1.9717
O4	2.7244	2.2152	1.3911		0.9605	2.3210	3.4902	3.4902	3.1948
H5	3.6689	2.9709	1.8554	0.9605		3.2688	4.4093	4.4093	3.8207
H6	1.0904	2.1430	2.6733	2.3210	3.2688		1.7836	1.7836	3.1178
H7	1.0969	2.1285	3.1864	3.4902	4.4093	1.7836		1.7631	2.5842
H8	1.0969	2.1285	3.1864	3.4902	4.4093	1.7836	1.7631		2.5842
H9	2.2332	1.0907	1.9717	3.1948	3.8207	3.1178	2.5842	2.5842

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.095	C1	C2	H9	119.139
C2	C1	H6	111.451	C2	C1	H7	109.898
C2	C1	H8	109.898	C2	N3	O4	112.382
N3	C2	H9	112.766	N3	O4	H5	102.637
H6	C1	H7	109.259	H6	C1	H8	109.259
H7	C1	H8	106.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.523
2	C	0.618
3	N	-0.111
4	O	-0.414
5	H	0.119
6	H	-0.178
7	H	-0.101
8	H	-0.101
9	H	-0.355

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

	x	y	z	Total
	-0.828	0.227	0.000	0.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.345	-3.843	0.000
y	-3.843	-21.351	0.000
z	0.000	0.000	-25.388

Traceless
	x	y	z
x	0.024	-3.843	0.000
y	-3.843	3.016	0.000
z	0.000	0.000	-3.040

Polar
3z²-r²	-6.080
x²-y²	-1.994
xy	-3.843
xz	0.000
yz	0.000

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

	x	y	z
x	6.821	-1.109	0.000
y	-1.109	6.785	0.000
z	0.000	0.000	4.451

<r²> (average value of r²) Å²

<r²>	78.626
(<r²>)^1/2	8.867

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)