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 B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.089476
Energy at 298.15K	-209.095523
Nuclear repulsion energy	117.317215

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3706	92.35
2	A	3153	3042	11.29
3	A	3106	2996	14.24
4	A	3036	2929	18.90
5	A	1744	1682	0.47
6	A	1455	1403	13.76
7	A	1434	1383	8.37
8	A	1373	1324	22.78
9	A	1281	1236	48.26
10	A	1149	1108	3.74
11	A	1027	991	159.21
12	A	910	878	10.28
13	A	569	549	14.05
14	A	323	312	3.45
15	A	3100	2990	12.79
16	A	1443	1392	9.04
17	A	1060	1023	1.52
18	A	902	870	9.10
19	A	426	411	128.56
20	A	289	279	0.12
21	A	204	196	0.13

Unscaled Zero Point Vibrational Energy (zpe) 15912.6 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 15349.3 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 B3PW91/aug-cc-pVDZ

A	B	C
1.53779	0.14176	0.13303

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.303	0.000
C2	0.000	0.565	0.000
N3	0.007	-0.710	0.000
O4	1.310	-1.212	0.000
H5	1.174	-2.166	0.000
H6	-2.136	0.599	0.000
H7	-1.370	1.953	0.885
H8	-1.370	1.953	-0.885
H9	0.948	1.121	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4905	2.3973	3.6207	4.2579	1.0963	1.1006	1.1006	2.2503
C2	1.4905		1.2754	2.2076	2.9730	2.1366	2.1414	2.1414	1.0987
N3	2.3973	1.2754		1.3962	1.8660	2.5117	3.1257	3.1257	2.0588
O4	3.6207	2.2076	1.3962		0.9640	3.8932	4.2403	4.2403	2.3609
H5	4.2579	2.9730	1.8660	0.9640		4.3136	4.9215	4.9215	3.2951
H6	1.0963	2.1366	2.5117	3.8932	4.3136		1.7893	1.7893	3.1279
H7	1.1006	2.1414	3.1257	4.2403	4.9215	1.7893		1.7699	2.6167
H8	1.1006	2.1414	3.1257	4.2403	4.9215	1.7893	1.7699		2.6167
H9	2.2503	1.0987	2.0588	2.3609	3.2951	3.1279	2.6167	2.6167

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.963	C1	C2	H9	119.949
C2	C1	H6	110.451	C2	C1	H7	110.569
C2	C1	H8	110.569	C2	N3	O4	111.368
N3	C2	H9	120.088	N3	O4	H5	102.952
H6	C1	H7	109.067	H6	C1	H8	109.067
H7	C1	H8	107.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.236
2	C	0.771
3	N	-0.212
4	O	-0.395
5	H	0.126
6	H	-0.118
7	H	-0.052
8	H	-0.052
9	H	-0.304

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

	x	y	z	Total
	-0.378	0.709	0.000	0.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.452	-2.101	0.000
y	-2.101	-19.049	0.000
z	0.000	0.000	-25.378

Traceless
	x	y	z
x	-3.238	-2.101	0.000
y	-2.101	6.366	0.000
z	0.000	0.000	-3.127

Polar
3z²-r²	-6.254
x²-y²	-6.403
xy	-2.101
xz	0.000
yz	0.000

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

	x	y	z
x	6.463	-1.453	0.000
y	-1.453	7.777	0.000
z	0.000	0.000	4.492

<r²> (average value of r²) Å²

<r²>	91.813
(<r²>)^1/2	9.582

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.088749
Energy at 298.15K
HF Energy	-209.088749
Nuclear repulsion energy	119.768346

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3710	92.86
2	A'	3183	3070	7.54
3	A'	3163	3052	4.10
4	A'	3043	2936	12.90
5	A'	1750	1688	8.97
6	A'	1448	1397	21.06
7	A'	1383	1334	33.12
8	A'	1368	1319	25.67
9	A'	1331	1284	28.81
10	A'	1138	1098	8.21
11	A'	950	916	152.59
12	A'	922	889	0.57
13	A'	677	653	12.06
14	A'	307	296	1.48
15	A"	3105	2995	10.42
16	A"	1450	1399	9.41
17	A"	1044	1007	0.72
18	A"	857	827	15.70
19	A"	512	494	45.34
20	A"	408	393	69.80
21	A"	21i	20i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15931.3 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 15367.4 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 B3PW91/aug-cc-pVDZ

A	B	C
0.60282	0.20988	0.16034

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.494	0.000
C2	0.000	0.858	0.000
N3	1.016	0.082	0.000
O4	0.658	-1.269	0.000
H5	1.515	-1.710	0.000
H6	-1.592	-0.590	0.000
H7	-1.942	0.924	0.884
H8	-1.942	0.924	-0.884
H9	0.279	1.916	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4933	2.4978	2.7460	3.6922	1.0935	1.1003	1.1003	2.2374
C2	1.4933		1.2782	2.2263	2.9814	2.1527	2.1350	2.1350	1.0939
N3	2.4978	1.2782		1.3972	1.8600	2.6932	3.1999	3.1999	1.9763
O4	2.7460	2.2263	1.3972		0.9636	2.3502	3.5143	3.5143	3.2070
H5	3.6922	2.9814	1.8600	0.9636		3.3025	4.4349	4.4349	3.8305
H6	1.0935	2.1527	2.6932	2.3502	3.3025		1.7880	1.7880	3.1279
H7	1.1003	2.1350	3.1999	3.5143	4.4349	1.7880		1.7677	2.5884
H8	1.1003	2.1350	3.1999	3.5143	4.4349	1.7880	1.7677		2.5884
H9	2.2374	1.0939	1.9763	3.2070	3.8305	3.1279	2.5884	2.5884

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.477	C1	C2	H9	118.910
C2	C1	H6	111.715	C2	C1	H7	109.882
C2	C1	H8	109.882	C2	N3	O4	112.557
N3	C2	H9	112.613	N3	O4	H5	102.412
H6	C1	H7	109.176	H6	C1	H8	109.176
H7	C1	H8	106.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.384
2	C	0.595
3	N	-0.123
4	O	-0.432
5	H	0.134
6	H	-0.124
7	H	-0.062
8	H	-0.062
9	H	-0.311

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

	x	y	z	Total
	-0.851	0.237	0.000	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.326	-3.853	0.000
y	-3.853	-21.344	0.000
z	0.000	0.000	-25.405

Traceless
	x	y	z
x	0.048	-3.853	0.000
y	-3.853	3.022	0.000
z	0.000	0.000	-3.070

Polar
3z²-r²	-6.140
x²-y²	-1.983
xy	-3.853
xz	0.000
yz	0.000

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

	x	y	z
x	6.901	-1.139	0.000
y	-1.139	6.869	0.000
z	0.000	0.000	4.490

<r²> (average value of r²) Å²

<r²>	79.322
(<r²>)^1/2	8.906

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)