CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-207.974938
Energy at 298.15K	-207.980869
Nuclear repulsion energy	115.100855

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3358	18.59
2	A	3149	3038	14.05
3	A	3129	3019	2.58
4	A	3047	2940	13.72
5	A	1675	1616	2.67
6	A	1541	1487	9.92
7	A	1458	1407	7.63
8	A	1412	1362	23.34
9	A	1279	1234	51.47
10	A	1156	1116	9.49
11	A	990	955	78.67
12	A	898	866	19.16
13	A	541	522	15.25
14	A	309	298	2.24
15	A	3093	2984	13.47
16	A	1550	1496	12.07
17	A	1111	1072	0.02
18	A	930	897	22.83
19	A	363	350	149.28
20	A	273	264	6.73
21	A	207	199	0.60

Unscaled Zero Point Vibrational Energy (zpe) 15794.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15240.4 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 B3LYP/3-21G

A	B	C
1.47192	0.13698	0.12833

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	1.364	0.000
C2	0.000	0.561	0.000
N3	-0.052	-0.722	0.000
O4	1.333	-1.257	0.000
H5	1.146	-2.236	0.000
H6	-2.134	0.694	0.000
H7	-1.317	2.009	0.886
H8	-1.317	2.009	-0.886
H9	0.954	1.086	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5035	2.4157	3.6946	4.3364	1.0927	1.0970	1.0970	2.2424
C2	1.5035		1.2836	2.2541	3.0225	2.1382	2.1493	2.1493	1.0890
N3	2.4157	1.2836		1.4850	1.9314	2.5175	3.1376	3.1376	2.0688
O4	3.6946	2.2541	1.4850		0.9962	3.9781	4.2987	4.2987	2.3732
H5	4.3364	3.0225	1.9314	0.9962		4.3985	4.9879	4.9879	3.3271
H6	1.0927	2.1382	2.5175	3.9781	4.3985		1.7839	1.7839	3.1129
H7	1.0970	2.1493	3.1376	4.2987	4.9879	1.7839		1.7718	2.6074
H8	1.0970	2.1493	3.1376	4.2987	4.9879	1.7839	1.7718		2.6074
H9	2.2424	1.0890	2.0688	2.3732	3.3271	3.1129	2.6074	2.6074

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.958	C1	C2	H9	118.884
C2	C1	H6	109.877	C2	C1	H7	110.498
C2	C1	H8	110.498	C2	N3	O4	108.795
N3	C2	H9	121.158	N3	O4	H5	100.371
H6	C1	H7	109.103	H6	C1	H8	109.103
H7	C1	H8	107.714

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.441	-0.467
2	H	0.362	0.343
3	N	-0.248	-0.327
4	C	0.089	-0.425
5	H	0.207	0.411
6	C	-0.615	0.144
7	H	0.222	0.135
8	H	0.212	0.135
9	H	0.212	0.051

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

	x	y	z	Total
	0.486	0.534	0.000	0.722
CHELPG
AIM
ESP	-0.470	0.503	0.000	0.688

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.208	-2.083	0.000
y	-2.083	-18.102	0.000
z	0.000	0.000	-24.796

Traceless
	x	y	z
x	-3.759	-2.083	0.000
y	-2.083	6.899	0.000
z	0.000	0.000	-3.141

Polar
3z²-r²	-6.282
x²-y²	-7.105
xy	-2.083
xz	0.000
yz	0.000

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

	x	y	z
x	4.695	-1.476	0.000
y	-1.476	6.659	0.000
z	0.000	0.000	2.434

<r²> (average value of r²) Å²

<r²>	93.996
(<r²>)^1/2	9.695

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-207.976268
Energy at 298.15K	-207.982164
HF Energy	-207.976268
Nuclear repulsion energy	117.947702

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3368	18.63
2	A'	3189	3077	3.34
3	A'	3155	3044	12.00
4	A'	3052	2945	10.05
5	A'	1682	1623	3.29
6	A'	1538	1484	14.91
7	A'	1448	1397	22.45
8	A'	1379	1331	0.62
9	A'	1334	1287	69.88
10	A'	1154	1113	17.53
11	A'	923	891	58.65
12	A'	884	853	42.43
13	A'	663	640	12.93
14	A'	314	303	2.19
15	A"	3093	2985	12.28
16	A"	1562	1507	14.56
17	A"	1107	1068	0.02
18	A"	877	846	15.79
19	A"	483	467	21.03
20	A"	343	331	123.65
21	A"	43	41	1.16

Unscaled Zero Point Vibrational Energy (zpe) 15856.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15299.7 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 B3LYP/3-21G

A	B	C
0.55667	0.21107	0.15756

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.474	0.000
C2	0.000	0.886	0.000
N3	1.038	0.128	0.000
O4	0.634	-1.301	0.000
H5	1.530	-1.735	0.000
H6	-1.519	-0.612	0.000
H7	-1.953	0.877	0.885
H8	-1.953	0.877	-0.885
H9	0.231	1.949	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5029	2.5077	2.7343	3.7058	1.0891	1.0971	1.0971	2.2326
C2	1.5029		1.2857	2.2774	3.0346	2.1338	2.1446	2.1446	1.0876
N3	2.5077	1.2857		1.4852	1.9261	2.6624	3.2086	3.2086	1.9921
O4	2.7343	2.2774	1.4852		0.9955	2.2607	3.4963	3.4963	3.2751
H5	3.7058	3.0346	1.9261	0.9955		3.2494	4.4431	4.4431	3.9058
H6	1.0891	2.1338	2.6624	2.2607	3.2494		1.7862	1.7862	3.1020
H7	1.0971	2.1446	3.2086	3.4963	4.4431	1.7862		1.7698	2.5890
H8	1.0971	2.1446	3.2086	3.4963	4.4431	1.7862	1.7698		2.5890
H9	2.2326	1.0876	1.9921	3.2751	3.9058	3.1020	2.5890	2.5890

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.954	C1	C2	H9	118.158
C2	C1	H6	109.789	C2	C1	H7	110.165
C2	C1	H8	110.165	C2	N3	O4	110.345
N3	C2	H9	113.888	N3	O4	H5	99.992
H6	C1	H7	109.580	H6	C1	H8	109.580
H7	C1	H8	107.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.631
2	C	0.077
3	N	-0.247
4	O	-0.444
5	H	0.365
6	H	0.243
7	H	0.211
8	H	0.211
9	H	0.215

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

	x	y	z	Total
	-0.502	0.271	0.000	0.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.526	-3.919	0.000
y	-3.919	-20.793	0.000
z	0.000	0.000	-24.825

Traceless
	x	y	z
x	0.283	-3.919	0.000
y	-3.919	2.882	0.000
z	0.000	0.000	-3.166

Polar
3z²-r²	-6.331
x²-y²	-1.733
xy	-3.919
xz	0.000
yz	0.000

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

	x	y	z
x	5.213	-1.386	0.000
y	-1.386	5.668	0.000
z	0.000	0.000	2.434

<r²> (average value of r²) Å²

<r²>	79.827
(<r²>)^1/2	8.935

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)