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/LANL2DZ

	hartrees
Energy at 0K	-209.106534
Energy at 298.15K	-209.112464
Nuclear repulsion energy	115.019326

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3548	45.31
2	A	3167	3044	24.23
3	A	3136	3015	8.01
4	A	3040	2922	21.23
5	A	1684	1619	1.58
6	A	1505	1446	16.31
7	A	1444	1388	7.03
8	A	1400	1346	30.49
9	A	1258	1209	51.14
10	A	1159	1114	10.20
11	A	990	952	89.26
12	A	869	836	47.74
13	A	543	522	19.40
14	A	311	299	3.08
15	A	3113	2992	26.39
16	A	1507	1448	18.82
17	A	1096	1053	0.56
18	A	926	890	26.09
19	A	403	387	198.31
20	A	279	268	1.14
21	A	195	187	0.28

Unscaled Zero Point Vibrational Energy (zpe) 15857.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15242.2 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/LANL2DZ

A	B	C
1.48516	0.13621	0.12776

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.284	1.357	0.000
C2	0.000	0.573	0.000
N3	-0.034	-0.724	0.000
O4	1.328	-1.261	0.000
H5	1.189	-2.233	0.000
H6	-2.149	0.687	0.000
H7	-1.339	2.006	0.885
H8	-1.339	2.006	-0.885
H9	0.954	1.109	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5046	2.4281	3.6983	4.3593	1.0943	1.0988	1.0988	2.2513
C2	1.5046		1.2976	2.2642	3.0471	2.1517	2.1516	2.1516	1.0942
N3	2.4281	1.2976		1.4637	1.9419	2.5423	3.1530	3.1530	2.0826
O4	3.6983	2.2642	1.4637		0.9813	3.9850	4.3091	4.3091	2.3997
H5	4.3593	3.0471	1.9419	0.9813		4.4344	5.0141	5.0141	3.3502
H6	1.0943	2.1517	2.5423	3.9850	4.4344		1.7835	1.7835	3.1310
H7	1.0988	2.1516	3.1530	4.3091	5.0141	1.7835		1.7698	2.6157
H8	1.0988	2.1516	3.1530	4.3091	5.0141	1.7835	1.7698		2.6157
H9	2.2513	1.0942	2.0826	2.3997	3.3502	3.1310	2.6157	2.6157

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.930	C1	C2	H9	119.218
C2	C1	H6	110.783	C2	C1	H7	110.510
C2	C1	H8	110.510	C2	N3	O4	110.021
N3	C2	H9	120.852	N3	O4	H5	103.395
H6	C1	H7	108.828	H6	C1	H8	108.828
H7	C1	H8	107.290

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.645
2	C	-0.111
3	N	-0.037
4	O	-0.466
5	H	0.369
6	H	0.231
7	H	0.215
8	H	0.215
9	H	0.228

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

	x	y	z	Total
	-0.583	0.902	0.000	1.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.681	-2.271	0.000
y	-2.271	-17.899	0.000
z	0.000	0.000	-25.121

Traceless
	x	y	z
x	-4.171	-2.271	0.000
y	-2.271	7.502	0.000
z	0.000	0.000	-3.331

Polar
3z²-r²	-6.663
x²-y²	-7.782
xy	-2.271
xz	0.000
yz	0.000

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

	x	y	z
x	4.965	-1.487	0.000
y	-1.487	6.901	0.000
z	0.000	0.000	2.827

<r²> (average value of r²) Å²

<r²>	94.551
(<r²>)^1/2	9.724

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-209.107588
Energy at 298.15K	-209.113542
HF Energy	-209.107588
Nuclear repulsion energy	117.554290

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3552	44.54
2	A'	3198	3074	14.70
3	A'	3180	3056	3.76
4	A'	3047	2928	14.87
5	A'	1698	1632	5.55
6	A'	1501	1443	21.79
7	A'	1434	1378	29.25
8	A'	1361	1308	0.63
9	A'	1310	1259	79.84
10	A'	1150	1106	15.04
11	A'	933	897	43.41
12	A'	856	823	90.88
13	A'	660	635	14.11
14	A'	299	287	2.44
15	A"	3116	2995	23.29
16	A"	1517	1458	21.14
17	A"	1084	1042	0.35
18	A"	875	841	21.95
19	A"	495	476	45.49
20	A"	397	381	138.75
21	A"	67	64	0.06

Unscaled Zero Point Vibrational Energy (zpe) 15935.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15317.1 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 B3LYP/LANL2DZ

A	B	C
0.57165	0.20399	0.15469

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.510	0.000
C2	0.000	0.882	0.000
N3	1.037	0.099	0.000
O4	0.652	-1.312	0.000
H5	1.517	-1.774	0.000
H6	-1.592	-0.574	0.000
H7	-1.955	0.933	0.884
H8	-1.955	0.933	-0.884
H9	0.272	1.938	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5065	2.5303	2.7890	3.7522	1.0915	1.0987	1.0987	2.2448
C2	1.5065		1.2992	2.2884	3.0584	2.1572	2.1466	2.1466	1.0907
N3	2.5303	1.2992		1.4623	1.9332	2.7139	3.2298	3.2298	1.9917
O4	2.7890	2.2884	1.4623		0.9810	2.3627	3.5526	3.5526	3.2719
H5	3.7522	3.0584	1.9332	0.9810		3.3334	4.4911	4.4911	3.9149
H6	1.0915	2.1572	2.7139	2.3627	3.3334		1.7847	1.7847	3.1280
H7	1.0987	2.1466	3.2298	3.5526	4.4911	1.7847		1.7689	2.5986
H8	1.0987	2.1466	3.2298	3.5526	4.4911	1.7847	1.7689		2.5986
H9	2.2448	1.0907	1.9917	3.2719	3.9149	3.1280	2.5986	2.5986

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.655	C1	C2	H9	118.741
C2	C1	H6	111.264	C2	C1	H7	109.987
C2	C1	H8	109.987	C2	N3	O4	111.795
N3	C2	H9	112.604	N3	O4	H5	102.818
H6	C1	H7	109.141	H6	C1	H8	109.141
H7	C1	H8	107.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.662
2	C	-0.149
3	N	-0.012
4	O	-0.478
5	H	0.375
6	H	0.265
7	H	0.217
8	H	0.217
9	H	0.226

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

	x	y	z	Total
	-0.797	0.480	0.000	0.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.912	-4.379	0.000
y	-4.379	-20.779	0.000
z	0.000	0.000	-25.213

Traceless
	x	y	z
x	0.085	-4.379	0.000
y	-4.379	3.283	0.000
z	0.000	0.000	-3.368

Polar
3z²-r²	-6.735
x²-y²	-2.132
xy	-4.379
xz	0.000
yz	0.000

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

	x	y	z
x	5.540	-1.375	0.000
y	-1.375	6.019	0.000
z	0.000	0.000	2.886

<r²> (average value of r²) Å²

<r²>	81.216
(<r²>)^1/2	9.012

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)